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 16:28:34 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_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.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_12." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -4951.08 COOR>REMARK E-NOE_restraints: 141.247 COOR>REMARK E-CDIH_restraints: 10.4463 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.63682E-02 COOR>REMARK RMS-CDIH_restraints: 0.805911 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 2 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 2 2 2 15 61 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 16:11:51 created by user: COOR>ATOM 1 HA1 GLY 1 4.553 -1.300 3.553 1.00 37.67 COOR>ATOM 2 HA2 GLY 1 4.639 -1.075 1.812 1.00 37.67 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 19:28:13 $ X-PLOR>!$RCSfile: waterrefine12.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 52.243000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 2.909000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.905000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.319000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.004000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.676000 X-PLOR>evaluate ($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= 3058(MAXA= 36000) NBOND= 3049(MAXB= 36000) NTHETA= 5424(MAXT= 36000) NGRP= 229(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= 3706(MAXA= 36000) NBOND= 3481(MAXB= 36000) NTHETA= 5640(MAXT= 36000) NGRP= 445(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= 3103(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 5439(MAXT= 36000) NGRP= 244(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= 3751(MAXA= 36000) NBOND= 3511(MAXB= 36000) NTHETA= 5655(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3121(MAXA= 36000) NBOND= 3091(MAXB= 36000) NTHETA= 5445(MAXT= 36000) NGRP= 250(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3769(MAXA= 36000) NBOND= 3523(MAXB= 36000) NTHETA= 5661(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3271(MAXA= 36000) NBOND= 3191(MAXB= 36000) NTHETA= 5495(MAXT= 36000) NGRP= 300(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= 3919(MAXA= 36000) NBOND= 3623(MAXB= 36000) NTHETA= 5711(MAXT= 36000) NGRP= 516(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= 3454(MAXA= 36000) NBOND= 3313(MAXB= 36000) NTHETA= 5556(MAXT= 36000) NGRP= 361(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= 4102(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 5772(MAXT= 36000) NGRP= 577(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= 3517(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 5577(MAXT= 36000) NGRP= 382(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= 4165(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 5793(MAXT= 36000) NGRP= 598(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= 3520(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 5578(MAXT= 36000) NGRP= 383(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= 4168(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 5794(MAXT= 36000) NGRP= 599(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= 3556(MAXA= 36000) NBOND= 3381(MAXB= 36000) NTHETA= 5590(MAXT= 36000) NGRP= 395(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= 4204(MAXA= 36000) NBOND= 3813(MAXB= 36000) NTHETA= 5806(MAXT= 36000) NGRP= 611(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3598(MAXA= 36000) NBOND= 3409(MAXB= 36000) NTHETA= 5604(MAXT= 36000) NGRP= 409(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= 4246(MAXA= 36000) NBOND= 3841(MAXB= 36000) NTHETA= 5820(MAXT= 36000) NGRP= 625(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= 3691(MAXA= 36000) NBOND= 3471(MAXB= 36000) NTHETA= 5635(MAXT= 36000) NGRP= 440(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= 4339(MAXA= 36000) NBOND= 3903(MAXB= 36000) NTHETA= 5851(MAXT= 36000) NGRP= 656(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= 3691(MAXA= 36000) NBOND= 3471(MAXB= 36000) NTHETA= 5635(MAXT= 36000) NGRP= 440(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= 4339(MAXA= 36000) NBOND= 3903(MAXB= 36000) NTHETA= 5851(MAXT= 36000) NGRP= 656(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= 3718(MAXA= 36000) NBOND= 3489(MAXB= 36000) NTHETA= 5644(MAXT= 36000) NGRP= 449(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= 4366(MAXA= 36000) NBOND= 3921(MAXB= 36000) NTHETA= 5860(MAXT= 36000) NGRP= 665(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= 3925(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 5713(MAXT= 36000) NGRP= 518(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= 4573(MAXA= 36000) NBOND= 4059(MAXB= 36000) NTHETA= 5929(MAXT= 36000) NGRP= 734(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= 4108(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 5774(MAXT= 36000) NGRP= 579(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= 4756(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 5990(MAXT= 36000) NGRP= 795(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= 4177(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 5797(MAXT= 36000) NGRP= 602(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= 4825(MAXA= 36000) NBOND= 4227(MAXB= 36000) NTHETA= 6013(MAXT= 36000) NGRP= 818(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= 4345(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 5853(MAXT= 36000) NGRP= 658(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= 4993(MAXA= 36000) NBOND= 4339(MAXB= 36000) NTHETA= 6069(MAXT= 36000) NGRP= 874(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= 4399(MAXA= 36000) NBOND= 3943(MAXB= 36000) NTHETA= 5871(MAXT= 36000) NGRP= 676(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= 5047(MAXA= 36000) NBOND= 4375(MAXB= 36000) NTHETA= 6087(MAXT= 36000) NGRP= 892(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4426(MAXA= 36000) NBOND= 3961(MAXB= 36000) NTHETA= 5880(MAXT= 36000) NGRP= 685(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= 5074(MAXA= 36000) NBOND= 4393(MAXB= 36000) NTHETA= 6096(MAXT= 36000) NGRP= 901(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= 4582(MAXA= 36000) NBOND= 4065(MAXB= 36000) NTHETA= 5932(MAXT= 36000) NGRP= 737(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= 5230(MAXA= 36000) NBOND= 4497(MAXB= 36000) NTHETA= 6148(MAXT= 36000) NGRP= 953(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= 4720(MAXA= 36000) NBOND= 4157(MAXB= 36000) NTHETA= 5978(MAXT= 36000) NGRP= 783(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= 5368(MAXA= 36000) NBOND= 4589(MAXB= 36000) NTHETA= 6194(MAXT= 36000) NGRP= 999(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= 4900(MAXA= 36000) NBOND= 4277(MAXB= 36000) NTHETA= 6038(MAXT= 36000) NGRP= 843(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= 5548(MAXA= 36000) NBOND= 4709(MAXB= 36000) NTHETA= 6254(MAXT= 36000) NGRP= 1059(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= 5077(MAXA= 36000) NBOND= 4395(MAXB= 36000) NTHETA= 6097(MAXT= 36000) NGRP= 902(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= 5725(MAXA= 36000) NBOND= 4827(MAXB= 36000) NTHETA= 6313(MAXT= 36000) NGRP= 1118(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= 5101(MAXA= 36000) NBOND= 4411(MAXB= 36000) NTHETA= 6105(MAXT= 36000) NGRP= 910(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= 5749(MAXA= 36000) NBOND= 4843(MAXB= 36000) NTHETA= 6321(MAXT= 36000) NGRP= 1126(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= 5101(MAXA= 36000) NBOND= 4411(MAXB= 36000) NTHETA= 6105(MAXT= 36000) NGRP= 910(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= 5749(MAXA= 36000) NBOND= 4843(MAXB= 36000) NTHETA= 6321(MAXT= 36000) NGRP= 1126(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= 5179(MAXA= 36000) NBOND= 4463(MAXB= 36000) NTHETA= 6131(MAXT= 36000) NGRP= 936(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= 5827(MAXA= 36000) NBOND= 4895(MAXB= 36000) NTHETA= 6347(MAXT= 36000) NGRP= 1152(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= 5404(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 6206(MAXT= 36000) NGRP= 1011(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= 6052(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 6422(MAXT= 36000) NGRP= 1227(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= 5416(MAXA= 36000) NBOND= 4621(MAXB= 36000) NTHETA= 6210(MAXT= 36000) NGRP= 1015(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= 6064(MAXA= 36000) NBOND= 5053(MAXB= 36000) NTHETA= 6426(MAXT= 36000) NGRP= 1231(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5419(MAXA= 36000) NBOND= 4623(MAXB= 36000) NTHETA= 6211(MAXT= 36000) NGRP= 1016(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6067(MAXA= 36000) NBOND= 5055(MAXB= 36000) NTHETA= 6427(MAXT= 36000) NGRP= 1232(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 5731(MAXA= 36000) NBOND= 4831(MAXB= 36000) NTHETA= 6315(MAXT= 36000) NGRP= 1120(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= 6379(MAXA= 36000) NBOND= 5263(MAXB= 36000) NTHETA= 6531(MAXT= 36000) NGRP= 1336(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= 5845(MAXA= 36000) NBOND= 4907(MAXB= 36000) NTHETA= 6353(MAXT= 36000) NGRP= 1158(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= 6493(MAXA= 36000) NBOND= 5339(MAXB= 36000) NTHETA= 6569(MAXT= 36000) NGRP= 1374(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= 5950(MAXA= 36000) NBOND= 4977(MAXB= 36000) NTHETA= 6388(MAXT= 36000) NGRP= 1193(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= 6598(MAXA= 36000) NBOND= 5409(MAXB= 36000) NTHETA= 6604(MAXT= 36000) NGRP= 1409(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= 6151(MAXA= 36000) NBOND= 5111(MAXB= 36000) NTHETA= 6455(MAXT= 36000) NGRP= 1260(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= 6799(MAXA= 36000) NBOND= 5543(MAXB= 36000) NTHETA= 6671(MAXT= 36000) NGRP= 1476(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= 6202(MAXA= 36000) NBOND= 5145(MAXB= 36000) NTHETA= 6472(MAXT= 36000) NGRP= 1277(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= 6850(MAXA= 36000) NBOND= 5577(MAXB= 36000) NTHETA= 6688(MAXT= 36000) NGRP= 1493(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= 6340(MAXA= 36000) NBOND= 5237(MAXB= 36000) NTHETA= 6518(MAXT= 36000) NGRP= 1323(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= 6988(MAXA= 36000) NBOND= 5669(MAXB= 36000) NTHETA= 6734(MAXT= 36000) NGRP= 1539(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= 6406(MAXA= 36000) NBOND= 5281(MAXB= 36000) NTHETA= 6540(MAXT= 36000) NGRP= 1345(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= 7054(MAXA= 36000) NBOND= 5713(MAXB= 36000) NTHETA= 6756(MAXT= 36000) NGRP= 1561(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= 6541(MAXA= 36000) NBOND= 5371(MAXB= 36000) NTHETA= 6585(MAXT= 36000) NGRP= 1390(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= 7189(MAXA= 36000) NBOND= 5803(MAXB= 36000) NTHETA= 6801(MAXT= 36000) NGRP= 1606(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5503(MAXB= 36000) NTHETA= 6651(MAXT= 36000) NGRP= 1456(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= 7387(MAXA= 36000) NBOND= 5935(MAXB= 36000) NTHETA= 6867(MAXT= 36000) NGRP= 1672(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= 6790(MAXA= 36000) NBOND= 5537(MAXB= 36000) NTHETA= 6668(MAXT= 36000) NGRP= 1473(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= 7438(MAXA= 36000) NBOND= 5969(MAXB= 36000) NTHETA= 6884(MAXT= 36000) NGRP= 1689(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= 6790(MAXA= 36000) NBOND= 5537(MAXB= 36000) NTHETA= 6668(MAXT= 36000) NGRP= 1473(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= 7438(MAXA= 36000) NBOND= 5969(MAXB= 36000) NTHETA= 6884(MAXT= 36000) NGRP= 1689(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= 6790(MAXA= 36000) NBOND= 5537(MAXB= 36000) NTHETA= 6668(MAXT= 36000) NGRP= 1473(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= 7438(MAXA= 36000) NBOND= 5969(MAXB= 36000) NTHETA= 6884(MAXT= 36000) NGRP= 1689(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= 6808(MAXA= 36000) NBOND= 5549(MAXB= 36000) NTHETA= 6674(MAXT= 36000) NGRP= 1479(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= 7456(MAXA= 36000) NBOND= 5981(MAXB= 36000) NTHETA= 6890(MAXT= 36000) NGRP= 1695(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= 6808(MAXA= 36000) NBOND= 5549(MAXB= 36000) NTHETA= 6674(MAXT= 36000) NGRP= 1479(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= 7456(MAXA= 36000) NBOND= 5981(MAXB= 36000) NTHETA= 6890(MAXT= 36000) NGRP= 1695(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= 6808(MAXA= 36000) NBOND= 5549(MAXB= 36000) NTHETA= 6674(MAXT= 36000) NGRP= 1479(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= 7456(MAXA= 36000) NBOND= 5981(MAXB= 36000) NTHETA= 6890(MAXT= 36000) NGRP= 1695(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= 6832(MAXA= 36000) NBOND= 5565(MAXB= 36000) NTHETA= 6682(MAXT= 36000) NGRP= 1487(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= 7480(MAXA= 36000) NBOND= 5997(MAXB= 36000) NTHETA= 6898(MAXT= 36000) NGRP= 1703(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= 6976(MAXA= 36000) NBOND= 5661(MAXB= 36000) NTHETA= 6730(MAXT= 36000) NGRP= 1535(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= 7624(MAXA= 36000) NBOND= 6093(MAXB= 36000) NTHETA= 6946(MAXT= 36000) NGRP= 1751(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= 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= 7012(MAXA= 36000) NBOND= 5685(MAXB= 36000) NTHETA= 6742(MAXT= 36000) NGRP= 1547(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= 7660(MAXA= 36000) NBOND= 6117(MAXB= 36000) NTHETA= 6958(MAXT= 36000) NGRP= 1763(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= 7159(MAXA= 36000) NBOND= 5783(MAXB= 36000) NTHETA= 6791(MAXT= 36000) NGRP= 1596(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= 7807(MAXA= 36000) NBOND= 6215(MAXB= 36000) NTHETA= 7007(MAXT= 36000) NGRP= 1812(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= 7159(MAXA= 36000) NBOND= 5783(MAXB= 36000) NTHETA= 6791(MAXT= 36000) NGRP= 1596(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= 7807(MAXA= 36000) NBOND= 6215(MAXB= 36000) NTHETA= 7007(MAXT= 36000) NGRP= 1812(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= 7159(MAXA= 36000) NBOND= 5783(MAXB= 36000) NTHETA= 6791(MAXT= 36000) NGRP= 1596(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= 7807(MAXA= 36000) NBOND= 6215(MAXB= 36000) NTHETA= 7007(MAXT= 36000) NGRP= 1812(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= 7159(MAXA= 36000) NBOND= 5783(MAXB= 36000) NTHETA= 6791(MAXT= 36000) NGRP= 1596(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= 7807(MAXA= 36000) NBOND= 6215(MAXB= 36000) NTHETA= 7007(MAXT= 36000) NGRP= 1812(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= 7273(MAXA= 36000) NBOND= 5859(MAXB= 36000) NTHETA= 6829(MAXT= 36000) NGRP= 1634(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= 7921(MAXA= 36000) NBOND= 6291(MAXB= 36000) NTHETA= 7045(MAXT= 36000) NGRP= 1850(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= 7273(MAXA= 36000) NBOND= 5859(MAXB= 36000) NTHETA= 6829(MAXT= 36000) NGRP= 1634(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= 7273(MAXA= 36000) NBOND= 5859(MAXB= 36000) NTHETA= 6829(MAXT= 36000) NGRP= 1634(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 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 3 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 6 atoms have been selected out of 7273 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 7273 SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7273 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 7273 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7273 %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 7273 %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 7273 %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 7273 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 7273 %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 7273 %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 7273 %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 7273 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7273 %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 7273 %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 7273 %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 7273 %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 7273 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7273 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7273 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7273 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4332 atoms have been selected out of 7273 SELRPN: 4332 atoms have been selected out of 7273 SELRPN: 4332 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7273 SELRPN: 2941 atoms have been selected out of 7273 SELRPN: 2941 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12996 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20797 exclusions, 7575 interactions(1-4) and 13222 GB exclusions NBONDS: found 760466 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14556.261 grad(E)=10.024 E(BOND)=2.870 E(ANGL)=6.706 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=883.308 E(ELEC)=-16779.484 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14647.117 grad(E)=8.725 E(BOND)=6.619 E(ANGL)=12.009 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=874.956 E(ELEC)=-16871.040 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-14830.867 grad(E)=7.782 E(BOND)=117.559 E(ANGL)=165.996 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=839.185 E(ELEC)=-17283.945 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15034.524 grad(E)=6.235 E(BOND)=273.384 E(ANGL)=71.247 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=811.879 E(ELEC)=-17521.373 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 0.0004 ----------------------- | Etotal =-15116.609 grad(E)=6.718 E(BOND)=546.821 E(ANGL)=17.020 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=783.463 E(ELEC)=-17794.252 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15394.298 grad(E)=6.154 E(BOND)=593.858 E(ANGL)=20.113 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=786.359 E(ELEC)=-18124.967 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-15582.876 grad(E)=8.488 E(BOND)=971.484 E(ANGL)=45.871 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=811.103 E(ELEC)=-18741.673 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16045.081 grad(E)=11.293 E(BOND)=794.919 E(ANGL)=116.814 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=872.056 E(ELEC)=-19159.209 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16045.110 grad(E)=11.222 E(BOND)=794.935 E(ANGL)=114.306 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=871.265 E(ELEC)=-19155.956 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16522.670 grad(E)=9.309 E(BOND)=772.597 E(ANGL)=109.508 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=941.842 E(ELEC)=-19676.956 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16526.782 grad(E)=8.734 E(BOND)=760.571 E(ANGL)=84.313 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=933.002 E(ELEC)=-19635.007 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-16718.749 grad(E)=6.996 E(BOND)=466.658 E(ANGL)=61.099 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=922.074 E(ELEC)=-19498.919 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-16723.631 grad(E)=6.321 E(BOND)=495.300 E(ANGL)=45.041 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=923.251 E(ELEC)=-19517.561 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-16814.452 grad(E)=5.491 E(BOND)=383.711 E(ANGL)=21.527 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=919.789 E(ELEC)=-19469.818 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16834.929 grad(E)=6.053 E(BOND)=324.388 E(ANGL)=26.575 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=917.742 E(ELEC)=-19433.973 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-16907.640 grad(E)=6.505 E(BOND)=244.574 E(ANGL)=122.220 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=904.912 E(ELEC)=-19509.685 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-16910.666 grad(E)=5.992 E(BOND)=255.152 E(ANGL)=94.151 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=906.765 E(ELEC)=-19497.074 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17025.300 grad(E)=5.739 E(BOND)=199.785 E(ANGL)=87.991 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=900.777 E(ELEC)=-19544.192 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-17133.199 grad(E)=7.172 E(BOND)=199.030 E(ANGL)=87.432 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=900.039 E(ELEC)=-19650.039 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-17380.514 grad(E)=7.675 E(BOND)=367.118 E(ANGL)=57.525 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=873.878 E(ELEC)=-20009.374 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17383.786 grad(E)=8.129 E(BOND)=401.874 E(ANGL)=66.996 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=872.991 E(ELEC)=-20055.987 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 760735 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17482.037 grad(E)=7.708 E(BOND)=808.337 E(ANGL)=76.059 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=839.918 E(ELEC)=-20536.690 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-17540.917 grad(E)=5.584 E(BOND)=609.258 E(ANGL)=25.439 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=849.070 E(ELEC)=-20355.023 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-17591.637 grad(E)=5.251 E(BOND)=540.727 E(ANGL)=24.016 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=845.955 E(ELEC)=-20332.674 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-17629.492 grad(E)=5.822 E(BOND)=458.477 E(ANGL)=31.757 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=840.993 E(ELEC)=-20291.058 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-17687.825 grad(E)=7.085 E(BOND)=381.135 E(ANGL)=91.505 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=855.975 E(ELEC)=-20346.779 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-17696.476 grad(E)=6.074 E(BOND)=396.026 E(ANGL)=58.130 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=851.300 E(ELEC)=-20332.272 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-17788.913 grad(E)=5.912 E(BOND)=356.076 E(ANGL)=68.511 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=881.762 E(ELEC)=-20425.601 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17804.437 grad(E)=6.471 E(BOND)=358.349 E(ANGL)=86.382 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=906.422 E(ELEC)=-20485.929 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-17843.399 grad(E)=7.381 E(BOND)=318.332 E(ANGL)=62.708 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=929.966 E(ELEC)=-20484.745 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-17869.320 grad(E)=5.542 E(BOND)=328.122 E(ANGL)=37.314 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=920.094 E(ELEC)=-20485.189 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-17922.189 grad(E)=5.257 E(BOND)=340.251 E(ANGL)=32.583 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=927.370 E(ELEC)=-20552.732 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-18013.471 grad(E)=6.406 E(BOND)=481.343 E(ANGL)=57.005 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=969.184 E(ELEC)=-20851.342 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761197 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-18056.105 grad(E)=8.089 E(BOND)=706.228 E(ANGL)=97.145 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=1057.797 E(ELEC)=-21247.614 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-18102.035 grad(E)=6.077 E(BOND)=584.144 E(ANGL)=48.571 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=1014.267 E(ELEC)=-21079.356 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-18212.152 grad(E)=5.517 E(BOND)=468.816 E(ANGL)=27.307 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=1049.298 E(ELEC)=-21087.913 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18225.524 grad(E)=6.126 E(BOND)=436.107 E(ANGL)=31.344 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=1068.638 E(ELEC)=-21091.952 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-18273.947 grad(E)=7.256 E(BOND)=369.727 E(ANGL)=116.933 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=1102.899 E(ELEC)=-21193.846 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-18304.108 grad(E)=5.726 E(BOND)=375.848 E(ANGL)=56.380 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=1088.692 E(ELEC)=-21155.367 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-18361.948 grad(E)=5.427 E(BOND)=283.948 E(ANGL)=53.189 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=1057.626 E(ELEC)=-21087.050 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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 | ------------------------------------------------------------------------------- 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 7273 X-PLOR> vector do (refx=x) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refy=y) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refz=z) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2921 atoms have been selected out of 7273 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7273 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7273 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7273 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7273 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7273 SELRPN: 0 atoms have been selected out of 7273 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21819 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20797 exclusions, 7575 interactions(1-4) and 13222 GB exclusions NBONDS: found 761220 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 =-18361.948 grad(E)=5.427 E(BOND)=283.948 E(ANGL)=53.189 | | E(DIHE)=1178.629 E(IMPR)=0.017 E(VDW )=1057.626 E(ELEC)=-21087.050 | | E(HARM)=0.000 E(CDIH)=10.446 E(NCS )=0.000 E(NOE )=141.247 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18371.759 grad(E)=5.226 E(BOND)=284.789 E(ANGL)=52.637 | | E(DIHE)=1178.386 E(IMPR)=0.017 E(VDW )=1054.514 E(ELEC)=-21092.452 | | E(HARM)=0.001 E(CDIH)=9.853 E(NCS )=0.000 E(NOE )=140.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18443.039 grad(E)=3.915 E(BOND)=303.791 E(ANGL)=51.412 | | E(DIHE)=1176.206 E(IMPR)=0.077 E(VDW )=1026.955 E(ELEC)=-21141.058 | | E(HARM)=0.107 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=133.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-18494.592 grad(E)=5.235 E(BOND)=392.022 E(ANGL)=66.514 | | E(DIHE)=1172.267 E(IMPR)=0.451 E(VDW )=978.494 E(ELEC)=-21229.987 | | E(HARM)=0.751 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=122.169 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18685.091 grad(E)=3.698 E(BOND)=439.964 E(ANGL)=73.766 | | E(DIHE)=1166.225 E(IMPR)=2.812 E(VDW )=899.098 E(ELEC)=-21370.864 | | E(HARM)=3.011 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=97.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-18765.429 grad(E)=5.550 E(BOND)=589.464 E(ANGL)=111.111 | | E(DIHE)=1159.264 E(IMPR)=8.489 E(VDW )=815.304 E(ELEC)=-21538.127 | | E(HARM)=8.596 E(CDIH)=8.288 E(NCS )=0.000 E(NOE )=72.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-18833.402 grad(E)=9.718 E(BOND)=744.639 E(ANGL)=234.428 | | E(DIHE)=1148.019 E(IMPR)=31.590 E(VDW )=684.832 E(ELEC)=-21767.036 | | E(HARM)=30.570 E(CDIH)=20.837 E(NCS )=0.000 E(NOE )=38.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-18921.080 grad(E)=5.058 E(BOND)=592.778 E(ANGL)=165.229 | | E(DIHE)=1152.565 E(IMPR)=19.881 E(VDW )=735.543 E(ELEC)=-21669.937 | | E(HARM)=19.105 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=50.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-19078.014 grad(E)=3.889 E(BOND)=496.877 E(ANGL)=214.122 | | E(DIHE)=1146.025 E(IMPR)=31.432 E(VDW )=678.352 E(ELEC)=-21724.581 | | E(HARM)=31.865 E(CDIH)=9.186 E(NCS )=0.000 E(NOE )=38.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-19088.224 grad(E)=4.753 E(BOND)=493.415 E(ANGL)=236.560 | | E(DIHE)=1144.013 E(IMPR)=35.848 E(VDW )=661.657 E(ELEC)=-21742.264 | | E(HARM)=37.008 E(CDIH)=10.176 E(NCS )=0.000 E(NOE )=35.363 | | 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= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-19199.260 grad(E)=4.991 E(BOND)=400.038 E(ANGL)=300.712 | | E(DIHE)=1136.321 E(IMPR)=48.167 E(VDW )=608.352 E(ELEC)=-21781.579 | | E(HARM)=56.713 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=26.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-19206.642 grad(E)=3.913 E(BOND)=395.666 E(ANGL)=284.043 | | E(DIHE)=1137.804 E(IMPR)=45.495 E(VDW )=618.236 E(ELEC)=-21773.781 | | E(HARM)=52.268 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=28.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19294.759 grad(E)=3.218 E(BOND)=351.398 E(ANGL)=280.209 | | E(DIHE)=1134.531 E(IMPR)=48.537 E(VDW )=587.584 E(ELEC)=-21790.461 | | E(HARM)=63.946 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=27.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19295.615 grad(E)=3.533 E(BOND)=353.655 E(ANGL)=280.776 | | E(DIHE)=1134.190 E(IMPR)=48.912 E(VDW )=584.435 E(ELEC)=-21792.257 | | E(HARM)=65.360 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=27.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-19376.135 grad(E)=3.361 E(BOND)=360.715 E(ANGL)=270.951 | | E(DIHE)=1131.314 E(IMPR)=49.085 E(VDW )=564.549 E(ELEC)=-21861.583 | | E(HARM)=78.524 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=28.467 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-19377.031 grad(E)=3.729 E(BOND)=367.870 E(ANGL)=271.335 | | E(DIHE)=1131.004 E(IMPR)=49.178 E(VDW )=562.396 E(ELEC)=-21869.725 | | E(HARM)=80.249 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=28.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-19474.118 grad(E)=3.332 E(BOND)=389.187 E(ANGL)=261.869 | | E(DIHE)=1128.578 E(IMPR)=49.258 E(VDW )=550.267 E(ELEC)=-21986.839 | | E(HARM)=98.483 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=31.243 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-19477.565 grad(E)=3.992 E(BOND)=406.221 E(ANGL)=264.037 | | E(DIHE)=1128.110 E(IMPR)=49.541 E(VDW )=548.049 E(ELEC)=-22013.473 | | E(HARM)=103.173 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=31.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19567.775 grad(E)=3.330 E(BOND)=443.680 E(ANGL)=252.763 | | E(DIHE)=1126.207 E(IMPR)=51.434 E(VDW )=537.516 E(ELEC)=-22150.818 | | E(HARM)=131.321 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=35.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-19568.679 grad(E)=3.008 E(BOND)=433.657 E(ANGL)=252.187 | | E(DIHE)=1126.340 E(IMPR)=51.142 E(VDW )=538.166 E(ELEC)=-22138.334 | | E(HARM)=128.510 E(CDIH)=4.627 E(NCS )=0.000 E(NOE )=35.025 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-19617.483 grad(E)=3.113 E(BOND)=455.439 E(ANGL)=245.154 | | E(DIHE)=1123.615 E(IMPR)=52.229 E(VDW )=533.976 E(ELEC)=-22212.376 | | E(HARM)=145.281 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=35.506 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19617.647 grad(E)=2.939 E(BOND)=451.979 E(ANGL)=245.157 | | E(DIHE)=1123.758 E(IMPR)=52.152 E(VDW )=534.141 E(ELEC)=-22208.314 | | E(HARM)=144.308 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=35.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-19682.276 grad(E)=2.458 E(BOND)=448.611 E(ANGL)=239.515 | | E(DIHE)=1121.279 E(IMPR)=53.770 E(VDW )=530.762 E(ELEC)=-22274.468 | | E(HARM)=161.077 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=34.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-19693.274 grad(E)=3.518 E(BOND)=465.669 E(ANGL)=241.429 | | E(DIHE)=1119.900 E(IMPR)=55.020 E(VDW )=529.835 E(ELEC)=-22315.534 | | E(HARM)=172.438 E(CDIH)=3.898 E(NCS )=0.000 E(NOE )=34.070 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-19770.847 grad(E)=3.183 E(BOND)=445.732 E(ANGL)=249.657 | | E(DIHE)=1116.440 E(IMPR)=59.253 E(VDW )=528.122 E(ELEC)=-22412.569 | | E(HARM)=205.414 E(CDIH)=6.024 E(NCS )=0.000 E(NOE )=31.082 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-19770.871 grad(E)=3.239 E(BOND)=446.304 E(ANGL)=250.065 | | E(DIHE)=1116.385 E(IMPR)=59.340 E(VDW )=528.158 E(ELEC)=-22414.329 | | E(HARM)=206.060 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=31.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-19827.026 grad(E)=3.293 E(BOND)=427.995 E(ANGL)=265.945 | | E(DIHE)=1111.744 E(IMPR)=62.997 E(VDW )=526.373 E(ELEC)=-22491.424 | | E(HARM)=238.211 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=27.206 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-19828.190 grad(E)=2.860 E(BOND)=424.350 E(ANGL)=262.638 | | E(DIHE)=1112.285 E(IMPR)=62.497 E(VDW )=526.279 E(ELEC)=-22481.801 | | E(HARM)=233.959 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=27.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-19879.131 grad(E)=2.346 E(BOND)=404.987 E(ANGL)=273.579 | | E(DIHE)=1109.611 E(IMPR)=64.943 E(VDW )=525.134 E(ELEC)=-22541.270 | | E(HARM)=255.989 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=25.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-19880.197 grad(E)=2.692 E(BOND)=407.076 E(ANGL)=276.670 | | E(DIHE)=1109.184 E(IMPR)=65.405 E(VDW )=525.152 E(ELEC)=-22551.183 | | E(HARM)=259.876 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=25.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-19923.176 grad(E)=2.925 E(BOND)=411.048 E(ANGL)=279.936 | | E(DIHE)=1106.955 E(IMPR)=68.088 E(VDW )=530.060 E(ELEC)=-22629.367 | | E(HARM)=283.454 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=23.782 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-19923.336 grad(E)=2.754 E(BOND)=408.829 E(ANGL)=279.368 | | E(DIHE)=1107.078 E(IMPR)=67.911 E(VDW )=529.711 E(ELEC)=-22624.857 | | E(HARM)=282.026 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=23.844 | | 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= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-19976.791 grad(E)=2.362 E(BOND)=423.972 E(ANGL)=273.429 | | E(DIHE)=1104.132 E(IMPR)=70.629 E(VDW )=531.166 E(ELEC)=-22711.828 | | E(HARM)=305.628 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=23.000 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-19979.911 grad(E)=2.966 E(BOND)=438.089 E(ANGL)=274.086 | | E(DIHE)=1103.276 E(IMPR)=71.623 E(VDW )=532.078 E(ELEC)=-22738.653 | | E(HARM)=313.388 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20035.869 grad(E)=2.755 E(BOND)=466.080 E(ANGL)=277.795 | | E(DIHE)=1100.305 E(IMPR)=75.931 E(VDW )=532.411 E(ELEC)=-22862.154 | | E(HARM)=348.015 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=23.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20035.885 grad(E)=2.712 E(BOND)=464.982 E(ANGL)=277.546 | | E(DIHE)=1100.350 E(IMPR)=75.851 E(VDW )=532.377 E(ELEC)=-22860.132 | | E(HARM)=347.414 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=23.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-20074.132 grad(E)=2.991 E(BOND)=481.408 E(ANGL)=285.722 | | E(DIHE)=1098.491 E(IMPR)=79.515 E(VDW )=537.100 E(ELEC)=-22959.455 | | E(HARM)=377.378 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=23.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-20075.176 grad(E)=2.568 E(BOND)=474.319 E(ANGL)=283.515 | | E(DIHE)=1098.739 E(IMPR)=78.957 E(VDW )=536.297 E(ELEC)=-22945.486 | | E(HARM)=372.989 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=23.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20116.885 grad(E)=2.234 E(BOND)=468.249 E(ANGL)=285.181 | | E(DIHE)=1096.428 E(IMPR)=81.117 E(VDW )=535.865 E(ELEC)=-23006.294 | | E(HARM)=397.503 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=23.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-20119.078 grad(E)=2.718 E(BOND)=473.906 E(ANGL)=287.036 | | E(DIHE)=1095.780 E(IMPR)=81.813 E(VDW )=536.026 E(ELEC)=-23023.898 | | E(HARM)=404.926 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=23.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21819 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20524.005 grad(E)=2.758 E(BOND)=473.906 E(ANGL)=287.036 | | E(DIHE)=1095.780 E(IMPR)=81.813 E(VDW )=536.026 E(ELEC)=-23023.898 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=23.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20533.021 grad(E)=2.246 E(BOND)=464.328 E(ANGL)=284.745 | | E(DIHE)=1095.776 E(IMPR)=81.658 E(VDW )=536.241 E(ELEC)=-23020.880 | | E(HARM)=0.004 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=23.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-20549.410 grad(E)=1.889 E(BOND)=442.524 E(ANGL)=277.790 | | E(DIHE)=1095.768 E(IMPR)=81.059 E(VDW )=537.190 E(ELEC)=-23008.558 | | E(HARM)=0.110 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=23.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20567.204 grad(E)=1.366 E(BOND)=426.265 E(ANGL)=273.781 | | E(DIHE)=1095.339 E(IMPR)=80.411 E(VDW )=537.515 E(ELEC)=-23005.143 | | E(HARM)=0.243 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=23.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-20572.919 grad(E)=1.963 E(BOND)=419.437 E(ANGL)=271.694 | | E(DIHE)=1094.952 E(IMPR)=79.864 E(VDW )=537.936 E(ELEC)=-23001.837 | | E(HARM)=0.491 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=23.220 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20601.842 grad(E)=1.790 E(BOND)=399.690 E(ANGL)=270.784 | | E(DIHE)=1094.012 E(IMPR)=79.031 E(VDW )=539.164 E(ELEC)=-23011.675 | | E(HARM)=1.437 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=23.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-20603.462 grad(E)=2.248 E(BOND)=398.305 E(ANGL)=272.275 | | E(DIHE)=1093.781 E(IMPR)=78.904 E(VDW )=539.655 E(ELEC)=-23014.642 | | E(HARM)=1.862 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=23.422 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-20635.989 grad(E)=2.095 E(BOND)=387.524 E(ANGL)=272.208 | | E(DIHE)=1092.951 E(IMPR)=78.828 E(VDW )=541.567 E(ELEC)=-23041.459 | | E(HARM)=4.582 E(CDIH)=3.389 E(NCS )=0.000 E(NOE )=24.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-20636.128 grad(E)=2.234 E(BOND)=388.097 E(ANGL)=272.786 | | E(DIHE)=1092.908 E(IMPR)=78.863 E(VDW )=541.753 E(ELEC)=-23043.341 | | E(HARM)=4.830 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=24.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-20667.980 grad(E)=2.213 E(BOND)=409.867 E(ANGL)=280.760 | | E(DIHE)=1091.765 E(IMPR)=79.723 E(VDW )=546.086 E(ELEC)=-23114.218 | | E(HARM)=9.467 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=26.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20667.987 grad(E)=2.180 E(BOND)=409.217 E(ANGL)=280.552 | | E(DIHE)=1091.780 E(IMPR)=79.704 E(VDW )=546.009 E(ELEC)=-23113.169 | | E(HARM)=9.384 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=26.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-20702.901 grad(E)=2.169 E(BOND)=443.243 E(ANGL)=284.208 | | E(DIHE)=1090.549 E(IMPR)=81.104 E(VDW )=553.499 E(ELEC)=-23200.732 | | E(HARM)=15.299 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=28.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-20703.754 grad(E)=2.531 E(BOND)=453.675 E(ANGL)=285.643 | | E(DIHE)=1090.334 E(IMPR)=81.396 E(VDW )=555.023 E(ELEC)=-23216.804 | | E(HARM)=16.586 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=28.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-20746.656 grad(E)=2.344 E(BOND)=481.103 E(ANGL)=280.954 | | E(DIHE)=1088.834 E(IMPR)=83.510 E(VDW )=565.623 E(ELEC)=-23306.030 | | E(HARM)=26.356 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=30.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-20748.406 grad(E)=2.851 E(BOND)=494.139 E(ANGL)=281.404 | | E(DIHE)=1088.489 E(IMPR)=84.080 E(VDW )=568.546 E(ELEC)=-23328.257 | | E(HARM)=29.226 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=30.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-20805.926 grad(E)=2.429 E(BOND)=506.436 E(ANGL)=284.199 | | E(DIHE)=1086.041 E(IMPR)=87.038 E(VDW )=581.420 E(ELEC)=-23430.740 | | E(HARM)=45.891 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=31.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-20810.969 grad(E)=3.198 E(BOND)=523.301 E(ANGL)=288.720 | | E(DIHE)=1085.159 E(IMPR)=88.371 E(VDW )=587.626 E(ELEC)=-23472.246 | | E(HARM)=53.874 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=31.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 761699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-20871.937 grad(E)=3.076 E(BOND)=502.907 E(ANGL)=307.659 | | E(DIHE)=1082.221 E(IMPR)=94.059 E(VDW )=608.474 E(ELEC)=-23588.397 | | E(HARM)=86.516 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=31.478 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-20871.998 grad(E)=2.983 E(BOND)=502.251 E(ANGL)=306.748 | | E(DIHE)=1082.303 E(IMPR)=93.864 E(VDW )=607.689 E(ELEC)=-23584.782 | | E(HARM)=85.378 E(CDIH)=3.077 E(NCS )=0.000 E(NOE )=31.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-20916.640 grad(E)=2.815 E(BOND)=459.102 E(ANGL)=318.287 | | E(DIHE)=1079.784 E(IMPR)=98.846 E(VDW )=623.377 E(ELEC)=-23646.392 | | E(HARM)=116.872 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=30.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-20917.725 grad(E)=2.417 E(BOND)=459.667 E(ANGL)=315.782 | | E(DIHE)=1080.105 E(IMPR)=98.119 E(VDW )=620.986 E(ELEC)=-23638.082 | | E(HARM)=112.320 E(CDIH)=2.956 E(NCS )=0.000 E(NOE )=30.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-20956.822 grad(E)=1.975 E(BOND)=431.123 E(ANGL)=317.620 | | E(DIHE)=1078.077 E(IMPR)=99.951 E(VDW )=626.341 E(ELEC)=-23671.489 | | E(HARM)=130.381 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=28.894 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20960.921 grad(E)=2.636 E(BOND)=427.918 E(ANGL)=320.727 | | E(DIHE)=1077.220 E(IMPR)=100.902 E(VDW )=629.062 E(ELEC)=-23686.497 | | E(HARM)=139.016 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=28.294 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-21002.205 grad(E)=2.701 E(BOND)=408.487 E(ANGL)=325.457 | | E(DIHE)=1075.353 E(IMPR)=103.325 E(VDW )=636.399 E(ELEC)=-23747.150 | | E(HARM)=167.272 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=25.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21002.276 grad(E)=2.594 E(BOND)=408.089 E(ANGL)=324.928 | | E(DIHE)=1075.417 E(IMPR)=103.210 E(VDW )=636.053 E(ELEC)=-23744.708 | | E(HARM)=166.068 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=25.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21043.527 grad(E)=2.297 E(BOND)=412.986 E(ANGL)=325.438 | | E(DIHE)=1074.265 E(IMPR)=105.115 E(VDW )=643.861 E(ELEC)=-23823.550 | | E(HARM)=193.112 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=23.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21043.596 grad(E)=2.387 E(BOND)=414.311 E(ANGL)=325.835 | | E(DIHE)=1074.226 E(IMPR)=105.214 E(VDW )=644.255 E(ELEC)=-23826.922 | | E(HARM)=194.336 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=23.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21074.216 grad(E)=2.403 E(BOND)=452.255 E(ANGL)=324.930 | | E(DIHE)=1073.330 E(IMPR)=105.667 E(VDW )=652.149 E(ELEC)=-23923.683 | | E(HARM)=217.425 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=21.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-21074.595 grad(E)=2.168 E(BOND)=445.959 E(ANGL)=324.403 | | E(DIHE)=1073.411 E(IMPR)=105.596 E(VDW )=651.266 E(ELEC)=-23914.009 | | E(HARM)=215.018 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=22.070 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21102.183 grad(E)=1.986 E(BOND)=480.725 E(ANGL)=315.492 | | E(DIHE)=1073.089 E(IMPR)=104.702 E(VDW )=654.257 E(ELEC)=-23983.903 | | E(HARM)=229.579 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=22.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-21102.475 grad(E)=2.178 E(BOND)=486.872 E(ANGL)=314.907 | | E(DIHE)=1073.056 E(IMPR)=104.627 E(VDW )=654.669 E(ELEC)=-23991.898 | | E(HARM)=231.314 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=22.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21132.931 grad(E)=2.119 E(BOND)=515.376 E(ANGL)=301.128 | | E(DIHE)=1072.224 E(IMPR)=102.882 E(VDW )=655.207 E(ELEC)=-24049.806 | | E(HARM)=245.723 E(CDIH)=1.732 E(NCS )=0.000 E(NOE )=22.603 | | 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= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21133.241 grad(E)=2.320 E(BOND)=520.747 E(ANGL)=300.186 | | E(DIHE)=1072.141 E(IMPR)=102.733 E(VDW )=655.359 E(ELEC)=-24056.307 | | E(HARM)=247.427 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=22.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21162.074 grad(E)=2.375 E(BOND)=518.062 E(ANGL)=291.771 | | E(DIHE)=1070.567 E(IMPR)=101.390 E(VDW )=657.869 E(ELEC)=-24091.010 | | E(HARM)=262.917 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=23.804 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21162.189 grad(E)=2.242 E(BOND)=516.966 E(ANGL)=291.885 | | E(DIHE)=1070.652 E(IMPR)=101.438 E(VDW )=657.665 E(ELEC)=-24088.939 | | E(HARM)=261.944 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=23.724 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-21192.212 grad(E)=1.793 E(BOND)=473.093 E(ANGL)=286.866 | | E(DIHE)=1070.141 E(IMPR)=100.994 E(VDW )=662.989 E(ELEC)=-24088.605 | | E(HARM)=274.313 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=26.034 | | E(COUP)=0.000 E(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 =-21192.688 grad(E)=1.988 E(BOND)=469.398 E(ANGL)=286.930 | | E(DIHE)=1070.089 E(IMPR)=100.993 E(VDW )=663.882 E(ELEC)=-24088.576 | | E(HARM)=276.197 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=26.405 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21206.879 grad(E)=2.427 E(BOND)=435.494 E(ANGL)=284.190 | | E(DIHE)=1069.909 E(IMPR)=101.063 E(VDW )=668.704 E(ELEC)=-24082.073 | | E(HARM)=285.060 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=28.371 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-21209.276 grad(E)=1.756 E(BOND)=439.941 E(ANGL)=284.023 | | E(DIHE)=1069.945 E(IMPR)=101.004 E(VDW )=667.240 E(ELEC)=-24083.835 | | E(HARM)=282.503 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=27.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-21225.578 grad(E)=1.496 E(BOND)=433.630 E(ANGL)=284.288 | | E(DIHE)=1069.046 E(IMPR)=101.181 E(VDW )=665.688 E(ELEC)=-24094.228 | | E(HARM)=285.684 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=27.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7273 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7273 atoms have been selected out of 7273 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2921 atoms have been selected out of 7273 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82400 3.63082 -12.25187 velocity [A/ps] : 0.00774 -0.00768 0.01642 ang. mom. [amu A/ps] : 11115.89312 105802.69644 152783.25687 kin. ener. [Kcal/mol] : 0.16891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82400 3.63082 -12.25187 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)=-19374.677 E(kin)=2136.585 temperature=98.554 | | Etotal =-21511.262 grad(E)=1.642 E(BOND)=433.630 E(ANGL)=284.288 | | E(DIHE)=1069.046 E(IMPR)=101.181 E(VDW )=665.688 E(ELEC)=-24094.228 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=27.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 762676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17388.811 E(kin)=1931.940 temperature=89.115 | | Etotal =-19320.752 grad(E)=16.128 E(BOND)=1138.268 E(ANGL)=777.541 | | E(DIHE)=1064.355 E(IMPR)=143.456 E(VDW )=650.819 E(ELEC)=-23839.862 | | E(HARM)=706.492 E(CDIH)=6.911 E(NCS )=0.000 E(NOE )=31.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18113.272 E(kin)=1847.938 temperature=85.240 | | Etotal =-19961.210 grad(E)=13.628 E(BOND)=878.659 E(ANGL)=647.389 | | E(DIHE)=1064.699 E(IMPR)=121.238 E(VDW )=707.759 E(ELEC)=-23960.684 | | E(HARM)=540.575 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=34.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=627.107 E(kin)=220.140 temperature=10.154 | | Etotal =499.204 grad(E)=2.304 E(BOND)=113.544 E(ANGL)=108.448 | | E(DIHE)=2.170 E(IMPR)=10.312 E(VDW )=37.798 E(ELEC)=121.338 | | E(HARM)=241.366 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=3.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17631.345 E(kin)=2183.383 temperature=100.713 | | Etotal =-19814.728 grad(E)=15.595 E(BOND)=904.727 E(ANGL)=763.023 | | E(DIHE)=1068.174 E(IMPR)=179.804 E(VDW )=787.936 E(ELEC)=-24193.724 | | E(HARM)=628.039 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=41.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17473.589 E(kin)=2216.816 temperature=102.255 | | Etotal =-19690.405 grad(E)=14.867 E(BOND)=944.032 E(ANGL)=724.735 | | E(DIHE)=1064.211 E(IMPR)=168.929 E(VDW )=701.647 E(ELEC)=-24029.531 | | E(HARM)=694.403 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=36.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.836 E(kin)=136.615 temperature=6.302 | | Etotal =160.562 grad(E)=1.350 E(BOND)=102.989 E(ANGL)=73.137 | | E(DIHE)=3.913 E(IMPR)=12.554 E(VDW )=43.966 E(ELEC)=133.880 | | E(HARM)=36.494 E(CDIH)=0.655 E(NCS )=0.000 E(NOE )=3.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17793.431 E(kin)=2032.377 temperature=93.748 | | Etotal =-19825.808 grad(E)=14.247 E(BOND)=911.345 E(ANGL)=686.062 | | E(DIHE)=1064.455 E(IMPR)=145.084 E(VDW )=704.703 E(ELEC)=-23995.108 | | E(HARM)=617.489 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=35.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=550.026 E(kin)=259.962 temperature=11.991 | | Etotal =394.749 grad(E)=1.987 E(BOND)=113.216 E(ANGL)=100.252 | | E(DIHE)=3.173 E(IMPR)=26.468 E(VDW )=41.112 E(ELEC)=132.319 | | E(HARM)=188.972 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=3.167 | | 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 763293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17623.765 E(kin)=2245.658 temperature=103.586 | | Etotal =-19869.424 grad(E)=13.906 E(BOND)=859.380 E(ANGL)=673.348 | | E(DIHE)=1092.867 E(IMPR)=170.349 E(VDW )=651.779 E(ELEC)=-24017.357 | | E(HARM)=657.191 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=37.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17638.406 E(kin)=2168.371 temperature=100.021 | | Etotal =-19806.777 grad(E)=14.510 E(BOND)=915.489 E(ANGL)=698.506 | | E(DIHE)=1081.669 E(IMPR)=176.409 E(VDW )=719.332 E(ELEC)=-24068.788 | | E(HARM)=630.559 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=35.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.446 E(kin)=111.178 temperature=5.128 | | Etotal =106.968 grad(E)=1.136 E(BOND)=86.184 E(ANGL)=48.961 | | E(DIHE)=6.772 E(IMPR)=3.810 E(VDW )=38.846 E(ELEC)=43.601 | | E(HARM)=19.117 E(CDIH)=0.727 E(NCS )=0.000 E(NOE )=2.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17741.756 E(kin)=2077.708 temperature=95.839 | | Etotal =-19819.464 grad(E)=14.335 E(BOND)=912.726 E(ANGL)=690.210 | | E(DIHE)=1070.193 E(IMPR)=155.526 E(VDW )=709.579 E(ELEC)=-24019.668 | | E(HARM)=621.846 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=35.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=455.101 E(kin)=230.833 temperature=10.648 | | Etotal =328.297 grad(E)=1.754 E(BOND)=105.000 E(ANGL)=86.798 | | E(DIHE)=9.373 E(IMPR)=26.267 E(VDW )=40.955 E(ELEC)=116.242 | | E(HARM)=154.812 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=2.979 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17723.495 E(kin)=2104.482 temperature=97.074 | | Etotal =-19827.977 grad(E)=14.628 E(BOND)=943.037 E(ANGL)=684.229 | | E(DIHE)=1083.245 E(IMPR)=147.342 E(VDW )=726.877 E(ELEC)=-24090.300 | | E(HARM)=636.625 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=35.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17685.326 E(kin)=2182.872 temperature=100.689 | | Etotal =-19868.198 grad(E)=14.461 E(BOND)=904.049 E(ANGL)=690.209 | | E(DIHE)=1091.836 E(IMPR)=159.107 E(VDW )=688.742 E(ELEC)=-24082.805 | | E(HARM)=636.785 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=38.856 | | 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)=26.555 E(kin)=79.173 temperature=3.652 | | Etotal =75.188 grad(E)=0.573 E(BOND)=76.909 E(ANGL)=30.748 | | E(DIHE)=3.173 E(IMPR)=7.807 E(VDW )=33.152 E(ELEC)=49.734 | | E(HARM)=9.002 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=2.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17727.648 E(kin)=2103.999 temperature=97.051 | | Etotal =-19831.648 grad(E)=14.366 E(BOND)=910.557 E(ANGL)=690.210 | | E(DIHE)=1075.604 E(IMPR)=156.421 E(VDW )=704.370 E(ELEC)=-24035.452 | | E(HARM)=625.580 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=36.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=395.109 E(kin)=208.814 temperature=9.632 | | Etotal =287.563 grad(E)=1.547 E(BOND)=98.801 E(ANGL)=76.725 | | E(DIHE)=12.500 E(IMPR)=23.132 E(VDW )=40.177 E(ELEC)=107.238 | | E(HARM)=134.302 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=3.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82478 3.63021 -12.25147 velocity [A/ps] : -0.01908 0.00547 0.00950 ang. mom. [amu A/ps] : 15683.24195-181368.83644 -40510.49852 kin. ener. [Kcal/mol] : 0.21042 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: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2921 atoms have been selected out of 7273 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82478 3.63021 -12.25147 velocity [A/ps] : 0.00625 0.00824 -0.01016 ang. mom. [amu A/ps] : 137592.03231-185319.56143 -26121.77425 kin. ener. [Kcal/mol] : 0.09137 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82478 3.63021 -12.25147 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)=-16074.197 E(kin)=4390.405 temperature=202.516 | | Etotal =-20464.602 grad(E)=14.331 E(BOND)=943.037 E(ANGL)=684.229 | | E(DIHE)=1083.245 E(IMPR)=147.342 E(VDW )=726.877 E(ELEC)=-24090.300 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=35.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13236.248 E(kin)=4064.663 temperature=187.491 | | Etotal =-17300.911 grad(E)=23.923 E(BOND)=1919.694 E(ANGL)=1310.216 | | E(DIHE)=1087.260 E(IMPR)=186.294 E(VDW )=628.074 E(ELEC)=-23781.655 | | E(HARM)=1290.721 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=50.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14332.160 E(kin)=3871.834 temperature=178.596 | | Etotal =-18203.994 grad(E)=21.594 E(BOND)=1544.428 E(ANGL)=1142.391 | | E(DIHE)=1087.598 E(IMPR)=164.078 E(VDW )=751.221 E(ELEC)=-23956.865 | | E(HARM)=1005.975 E(CDIH)=7.658 E(NCS )=0.000 E(NOE )=49.521 | | 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)=920.563 E(kin)=276.842 temperature=12.770 | | Etotal =761.818 grad(E)=1.910 E(BOND)=157.397 E(ANGL)=138.111 | | E(DIHE)=4.001 E(IMPR)=12.743 E(VDW )=72.444 E(ELEC)=151.594 | | E(HARM)=438.148 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=5.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13394.352 E(kin)=4363.212 temperature=201.262 | | Etotal =-17757.564 grad(E)=23.625 E(BOND)=1650.041 E(ANGL)=1343.083 | | E(DIHE)=1078.454 E(IMPR)=189.831 E(VDW )=862.789 E(ELEC)=-24063.397 | | E(HARM)=1120.169 E(CDIH)=6.155 E(NCS )=0.000 E(NOE )=55.309 | | 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)=-13260.056 E(kin)=4370.822 temperature=201.613 | | Etotal =-17630.879 grad(E)=23.100 E(BOND)=1691.851 E(ANGL)=1266.221 | | E(DIHE)=1082.949 E(IMPR)=189.479 E(VDW )=752.090 E(ELEC)=-23833.998 | | E(HARM)=1163.786 E(CDIH)=7.709 E(NCS )=0.000 E(NOE )=49.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.308 E(kin)=129.455 temperature=5.971 | | Etotal =146.689 grad(E)=0.823 E(BOND)=107.753 E(ANGL)=78.691 | | E(DIHE)=3.818 E(IMPR)=3.260 E(VDW )=75.164 E(ELEC)=134.608 | | E(HARM)=33.314 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=5.189 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13796.108 E(kin)=4121.328 temperature=190.105 | | Etotal =-17917.437 grad(E)=22.347 E(BOND)=1618.140 E(ANGL)=1204.306 | | E(DIHE)=1085.273 E(IMPR)=176.779 E(VDW )=751.656 E(ELEC)=-23895.431 | | E(HARM)=1084.880 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=49.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=844.363 E(kin)=330.072 temperature=15.225 | | Etotal =618.917 grad(E)=1.652 E(BOND)=153.706 E(ANGL)=128.324 | | E(DIHE)=4.549 E(IMPR)=15.742 E(VDW )=73.818 E(ELEC)=155.962 | | E(HARM)=320.574 E(CDIH)=1.757 E(NCS )=0.000 E(NOE )=5.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13376.922 E(kin)=4320.353 temperature=199.285 | | Etotal =-17697.275 grad(E)=22.805 E(BOND)=1653.180 E(ANGL)=1235.448 | | E(DIHE)=1091.409 E(IMPR)=167.881 E(VDW )=713.824 E(ELEC)=-23784.509 | | E(HARM)=1169.982 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=46.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13425.510 E(kin)=4330.451 temperature=199.751 | | Etotal =-17755.961 grad(E)=22.858 E(BOND)=1660.165 E(ANGL)=1240.135 | | E(DIHE)=1083.171 E(IMPR)=180.136 E(VDW )=778.528 E(ELEC)=-23876.063 | | E(HARM)=1117.893 E(CDIH)=9.090 E(NCS )=0.000 E(NOE )=50.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.380 E(kin)=115.214 temperature=5.314 | | Etotal =114.968 grad(E)=0.812 E(BOND)=85.119 E(ANGL)=62.012 | | E(DIHE)=4.083 E(IMPR)=5.938 E(VDW )=37.521 E(ELEC)=66.993 | | E(HARM)=27.516 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=2.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13672.575 E(kin)=4191.036 temperature=193.320 | | Etotal =-17863.611 grad(E)=22.517 E(BOND)=1632.148 E(ANGL)=1216.249 | | E(DIHE)=1084.572 E(IMPR)=177.898 E(VDW )=760.613 E(ELEC)=-23888.975 | | E(HARM)=1095.885 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=49.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=711.327 E(kin)=294.575 temperature=13.588 | | Etotal =515.337 grad(E)=1.448 E(BOND)=136.227 E(ANGL)=112.005 | | E(DIHE)=4.510 E(IMPR)=13.396 E(VDW )=65.288 E(ELEC)=133.399 | | E(HARM)=262.691 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=4.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13447.414 E(kin)=4463.331 temperature=205.880 | | Etotal =-17910.745 grad(E)=21.910 E(BOND)=1604.207 E(ANGL)=1167.010 | | E(DIHE)=1094.467 E(IMPR)=160.009 E(VDW )=790.577 E(ELEC)=-23860.499 | | E(HARM)=1074.407 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=51.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13396.956 E(kin)=4351.837 temperature=200.737 | | Etotal =-17748.792 grad(E)=22.882 E(BOND)=1660.430 E(ANGL)=1235.293 | | E(DIHE)=1092.073 E(IMPR)=167.053 E(VDW )=759.724 E(ELEC)=-23844.415 | | E(HARM)=1121.944 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=50.133 | | 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)=18.986 E(kin)=91.676 temperature=4.229 | | Etotal =92.709 grad(E)=0.684 E(BOND)=88.273 E(ANGL)=46.760 | | E(DIHE)=1.395 E(IMPR)=3.496 E(VDW )=49.361 E(ELEC)=67.052 | | E(HARM)=26.098 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=1.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13603.671 E(kin)=4231.236 temperature=195.174 | | Etotal =-17834.907 grad(E)=22.609 E(BOND)=1639.219 E(ANGL)=1221.010 | | E(DIHE)=1086.448 E(IMPR)=175.187 E(VDW )=760.391 E(ELEC)=-23877.835 | | E(HARM)=1102.399 E(CDIH)=8.358 E(NCS )=0.000 E(NOE )=49.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=627.554 E(kin)=268.385 temperature=12.380 | | Etotal =451.442 grad(E)=1.310 E(BOND)=126.556 E(ANGL)=100.117 | | E(DIHE)=5.127 E(IMPR)=12.637 E(VDW )=61.694 E(ELEC)=121.831 | | E(HARM)=228.150 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=4.082 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82533 3.62949 -12.25036 velocity [A/ps] : 0.00859 0.03661 0.02288 ang. mom. [amu A/ps] : 226688.77280 197601.07505-247592.82949 kin. ener. [Kcal/mol] : 0.84192 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: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2921 atoms have been selected out of 7273 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82533 3.62949 -12.25036 velocity [A/ps] : 0.01498 0.02271 -0.01635 ang. mom. [amu A/ps] :-154310.65871 -13399.55501 -32698.88410 kin. ener. [Kcal/mol] : 0.43770 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82533 3.62949 -12.25036 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)=-12485.014 E(kin)=6500.139 temperature=299.832 | | Etotal =-18985.152 grad(E)=21.443 E(BOND)=1604.207 E(ANGL)=1167.010 | | E(DIHE)=1094.467 E(IMPR)=160.009 E(VDW )=790.577 E(ELEC)=-23860.499 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=51.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8794.008 E(kin)=6266.519 temperature=289.056 | | Etotal =-15060.527 grad(E)=29.767 E(BOND)=2553.327 E(ANGL)=1883.233 | | E(DIHE)=1092.510 E(IMPR)=206.219 E(VDW )=631.098 E(ELEC)=-23279.579 | | E(HARM)=1775.189 E(CDIH)=10.800 E(NCS )=0.000 E(NOE )=66.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10267.501 E(kin)=5899.774 temperature=272.139 | | Etotal =-16167.275 grad(E)=27.518 E(BOND)=2247.508 E(ANGL)=1662.618 | | E(DIHE)=1090.482 E(IMPR)=180.350 E(VDW )=764.585 E(ELEC)=-23582.122 | | E(HARM)=1396.105 E(CDIH)=11.442 E(NCS )=0.000 E(NOE )=61.757 | | 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 50 steps ----------------------- | E(kin)+E(total)=1199.392 E(kin)=321.348 temperature=14.823 | | Etotal =1006.578 grad(E)=1.728 E(BOND)=189.482 E(ANGL)=155.362 | | E(DIHE)=2.221 E(IMPR)=12.904 E(VDW )=97.262 E(ELEC)=202.740 | | E(HARM)=594.090 E(CDIH)=4.038 E(NCS )=0.000 E(NOE )=5.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8933.021 E(kin)=6528.595 temperature=301.145 | | Etotal =-15461.617 grad(E)=29.773 E(BOND)=2491.679 E(ANGL)=1885.773 | | E(DIHE)=1083.596 E(IMPR)=217.283 E(VDW )=862.455 E(ELEC)=-23687.203 | | E(HARM)=1623.311 E(CDIH)=13.187 E(NCS )=0.000 E(NOE )=48.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8816.093 E(kin)=6534.920 temperature=301.436 | | Etotal =-15351.012 grad(E)=29.203 E(BOND)=2470.459 E(ANGL)=1815.931 | | E(DIHE)=1086.108 E(IMPR)=204.604 E(VDW )=783.976 E(ELEC)=-23455.675 | | E(HARM)=1671.914 E(CDIH)=13.592 E(NCS )=0.000 E(NOE )=58.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.157 E(kin)=113.352 temperature=5.229 | | Etotal =128.285 grad(E)=0.654 E(BOND)=80.040 E(ANGL)=77.214 | | E(DIHE)=4.776 E(IMPR)=7.932 E(VDW )=68.743 E(ELEC)=123.789 | | E(HARM)=32.860 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=5.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9541.797 E(kin)=6217.347 temperature=286.788 | | Etotal =-15759.144 grad(E)=28.361 E(BOND)=2358.984 E(ANGL)=1739.274 | | E(DIHE)=1088.295 E(IMPR)=192.477 E(VDW )=774.280 E(ELEC)=-23518.898 | | E(HARM)=1534.009 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=59.918 | | 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 100 steps ----------------------- | E(kin)+E(total)=1116.747 E(kin)=398.634 temperature=18.388 | | Etotal =825.469 grad(E)=1.554 E(BOND)=183.253 E(ANGL)=144.658 | | E(DIHE)=4.319 E(IMPR)=16.180 E(VDW )=84.775 E(ELEC)=179.474 | | E(HARM)=442.752 E(CDIH)=3.641 E(NCS )=0.000 E(NOE )=5.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8945.558 E(kin)=6451.907 temperature=297.607 | | Etotal =-15397.464 grad(E)=29.082 E(BOND)=2489.664 E(ANGL)=1782.068 | | E(DIHE)=1093.473 E(IMPR)=185.087 E(VDW )=771.513 E(ELEC)=-23459.164 | | E(HARM)=1666.545 E(CDIH)=12.719 E(NCS )=0.000 E(NOE )=60.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9029.173 E(kin)=6501.808 temperature=299.909 | | Etotal =-15530.981 grad(E)=28.963 E(BOND)=2433.797 E(ANGL)=1769.219 | | E(DIHE)=1092.794 E(IMPR)=194.811 E(VDW )=806.452 E(ELEC)=-23483.839 | | E(HARM)=1581.894 E(CDIH)=12.491 E(NCS )=0.000 E(NOE )=61.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.437 E(kin)=89.926 temperature=4.148 | | Etotal =96.067 grad(E)=0.434 E(BOND)=60.844 E(ANGL)=54.249 | | E(DIHE)=3.759 E(IMPR)=6.879 E(VDW )=54.598 E(ELEC)=89.862 | | E(HARM)=40.361 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=7.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9370.922 E(kin)=6312.167 temperature=291.162 | | Etotal =-15683.089 grad(E)=28.561 E(BOND)=2383.921 E(ANGL)=1749.256 | | E(DIHE)=1089.795 E(IMPR)=193.255 E(VDW )=785.004 E(ELEC)=-23507.212 | | E(HARM)=1549.971 E(CDIH)=12.508 E(NCS )=0.000 E(NOE )=60.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=943.602 E(kin)=355.832 temperature=16.413 | | Etotal =684.771 grad(E)=1.324 E(BOND)=157.688 E(ANGL)=123.008 | | E(DIHE)=4.652 E(IMPR)=13.839 E(VDW )=77.555 E(ELEC)=156.329 | | E(HARM)=362.958 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=6.434 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9018.069 E(kin)=6633.271 temperature=305.973 | | Etotal =-15651.340 grad(E)=28.290 E(BOND)=2373.870 E(ANGL)=1667.267 | | E(DIHE)=1101.467 E(IMPR)=175.979 E(VDW )=853.086 E(ELEC)=-23437.738 | | E(HARM)=1528.702 E(CDIH)=12.965 E(NCS )=0.000 E(NOE )=73.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8968.856 E(kin)=6520.117 temperature=300.754 | | Etotal =-15488.973 grad(E)=28.980 E(BOND)=2433.225 E(ANGL)=1781.931 | | E(DIHE)=1098.132 E(IMPR)=183.606 E(VDW )=799.153 E(ELEC)=-23461.981 | | E(HARM)=1603.162 E(CDIH)=10.562 E(NCS )=0.000 E(NOE )=63.238 | | 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)=38.644 E(kin)=76.366 temperature=3.523 | | Etotal =86.171 grad(E)=0.508 E(BOND)=69.363 E(ANGL)=52.274 | | E(DIHE)=2.251 E(IMPR)=2.741 E(VDW )=29.459 E(ELEC)=44.407 | | E(HARM)=63.577 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=3.680 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9270.406 E(kin)=6364.155 temperature=293.560 | | Etotal =-15634.560 grad(E)=28.666 E(BOND)=2396.247 E(ANGL)=1757.425 | | E(DIHE)=1091.879 E(IMPR)=190.843 E(VDW )=788.541 E(ELEC)=-23495.904 | | E(HARM)=1563.269 E(CDIH)=12.022 E(NCS )=0.000 E(NOE )=61.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=835.747 E(kin)=323.309 temperature=14.913 | | Etotal =600.504 grad(E)=1.189 E(BOND)=142.505 E(ANGL)=110.596 | | E(DIHE)=5.526 E(IMPR)=12.766 E(VDW )=69.033 E(ELEC)=138.584 | | E(HARM)=316.773 E(CDIH)=3.459 E(NCS )=0.000 E(NOE )=5.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82465 3.63553 -12.24910 velocity [A/ps] : 0.00769 0.02143 -0.03357 ang. mom. [amu A/ps] : -58578.56351 86679.51867 -33443.42009 kin. ener. [Kcal/mol] : 0.71498 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: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2921 atoms have been selected out of 7273 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82465 3.63553 -12.24910 velocity [A/ps] : -0.03590 -0.00661 -0.00226 ang. mom. [amu A/ps] : -15978.25671 227706.73992 220324.84198 kin. ener. [Kcal/mol] : 0.58122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82465 3.63553 -12.24910 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)=-8548.659 E(kin)=8631.384 temperature=398.140 | | Etotal =-17180.043 grad(E)=27.783 E(BOND)=2373.870 E(ANGL)=1667.267 | | E(DIHE)=1101.467 E(IMPR)=175.979 E(VDW )=853.086 E(ELEC)=-23437.738 | | E(HARM)=0.000 E(CDIH)=12.965 E(NCS )=0.000 E(NOE )=73.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4444.456 E(kin)=8461.596 temperature=390.308 | | Etotal =-12906.052 grad(E)=34.495 E(BOND)=3370.829 E(ANGL)=2380.421 | | E(DIHE)=1097.025 E(IMPR)=207.878 E(VDW )=605.384 E(ELEC)=-22864.652 | | E(HARM)=2211.558 E(CDIH)=19.741 E(NCS )=0.000 E(NOE )=65.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6144.579 E(kin)=7999.009 temperature=368.971 | | Etotal =-14143.588 grad(E)=32.880 E(BOND)=3003.094 E(ANGL)=2179.403 | | E(DIHE)=1098.112 E(IMPR)=191.207 E(VDW )=818.903 E(ELEC)=-23239.640 | | E(HARM)=1715.913 E(CDIH)=16.245 E(NCS )=0.000 E(NOE )=73.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1355.935 E(kin)=340.701 temperature=15.716 | | Etotal =1177.805 grad(E)=1.572 E(BOND)=218.334 E(ANGL)=179.445 | | E(DIHE)=2.046 E(IMPR)=13.386 E(VDW )=146.657 E(ELEC)=262.773 | | E(HARM)=729.676 E(CDIH)=3.359 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4397.948 E(kin)=8622.630 temperature=397.736 | | Etotal =-13020.578 grad(E)=35.582 E(BOND)=3322.192 E(ANGL)=2441.073 | | E(DIHE)=1096.672 E(IMPR)=213.072 E(VDW )=873.735 E(ELEC)=-23158.477 | | E(HARM)=2100.673 E(CDIH)=17.903 E(NCS )=0.000 E(NOE )=72.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4387.062 E(kin)=8671.609 temperature=399.996 | | Etotal =-13058.672 grad(E)=34.676 E(BOND)=3285.135 E(ANGL)=2366.206 | | E(DIHE)=1097.139 E(IMPR)=208.337 E(VDW )=749.402 E(ELEC)=-22924.885 | | E(HARM)=2063.966 E(CDIH)=19.542 E(NCS )=0.000 E(NOE )=76.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.381 E(kin)=100.282 temperature=4.626 | | Etotal =99.287 grad(E)=0.537 E(BOND)=89.626 E(ANGL)=81.445 | | E(DIHE)=5.158 E(IMPR)=5.069 E(VDW )=94.296 E(ELEC)=139.014 | | E(HARM)=53.523 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=6.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5265.821 E(kin)=8335.309 temperature=384.483 | | Etotal =-13601.130 grad(E)=33.778 E(BOND)=3144.115 E(ANGL)=2272.805 | | E(DIHE)=1097.625 E(IMPR)=199.772 E(VDW )=784.153 E(ELEC)=-23082.263 | | E(HARM)=1889.940 E(CDIH)=17.894 E(NCS )=0.000 E(NOE )=74.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1300.655 E(kin)=419.720 temperature=19.360 | | Etotal =996.394 grad(E)=1.478 E(BOND)=218.491 E(ANGL)=167.752 | | E(DIHE)=3.954 E(IMPR)=13.259 E(VDW )=128.092 E(ELEC)=262.593 | | E(HARM)=545.831 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=6.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4514.109 E(kin)=8583.849 temperature=395.947 | | Etotal =-13097.958 grad(E)=34.732 E(BOND)=3259.259 E(ANGL)=2344.119 | | E(DIHE)=1124.064 E(IMPR)=208.385 E(VDW )=782.256 E(ELEC)=-22892.899 | | E(HARM)=1967.538 E(CDIH)=26.051 E(NCS )=0.000 E(NOE )=83.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4515.150 E(kin)=8687.710 temperature=400.738 | | Etotal =-13202.860 grad(E)=34.495 E(BOND)=3252.778 E(ANGL)=2349.087 | | E(DIHE)=1110.649 E(IMPR)=212.206 E(VDW )=827.132 E(ELEC)=-23039.462 | | E(HARM)=1990.593 E(CDIH)=17.501 E(NCS )=0.000 E(NOE )=76.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.480 E(kin)=118.526 temperature=5.467 | | Etotal =117.293 grad(E)=0.667 E(BOND)=79.200 E(ANGL)=78.401 | | E(DIHE)=9.449 E(IMPR)=4.184 E(VDW )=53.640 E(ELEC)=78.974 | | E(HARM)=37.299 E(CDIH)=3.130 E(NCS )=0.000 E(NOE )=4.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5015.597 E(kin)=8452.776 temperature=389.901 | | Etotal =-13468.373 grad(E)=34.017 E(BOND)=3180.336 E(ANGL)=2298.232 | | E(DIHE)=1101.967 E(IMPR)=203.917 E(VDW )=798.479 E(ELEC)=-23067.996 | | E(HARM)=1923.491 E(CDIH)=17.763 E(NCS )=0.000 E(NOE )=75.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1119.722 E(kin)=386.940 temperature=17.848 | | Etotal =837.677 grad(E)=1.311 E(BOND)=191.155 E(ANGL)=148.669 | | E(DIHE)=8.825 E(IMPR)=12.546 E(VDW )=110.941 E(ELEC)=220.127 | | E(HARM)=448.705 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=6.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 763967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 763961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4593.802 E(kin)=8960.637 temperature=413.328 | | Etotal =-13554.438 grad(E)=33.101 E(BOND)=3075.898 E(ANGL)=2225.652 | | E(DIHE)=1116.078 E(IMPR)=202.073 E(VDW )=860.134 E(ELEC)=-23042.401 | | E(HARM)=1908.959 E(CDIH)=19.233 E(NCS )=0.000 E(NOE )=79.935 | | 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)=-4491.364 E(kin)=8692.619 temperature=400.965 | | Etotal =-13183.983 grad(E)=34.464 E(BOND)=3244.017 E(ANGL)=2343.174 | | E(DIHE)=1121.623 E(IMPR)=209.544 E(VDW )=784.248 E(ELEC)=-22984.104 | | E(HARM)=1996.359 E(CDIH)=18.419 E(NCS )=0.000 E(NOE )=82.736 | | 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)=33.949 E(kin)=107.215 temperature=4.945 | | Etotal =122.750 grad(E)=0.643 E(BOND)=77.451 E(ANGL)=71.599 | | E(DIHE)=3.444 E(IMPR)=9.896 E(VDW )=34.493 E(ELEC)=55.342 | | E(HARM)=49.016 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=6.508 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4884.539 E(kin)=8512.737 temperature=392.667 | | Etotal =-13397.276 grad(E)=34.129 E(BOND)=3196.256 E(ANGL)=2309.468 | | E(DIHE)=1106.881 E(IMPR)=205.324 E(VDW )=794.921 E(ELEC)=-23047.023 | | E(HARM)=1941.708 E(CDIH)=17.927 E(NCS )=0.000 E(NOE )=77.263 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=996.067 E(kin)=354.897 temperature=16.370 | | Etotal =738.382 grad(E)=1.196 E(BOND)=172.236 E(ANGL)=135.045 | | E(DIHE)=11.568 E(IMPR)=12.185 E(VDW )=97.808 E(ELEC)=196.029 | | E(HARM)=390.638 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=7.122 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82636 3.63624 -12.25014 velocity [A/ps] : -0.01279 0.01248 -0.05108 ang. mom. [amu A/ps] : -69057.17897 381735.59154 178581.90596 kin. ener. [Kcal/mol] : 1.27261 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: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2921 atoms have been selected out of 7273 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82636 3.63624 -12.25014 velocity [A/ps] : -0.01457 0.01724 0.00962 ang. mom. [amu A/ps] : 113371.66981-343046.74882 -4628.87927 kin. ener. [Kcal/mol] : 0.26155 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82636 3.63624 -12.25014 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)=-4588.599 E(kin)=10874.798 temperature=501.622 | | Etotal =-15463.397 grad(E)=32.534 E(BOND)=3075.898 E(ANGL)=2225.652 | | E(DIHE)=1116.078 E(IMPR)=202.073 E(VDW )=860.134 E(ELEC)=-23042.401 | | E(HARM)=0.000 E(CDIH)=19.233 E(NCS )=0.000 E(NOE )=79.935 | | 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 764204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=198.703 E(kin)=10612.318 temperature=489.515 | | Etotal =-10413.615 grad(E)=38.812 E(BOND)=3970.653 E(ANGL)=2907.249 | | E(DIHE)=1123.566 E(IMPR)=244.275 E(VDW )=686.202 E(ELEC)=-22307.723 | | E(HARM)=2828.237 E(CDIH)=39.178 E(NCS )=0.000 E(NOE )=94.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1908.713 E(kin)=10050.961 temperature=463.621 | | Etotal =-11959.674 grad(E)=36.619 E(BOND)=3624.864 E(ANGL)=2722.480 | | E(DIHE)=1123.968 E(IMPR)=227.499 E(VDW )=775.137 E(ELEC)=-22726.978 | | E(HARM)=2175.253 E(CDIH)=20.128 E(NCS )=0.000 E(NOE )=97.975 | | 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)=1631.573 E(kin)=382.792 temperature=17.657 | | Etotal =1484.711 grad(E)=1.609 E(BOND)=257.165 E(ANGL)=195.290 | | E(DIHE)=5.285 E(IMPR)=11.620 E(VDW )=127.516 E(ELEC)=244.502 | | E(HARM)=962.452 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=9.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-34.302 E(kin)=10759.183 temperature=496.289 | | Etotal =-10793.485 grad(E)=39.209 E(BOND)=3890.552 E(ANGL)=3006.287 | | E(DIHE)=1098.288 E(IMPR)=245.030 E(VDW )=822.139 E(ELEC)=-22479.651 | | E(HARM)=2525.673 E(CDIH)=23.330 E(NCS )=0.000 E(NOE )=74.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=111.018 E(kin)=10884.402 temperature=502.065 | | Etotal =-10773.384 grad(E)=38.523 E(BOND)=3942.831 E(ANGL)=2948.182 | | E(DIHE)=1110.013 E(IMPR)=235.641 E(VDW )=721.139 E(ELEC)=-22394.770 | | E(HARM)=2548.412 E(CDIH)=22.096 E(NCS )=0.000 E(NOE )=93.072 | | 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)=137.581 E(kin)=126.675 temperature=5.843 | | Etotal =185.697 grad(E)=0.624 E(BOND)=86.143 E(ANGL)=86.555 | | E(DIHE)=9.144 E(IMPR)=8.468 E(VDW )=48.261 E(ELEC)=89.618 | | E(HARM)=104.454 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=9.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-898.847 E(kin)=10467.682 temperature=482.843 | | Etotal =-11366.529 grad(E)=37.571 E(BOND)=3783.848 E(ANGL)=2835.331 | | E(DIHE)=1116.990 E(IMPR)=231.570 E(VDW )=748.138 E(ELEC)=-22560.874 | | E(HARM)=2361.832 E(CDIH)=21.112 E(NCS )=0.000 E(NOE )=95.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1536.329 E(kin)=504.920 temperature=23.290 | | Etotal =1212.949 grad(E)=1.548 E(BOND)=249.104 E(ANGL)=188.548 | | E(DIHE)=10.221 E(IMPR)=10.952 E(VDW )=100.118 E(ELEC)=247.986 | | E(HARM)=709.524 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=10.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-31.642 E(kin)=10770.522 temperature=496.812 | | Etotal =-10802.164 grad(E)=38.073 E(BOND)=3839.296 E(ANGL)=2944.969 | | E(DIHE)=1122.226 E(IMPR)=226.464 E(VDW )=684.018 E(ELEC)=-22193.169 | | E(HARM)=2469.684 E(CDIH)=20.971 E(NCS )=0.000 E(NOE )=83.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-67.708 E(kin)=10836.253 temperature=499.844 | | Etotal =-10903.961 grad(E)=38.298 E(BOND)=3887.969 E(ANGL)=2934.242 | | E(DIHE)=1109.962 E(IMPR)=233.518 E(VDW )=806.425 E(ELEC)=-22456.510 | | E(HARM)=2470.101 E(CDIH)=23.745 E(NCS )=0.000 E(NOE )=86.587 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.816 E(kin)=98.007 temperature=4.521 | | Etotal =103.116 grad(E)=0.494 E(BOND)=66.438 E(ANGL)=79.616 | | E(DIHE)=4.804 E(IMPR)=6.311 E(VDW )=70.937 E(ELEC)=115.883 | | E(HARM)=21.295 E(CDIH)=4.480 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 150 steps ----------------------------- | E(kin)+E(total)=-621.801 E(kin)=10590.539 temperature=488.510 | | Etotal =-11212.340 grad(E)=37.813 E(BOND)=3818.555 E(ANGL)=2868.301 | | E(DIHE)=1114.648 E(IMPR)=232.219 E(VDW )=767.567 E(ELEC)=-22526.086 | | E(HARM)=2397.922 E(CDIH)=21.990 E(NCS )=0.000 E(NOE )=92.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1314.308 E(kin)=450.946 temperature=20.801 | | Etotal =1015.836 grad(E)=1.340 E(BOND)=212.718 E(ANGL)=167.294 | | E(DIHE)=9.397 E(IMPR)=9.699 E(VDW )=95.472 E(ELEC)=218.848 | | E(HARM)=581.698 E(CDIH)=5.435 E(NCS )=0.000 E(NOE )=11.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-157.205 E(kin)=11085.809 temperature=511.356 | | Etotal =-11243.014 grad(E)=37.462 E(BOND)=3788.740 E(ANGL)=2748.715 | | E(DIHE)=1136.778 E(IMPR)=205.708 E(VDW )=806.507 E(ELEC)=-22509.074 | | E(HARM)=2472.870 E(CDIH)=19.954 E(NCS )=0.000 E(NOE )=86.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-66.278 E(kin)=10868.352 temperature=501.325 | | Etotal =-10934.631 grad(E)=38.332 E(BOND)=3882.556 E(ANGL)=2935.058 | | E(DIHE)=1123.905 E(IMPR)=215.279 E(VDW )=707.861 E(ELEC)=-22395.235 | | E(HARM)=2485.600 E(CDIH)=24.137 E(NCS )=0.000 E(NOE )=86.209 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.563 E(kin)=92.925 temperature=4.286 | | Etotal =114.553 grad(E)=0.435 E(BOND)=88.036 E(ANGL)=86.451 | | E(DIHE)=8.152 E(IMPR)=6.916 E(VDW )=29.442 E(ELEC)=95.968 | | E(HARM)=11.230 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=10.529 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-482.920 E(kin)=10659.992 temperature=491.714 | | Etotal =-11142.912 grad(E)=37.943 E(BOND)=3834.555 E(ANGL)=2884.990 | | E(DIHE)=1116.962 E(IMPR)=227.984 E(VDW )=752.641 E(ELEC)=-22493.373 | | E(HARM)=2419.841 E(CDIH)=22.527 E(NCS )=0.000 E(NOE )=90.961 | | 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 200 steps ----------------------- | E(kin)+E(total)=1163.734 E(kin)=411.271 temperature=18.971 | | Etotal =889.766 grad(E)=1.202 E(BOND)=191.422 E(ANGL)=153.930 | | E(DIHE)=9.946 E(IMPR)=11.676 E(VDW )=87.871 E(ELEC)=203.553 | | E(HARM)=505.225 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=11.801 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.00918 0.04639 0.03400 ang. mom. [amu A/ps] : 88797.71931 143751.23659 -69444.15470 kin. ener. [Kcal/mol] : 1.47439 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: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7273 SELRPN: 0 atoms have been selected out of 7273 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : -0.00700 -0.00681 0.01639 ang. mom. [amu A/ps] : -63482.89068-219623.02732 1613.33609 kin. ener. [Kcal/mol] : 0.15829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 20797 exclusions, 7575 interactions(1-4) and 13222 GB exclusions NBONDS: found 764631 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)=-604.431 E(kin)=10837.899 temperature=499.920 | | Etotal =-11442.330 grad(E)=36.974 E(BOND)=3788.740 E(ANGL)=2748.715 | | E(DIHE)=3410.333 E(IMPR)=205.708 E(VDW )=806.507 E(ELEC)=-22509.074 | | E(HARM)=0.000 E(CDIH)=19.954 E(NCS )=0.000 E(NOE )=86.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 764374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-201.637 E(kin)=10919.723 temperature=503.694 | | Etotal =-11121.361 grad(E)=37.696 E(BOND)=3755.376 E(ANGL)=3225.400 | | E(DIHE)=2999.236 E(IMPR)=283.698 E(VDW )=505.659 E(ELEC)=-22037.798 | | E(HARM)=0.000 E(CDIH)=29.958 E(NCS )=0.000 E(NOE )=117.111 | | 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)=-257.204 E(kin)=10793.198 temperature=497.858 | | Etotal =-11050.402 grad(E)=37.528 E(BOND)=3736.050 E(ANGL)=3159.475 | | E(DIHE)=3159.793 E(IMPR)=260.687 E(VDW )=777.821 E(ELEC)=-22272.913 | | E(HARM)=0.000 E(CDIH)=25.928 E(NCS )=0.000 E(NOE )=102.757 | | 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 50 steps ----------------------- | E(kin)+E(total)=194.348 E(kin)=123.033 temperature=5.675 | | Etotal =184.928 grad(E)=0.292 E(BOND)=73.328 E(ANGL)=127.484 | | E(DIHE)=106.427 E(IMPR)=21.273 E(VDW )=112.244 E(ELEC)=162.902 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=12.961 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 765244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 765832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 767871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-701.997 E(kin)=10919.631 temperature=503.690 | | Etotal =-11621.628 grad(E)=37.397 E(BOND)=3666.024 E(ANGL)=3220.115 | | E(DIHE)=2904.339 E(IMPR)=293.695 E(VDW )=377.291 E(ELEC)=-22245.456 | | E(HARM)=0.000 E(CDIH)=39.368 E(NCS )=0.000 E(NOE )=122.996 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-481.647 E(kin)=10902.087 temperature=502.881 | | Etotal =-11383.734 grad(E)=37.345 E(BOND)=3679.524 E(ANGL)=3282.102 | | E(DIHE)=2918.604 E(IMPR)=291.201 E(VDW )=419.237 E(ELEC)=-22135.057 | | E(HARM)=0.000 E(CDIH)=30.119 E(NCS )=0.000 E(NOE )=130.536 | | 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 50 steps ----------------------- | E(kin)+E(total)=143.570 E(kin)=97.892 temperature=4.515 | | Etotal =167.156 grad(E)=0.553 E(BOND)=87.539 E(ANGL)=61.843 | | E(DIHE)=24.484 E(IMPR)=7.910 E(VDW )=26.482 E(ELEC)=83.072 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=10.729 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-369.425 E(kin)=10847.643 temperature=500.370 | | Etotal =-11217.068 grad(E)=37.437 E(BOND)=3707.787 E(ANGL)=3220.788 | | E(DIHE)=3039.198 E(IMPR)=275.944 E(VDW )=598.529 E(ELEC)=-22203.985 | | E(HARM)=0.000 E(CDIH)=28.024 E(NCS )=0.000 E(NOE )=116.647 | | 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 100 steps ----------------------- | E(kin)+E(total)=204.415 E(kin)=123.791 temperature=5.710 | | Etotal =242.584 grad(E)=0.451 E(BOND)=85.550 E(ANGL)=117.464 | | E(DIHE)=143.200 E(IMPR)=22.144 E(VDW )=196.966 E(ELEC)=146.527 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=18.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1012.323 E(kin)=10870.504 temperature=501.424 | | Etotal =-11882.828 grad(E)=37.261 E(BOND)=3579.973 E(ANGL)=3420.261 | | E(DIHE)=2826.675 E(IMPR)=315.028 E(VDW )=494.158 E(ELEC)=-22678.998 | | E(HARM)=0.000 E(CDIH)=25.478 E(NCS )=0.000 E(NOE )=134.597 | | 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)=-852.160 E(kin)=10878.659 temperature=501.800 | | Etotal =-11730.819 grad(E)=37.059 E(BOND)=3636.417 E(ANGL)=3299.823 | | E(DIHE)=2860.845 E(IMPR)=291.318 E(VDW )=455.252 E(ELEC)=-22442.332 | | E(HARM)=0.000 E(CDIH)=28.302 E(NCS )=0.000 E(NOE )=139.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.788 E(kin)=78.634 temperature=3.627 | | Etotal =120.497 grad(E)=0.374 E(BOND)=63.179 E(ANGL)=71.265 | | E(DIHE)=21.828 E(IMPR)=8.051 E(VDW )=67.957 E(ELEC)=146.883 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=12.770 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-530.337 E(kin)=10857.981 temperature=500.846 | | Etotal =-11388.318 grad(E)=37.311 E(BOND)=3683.997 E(ANGL)=3247.133 | | E(DIHE)=2979.747 E(IMPR)=281.068 E(VDW )=550.770 E(ELEC)=-22283.434 | | E(HARM)=0.000 E(CDIH)=28.117 E(NCS )=0.000 E(NOE )=124.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=286.228 E(kin)=111.763 temperature=5.155 | | Etotal =320.507 grad(E)=0.463 E(BOND)=85.684 E(ANGL)=110.813 | | E(DIHE)=144.563 E(IMPR)=20.025 E(VDW )=178.788 E(ELEC)=184.741 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=19.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1308.249 E(kin)=10841.839 temperature=500.102 | | Etotal =-12150.088 grad(E)=36.856 E(BOND)=3628.890 E(ANGL)=3401.287 | | E(DIHE)=2798.832 E(IMPR)=311.926 E(VDW )=674.880 E(ELEC)=-23099.295 | | E(HARM)=0.000 E(CDIH)=30.424 E(NCS )=0.000 E(NOE )=102.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1121.525 E(kin)=10875.680 temperature=501.663 | | Etotal =-11997.205 grad(E)=36.766 E(BOND)=3603.826 E(ANGL)=3357.378 | | E(DIHE)=2804.630 E(IMPR)=320.075 E(VDW )=623.995 E(ELEC)=-22864.320 | | E(HARM)=0.000 E(CDIH)=29.154 E(NCS )=0.000 E(NOE )=128.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.676 E(kin)=87.252 temperature=4.025 | | Etotal =133.006 grad(E)=0.470 E(BOND)=62.284 E(ANGL)=65.382 | | E(DIHE)=11.754 E(IMPR)=7.920 E(VDW )=53.890 E(ELEC)=120.347 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=10.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-678.134 E(kin)=10862.406 temperature=501.051 | | Etotal =-11540.540 grad(E)=37.175 E(BOND)=3663.954 E(ANGL)=3274.694 | | E(DIHE)=2935.968 E(IMPR)=290.820 E(VDW )=569.076 E(ELEC)=-22428.655 | | E(HARM)=0.000 E(CDIH)=28.376 E(NCS )=0.000 E(NOE )=125.227 | | 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 200 steps ----------------------- | E(kin)+E(total)=358.395 E(kin)=106.444 temperature=4.910 | | Etotal =388.562 grad(E)=0.521 E(BOND)=87.643 E(ANGL)=112.059 | | E(DIHE)=146.486 E(IMPR)=24.530 E(VDW )=160.328 E(ELEC)=304.115 | | E(HARM)=0.000 E(CDIH)=5.483 E(NCS )=0.000 E(NOE )=18.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 784016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1590.459 E(kin)=10947.131 temperature=504.959 | | Etotal =-12537.589 grad(E)=35.988 E(BOND)=3535.780 E(ANGL)=3224.081 | | E(DIHE)=2787.416 E(IMPR)=313.331 E(VDW )=589.399 E(ELEC)=-23146.445 | | E(HARM)=0.000 E(CDIH)=36.409 E(NCS )=0.000 E(NOE )=122.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1482.692 E(kin)=10874.146 temperature=501.592 | | Etotal =-12356.839 grad(E)=36.476 E(BOND)=3544.604 E(ANGL)=3301.796 | | E(DIHE)=2806.216 E(IMPR)=316.316 E(VDW )=591.637 E(ELEC)=-23068.579 | | E(HARM)=0.000 E(CDIH)=29.010 E(NCS )=0.000 E(NOE )=122.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.014 E(kin)=69.303 temperature=3.197 | | Etotal =103.270 grad(E)=0.355 E(BOND)=56.189 E(ANGL)=61.927 | | E(DIHE)=8.227 E(IMPR)=11.243 E(VDW )=43.137 E(ELEC)=43.259 | | E(HARM)=0.000 E(CDIH)=5.234 E(NCS )=0.000 E(NOE )=18.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-839.046 E(kin)=10864.754 temperature=501.159 | | Etotal =-11703.800 grad(E)=37.035 E(BOND)=3640.084 E(ANGL)=3280.115 | | E(DIHE)=2910.017 E(IMPR)=295.919 E(VDW )=573.588 E(ELEC)=-22556.640 | | E(HARM)=0.000 E(CDIH)=28.503 E(NCS )=0.000 E(NOE )=124.614 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=455.859 E(kin)=100.234 temperature=4.623 | | Etotal =479.095 grad(E)=0.566 E(BOND)=95.161 E(ANGL)=104.548 | | E(DIHE)=140.975 E(IMPR)=24.712 E(VDW )=144.975 E(ELEC)=374.010 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=18.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 802830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1819.944 E(kin)=10925.505 temperature=503.961 | | Etotal =-12745.449 grad(E)=35.788 E(BOND)=3589.804 E(ANGL)=3238.061 | | E(DIHE)=2786.348 E(IMPR)=319.111 E(VDW )=623.729 E(ELEC)=-23441.099 | | E(HARM)=0.000 E(CDIH)=24.112 E(NCS )=0.000 E(NOE )=114.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1658.560 E(kin)=10866.595 temperature=501.244 | | Etotal =-12525.155 grad(E)=36.345 E(BOND)=3514.323 E(ANGL)=3297.499 | | E(DIHE)=2788.071 E(IMPR)=318.637 E(VDW )=574.109 E(ELEC)=-23162.045 | | E(HARM)=0.000 E(CDIH)=29.682 E(NCS )=0.000 E(NOE )=114.569 | | 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)=52.418 E(kin)=80.792 temperature=3.727 | | Etotal =109.176 grad(E)=0.409 E(BOND)=54.270 E(ANGL)=59.146 | | E(DIHE)=7.107 E(IMPR)=6.151 E(VDW )=34.315 E(ELEC)=98.456 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=12.057 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-975.631 E(kin)=10865.061 temperature=501.173 | | Etotal =-11840.692 grad(E)=36.920 E(BOND)=3619.124 E(ANGL)=3283.012 | | E(DIHE)=2889.693 E(IMPR)=299.705 E(VDW )=573.675 E(ELEC)=-22657.541 | | E(HARM)=0.000 E(CDIH)=28.699 E(NCS )=0.000 E(NOE )=122.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=516.632 E(kin)=97.266 temperature=4.487 | | Etotal =535.688 grad(E)=0.601 E(BOND)=101.162 E(ANGL)=98.659 | | E(DIHE)=136.511 E(IMPR)=24.225 E(VDW )=133.083 E(ELEC)=411.205 | | E(HARM)=0.000 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=17.780 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 804820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1876.071 E(kin)=10789.779 temperature=497.700 | | Etotal =-12665.849 grad(E)=36.029 E(BOND)=3482.222 E(ANGL)=3287.407 | | E(DIHE)=2772.430 E(IMPR)=337.559 E(VDW )=556.299 E(ELEC)=-23239.157 | | E(HARM)=0.000 E(CDIH)=31.322 E(NCS )=0.000 E(NOE )=106.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1864.391 E(kin)=10843.587 temperature=500.183 | | Etotal =-12707.978 grad(E)=36.194 E(BOND)=3485.008 E(ANGL)=3274.978 | | E(DIHE)=2771.931 E(IMPR)=317.855 E(VDW )=597.548 E(ELEC)=-23301.064 | | E(HARM)=0.000 E(CDIH)=30.047 E(NCS )=0.000 E(NOE )=115.720 | | 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)=38.180 E(kin)=81.517 temperature=3.760 | | Etotal =82.455 grad(E)=0.276 E(BOND)=51.788 E(ANGL)=50.603 | | E(DIHE)=7.416 E(IMPR)=9.319 E(VDW )=29.041 E(ELEC)=49.101 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=9.150 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1102.597 E(kin)=10861.993 temperature=501.032 | | Etotal =-11964.590 grad(E)=36.816 E(BOND)=3599.965 E(ANGL)=3281.864 | | E(DIHE)=2872.870 E(IMPR)=302.298 E(VDW )=577.085 E(ELEC)=-22749.473 | | E(HARM)=0.000 E(CDIH)=28.892 E(NCS )=0.000 E(NOE )=121.908 | | 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 350 steps ----------------------- | E(kin)+E(total)=570.709 E(kin)=95.472 temperature=4.404 | | Etotal =582.273 grad(E)=0.620 E(BOND)=106.572 E(ANGL)=93.364 | | E(DIHE)=132.963 E(IMPR)=23.575 E(VDW )=123.980 E(ELEC)=442.705 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=17.009 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 814521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1884.632 E(kin)=10816.661 temperature=498.940 | | Etotal =-12701.293 grad(E)=36.539 E(BOND)=3527.017 E(ANGL)=3339.497 | | E(DIHE)=2735.603 E(IMPR)=329.347 E(VDW )=445.530 E(ELEC)=-23225.550 | | E(HARM)=0.000 E(CDIH)=31.091 E(NCS )=0.000 E(NOE )=116.173 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1809.095 E(kin)=10844.118 temperature=500.207 | | Etotal =-12653.213 grad(E)=36.249 E(BOND)=3489.726 E(ANGL)=3258.020 | | E(DIHE)=2771.303 E(IMPR)=316.426 E(VDW )=524.601 E(ELEC)=-23182.279 | | E(HARM)=0.000 E(CDIH)=28.877 E(NCS )=0.000 E(NOE )=140.113 | | 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)=32.249 E(kin)=62.067 temperature=2.863 | | Etotal =69.699 grad(E)=0.212 E(BOND)=49.838 E(ANGL)=40.198 | | E(DIHE)=14.560 E(IMPR)=7.840 E(VDW )=55.850 E(ELEC)=45.799 | | E(HARM)=0.000 E(CDIH)=7.910 E(NCS )=0.000 E(NOE )=13.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1190.909 E(kin)=10859.759 temperature=500.928 | | Etotal =-12050.668 grad(E)=36.745 E(BOND)=3586.185 E(ANGL)=3278.884 | | E(DIHE)=2860.174 E(IMPR)=304.064 E(VDW )=570.525 E(ELEC)=-22803.574 | | E(HARM)=0.000 E(CDIH)=28.890 E(NCS )=0.000 E(NOE )=124.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=582.854 E(kin)=92.152 temperature=4.251 | | Etotal =590.876 grad(E)=0.614 E(BOND)=107.599 E(ANGL)=88.833 | | E(DIHE)=128.934 E(IMPR)=22.712 E(VDW )=118.916 E(ELEC)=438.451 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=17.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 828023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 837862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2128.550 E(kin)=10872.282 temperature=501.506 | | Etotal =-13000.831 grad(E)=36.299 E(BOND)=3463.398 E(ANGL)=3297.223 | | E(DIHE)=2692.466 E(IMPR)=324.623 E(VDW )=602.792 E(ELEC)=-23558.264 | | E(HARM)=0.000 E(CDIH)=30.991 E(NCS )=0.000 E(NOE )=145.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2019.101 E(kin)=10871.209 temperature=501.457 | | Etotal =-12890.309 grad(E)=36.079 E(BOND)=3460.733 E(ANGL)=3299.574 | | E(DIHE)=2723.074 E(IMPR)=314.645 E(VDW )=512.417 E(ELEC)=-23348.180 | | E(HARM)=0.000 E(CDIH)=28.523 E(NCS )=0.000 E(NOE )=118.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.473 E(kin)=59.763 temperature=2.757 | | Etotal =98.157 grad(E)=0.256 E(BOND)=54.355 E(ANGL)=38.115 | | E(DIHE)=8.864 E(IMPR)=10.435 E(VDW )=38.086 E(ELEC)=105.810 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=15.786 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1282.931 E(kin)=10861.031 temperature=500.987 | | Etotal =-12143.961 grad(E)=36.671 E(BOND)=3572.246 E(ANGL)=3281.183 | | E(DIHE)=2844.941 E(IMPR)=305.240 E(VDW )=564.068 E(ELEC)=-22864.085 | | E(HARM)=0.000 E(CDIH)=28.849 E(NCS )=0.000 E(NOE )=123.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=608.649 E(kin)=89.209 temperature=4.115 | | Etotal =617.286 grad(E)=0.622 E(BOND)=110.335 E(ANGL)=84.960 | | E(DIHE)=129.004 E(IMPR)=21.947 E(VDW )=114.300 E(ELEC)=448.795 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=17.570 | | 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 840675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 843492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 845998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2252.997 E(kin)=10857.484 temperature=500.824 | | Etotal =-13110.481 grad(E)=36.109 E(BOND)=3438.145 E(ANGL)=3221.832 | | E(DIHE)=2742.893 E(IMPR)=321.823 E(VDW )=561.418 E(ELEC)=-23545.110 | | E(HARM)=0.000 E(CDIH)=37.324 E(NCS )=0.000 E(NOE )=111.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2166.124 E(kin)=10854.703 temperature=500.695 | | Etotal =-13020.827 grad(E)=35.957 E(BOND)=3451.478 E(ANGL)=3295.719 | | E(DIHE)=2724.614 E(IMPR)=329.618 E(VDW )=606.434 E(ELEC)=-23600.388 | | E(HARM)=0.000 E(CDIH)=31.539 E(NCS )=0.000 E(NOE )=140.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.229 E(kin)=57.187 temperature=2.638 | | Etotal =74.593 grad(E)=0.281 E(BOND)=41.652 E(ANGL)=49.689 | | E(DIHE)=11.978 E(IMPR)=3.949 E(VDW )=42.790 E(ELEC)=28.450 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=18.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1371.250 E(kin)=10860.398 temperature=500.958 | | Etotal =-12231.648 grad(E)=36.600 E(BOND)=3560.169 E(ANGL)=3282.636 | | E(DIHE)=2832.908 E(IMPR)=307.678 E(VDW )=568.305 E(ELEC)=-22937.716 | | E(HARM)=0.000 E(CDIH)=29.118 E(NCS )=0.000 E(NOE )=125.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=635.407 E(kin)=86.563 temperature=3.993 | | Etotal =642.413 grad(E)=0.634 E(BOND)=111.546 E(ANGL)=82.233 | | E(DIHE)=127.653 E(IMPR)=22.103 E(VDW )=110.012 E(ELEC)=479.738 | | E(HARM)=0.000 E(CDIH)=6.108 E(NCS )=0.000 E(NOE )=18.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 851403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 853949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 855993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 858495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 860789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2372.116 E(kin)=10766.582 temperature=496.630 | | Etotal =-13138.698 grad(E)=35.939 E(BOND)=3392.850 E(ANGL)=3324.069 | | E(DIHE)=2752.677 E(IMPR)=312.227 E(VDW )=541.454 E(ELEC)=-23587.737 | | E(HARM)=0.000 E(CDIH)=21.440 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2297.604 E(kin)=10851.404 temperature=500.543 | | Etotal =-13149.008 grad(E)=35.835 E(BOND)=3432.033 E(ANGL)=3248.895 | | E(DIHE)=2747.432 E(IMPR)=316.732 E(VDW )=585.277 E(ELEC)=-23623.763 | | E(HARM)=0.000 E(CDIH)=29.322 E(NCS )=0.000 E(NOE )=115.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.123 E(kin)=55.813 temperature=2.574 | | Etotal =64.576 grad(E)=0.139 E(BOND)=39.565 E(ANGL)=54.503 | | E(DIHE)=10.364 E(IMPR)=5.257 E(VDW )=18.348 E(ELEC)=45.362 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=11.941 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1455.464 E(kin)=10859.581 temperature=500.920 | | Etotal =-12315.044 grad(E)=36.530 E(BOND)=3548.520 E(ANGL)=3279.569 | | E(DIHE)=2825.138 E(IMPR)=308.501 E(VDW )=569.848 E(ELEC)=-23000.084 | | E(HARM)=0.000 E(CDIH)=29.137 E(NCS )=0.000 E(NOE )=124.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=661.873 E(kin)=84.272 temperature=3.887 | | Etotal =667.162 grad(E)=0.644 E(BOND)=113.184 E(ANGL)=80.695 | | E(DIHE)=124.207 E(IMPR)=21.294 E(VDW )=105.151 E(ELEC)=498.308 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=18.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 863127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 865603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2356.355 E(kin)=10827.991 temperature=499.463 | | Etotal =-13184.346 grad(E)=35.853 E(BOND)=3418.529 E(ANGL)=3252.270 | | E(DIHE)=2755.153 E(IMPR)=301.509 E(VDW )=564.396 E(ELEC)=-23613.229 | | E(HARM)=0.000 E(CDIH)=32.425 E(NCS )=0.000 E(NOE )=104.599 | | 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)=-2331.171 E(kin)=10839.929 temperature=500.014 | | Etotal =-13171.099 grad(E)=35.761 E(BOND)=3426.463 E(ANGL)=3272.338 | | E(DIHE)=2747.260 E(IMPR)=309.176 E(VDW )=553.130 E(ELEC)=-23625.865 | | E(HARM)=0.000 E(CDIH)=28.447 E(NCS )=0.000 E(NOE )=117.951 | | 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 50 steps ----------------------- | E(kin)+E(total)=39.042 E(kin)=66.930 temperature=3.087 | | Etotal =75.653 grad(E)=0.341 E(BOND)=37.714 E(ANGL)=44.441 | | E(DIHE)=17.553 E(IMPR)=8.028 E(VDW )=28.219 E(ELEC)=40.201 | | E(HARM)=0.000 E(CDIH)=5.961 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1528.439 E(kin)=10857.943 temperature=500.845 | | Etotal =-12386.382 grad(E)=36.466 E(BOND)=3538.349 E(ANGL)=3278.966 | | E(DIHE)=2818.648 E(IMPR)=308.557 E(VDW )=568.455 E(ELEC)=-23052.232 | | E(HARM)=0.000 E(CDIH)=29.079 E(NCS )=0.000 E(NOE )=123.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=678.437 E(kin)=83.143 temperature=3.835 | | Etotal =681.521 grad(E)=0.660 E(BOND)=114.016 E(ANGL)=78.343 | | E(DIHE)=120.958 E(IMPR)=20.519 E(VDW )=101.109 E(ELEC)=507.609 | | E(HARM)=0.000 E(CDIH)=6.128 E(NCS )=0.000 E(NOE )=17.675 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 875940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2424.612 E(kin)=10866.242 temperature=501.228 | | Etotal =-13290.854 grad(E)=35.610 E(BOND)=3387.443 E(ANGL)=3360.537 | | E(DIHE)=2751.820 E(IMPR)=291.186 E(VDW )=445.880 E(ELEC)=-23684.401 | | E(HARM)=0.000 E(CDIH)=35.088 E(NCS )=0.000 E(NOE )=121.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.572 E(kin)=10847.076 temperature=500.343 | | Etotal =-13235.648 grad(E)=35.721 E(BOND)=3427.529 E(ANGL)=3249.438 | | E(DIHE)=2768.372 E(IMPR)=299.801 E(VDW )=487.725 E(ELEC)=-23617.730 | | E(HARM)=0.000 E(CDIH)=31.707 E(NCS )=0.000 E(NOE )=117.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.333 E(kin)=44.311 temperature=2.044 | | Etotal =50.010 grad(E)=0.228 E(BOND)=38.563 E(ANGL)=64.006 | | E(DIHE)=9.509 E(IMPR)=9.276 E(VDW )=81.163 E(ELEC)=54.787 | | E(HARM)=0.000 E(CDIH)=5.220 E(NCS )=0.000 E(NOE )=8.174 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1594.603 E(kin)=10857.107 temperature=500.806 | | Etotal =-12451.710 grad(E)=36.409 E(BOND)=3529.824 E(ANGL)=3276.695 | | E(DIHE)=2814.780 E(IMPR)=307.884 E(VDW )=562.245 E(ELEC)=-23095.732 | | E(HARM)=0.000 E(CDIH)=29.281 E(NCS )=0.000 E(NOE )=123.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=690.974 E(kin)=80.873 temperature=3.730 | | Etotal =692.927 grad(E)=0.667 E(BOND)=113.956 E(ANGL)=77.734 | | E(DIHE)=117.012 E(IMPR)=20.018 E(VDW )=102.011 E(ELEC)=510.670 | | E(HARM)=0.000 E(CDIH)=6.103 E(NCS )=0.000 E(NOE )=17.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 885457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 890170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2523.155 E(kin)=10791.408 temperature=497.776 | | Etotal =-13314.562 grad(E)=35.504 E(BOND)=3459.803 E(ANGL)=3232.888 | | E(DIHE)=2746.448 E(IMPR)=321.636 E(VDW )=595.944 E(ELEC)=-23810.281 | | E(HARM)=0.000 E(CDIH)=29.718 E(NCS )=0.000 E(NOE )=109.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2520.841 E(kin)=10849.441 temperature=500.453 | | Etotal =-13370.282 grad(E)=35.601 E(BOND)=3413.165 E(ANGL)=3260.625 | | E(DIHE)=2738.672 E(IMPR)=302.556 E(VDW )=578.359 E(ELEC)=-23814.112 | | E(HARM)=0.000 E(CDIH)=32.798 E(NCS )=0.000 E(NOE )=117.655 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.719 E(kin)=63.175 temperature=2.914 | | Etotal =62.582 grad(E)=0.292 E(BOND)=41.564 E(ANGL)=51.441 | | E(DIHE)=15.205 E(IMPR)=11.164 E(VDW )=78.704 E(ELEC)=77.057 | | E(HARM)=0.000 E(CDIH)=5.938 E(NCS )=0.000 E(NOE )=4.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1660.763 E(kin)=10856.559 temperature=500.781 | | Etotal =-12517.323 grad(E)=36.351 E(BOND)=3521.491 E(ANGL)=3275.547 | | E(DIHE)=2809.344 E(IMPR)=307.503 E(VDW )=563.396 E(ELEC)=-23147.045 | | E(HARM)=0.000 E(CDIH)=29.533 E(NCS )=0.000 E(NOE )=122.908 | | 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 700 steps ----------------------- | E(kin)+E(total)=707.351 E(kin)=79.764 temperature=3.679 | | Etotal =708.587 grad(E)=0.681 E(BOND)=114.388 E(ANGL)=76.270 | | E(DIHE)=114.519 E(IMPR)=19.567 E(VDW )=100.611 E(ELEC)=526.127 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=16.692 | | 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 896312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2551.561 E(kin)=10825.802 temperature=499.362 | | Etotal =-13377.363 grad(E)=35.409 E(BOND)=3400.737 E(ANGL)=3254.582 | | E(DIHE)=2710.132 E(IMPR)=312.801 E(VDW )=497.324 E(ELEC)=-23689.880 | | E(HARM)=0.000 E(CDIH)=24.548 E(NCS )=0.000 E(NOE )=112.395 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2526.694 E(kin)=10844.422 temperature=500.221 | | Etotal =-13371.115 grad(E)=35.649 E(BOND)=3412.267 E(ANGL)=3270.554 | | E(DIHE)=2717.846 E(IMPR)=311.152 E(VDW )=462.444 E(ELEC)=-23692.382 | | E(HARM)=0.000 E(CDIH)=31.393 E(NCS )=0.000 E(NOE )=115.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.840 E(kin)=51.001 temperature=2.353 | | Etotal =58.600 grad(E)=0.303 E(BOND)=46.193 E(ANGL)=50.149 | | E(DIHE)=13.697 E(IMPR)=5.752 E(VDW )=39.774 E(ELEC)=35.733 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=10.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1718.492 E(kin)=10855.750 temperature=500.744 | | Etotal =-12574.242 grad(E)=36.304 E(BOND)=3514.210 E(ANGL)=3275.214 | | E(DIHE)=2803.244 E(IMPR)=307.746 E(VDW )=556.666 E(ELEC)=-23183.401 | | E(HARM)=0.000 E(CDIH)=29.657 E(NCS )=0.000 E(NOE )=122.422 | | 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 750 steps ----------------------- | E(kin)+E(total)=716.727 E(kin)=78.235 temperature=3.609 | | Etotal =717.084 grad(E)=0.685 E(BOND)=114.441 E(ANGL)=74.823 | | E(DIHE)=113.021 E(IMPR)=18.984 E(VDW )=100.932 E(ELEC)=526.256 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=16.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 907087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2641.000 E(kin)=10888.439 temperature=502.251 | | Etotal =-13529.438 grad(E)=35.419 E(BOND)=3388.051 E(ANGL)=3233.927 | | E(DIHE)=2716.128 E(IMPR)=316.136 E(VDW )=423.938 E(ELEC)=-23773.558 | | E(HARM)=0.000 E(CDIH)=37.386 E(NCS )=0.000 E(NOE )=128.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2513.882 E(kin)=10852.848 temperature=500.610 | | Etotal =-13366.731 grad(E)=35.651 E(BOND)=3404.380 E(ANGL)=3289.191 | | E(DIHE)=2700.796 E(IMPR)=306.965 E(VDW )=447.267 E(ELEC)=-23655.859 | | E(HARM)=0.000 E(CDIH)=29.545 E(NCS )=0.000 E(NOE )=110.985 | | 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 50 steps ----------------------- | E(kin)+E(total)=63.221 E(kin)=68.460 temperature=3.158 | | Etotal =98.361 grad(E)=0.193 E(BOND)=45.901 E(ANGL)=45.928 | | E(DIHE)=11.064 E(IMPR)=6.291 E(VDW )=43.093 E(ELEC)=95.818 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=5.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1768.204 E(kin)=10855.569 temperature=500.735 | | Etotal =-12623.773 grad(E)=36.263 E(BOND)=3507.345 E(ANGL)=3276.088 | | E(DIHE)=2796.841 E(IMPR)=307.697 E(VDW )=549.828 E(ELEC)=-23212.929 | | E(HARM)=0.000 E(CDIH)=29.650 E(NCS )=0.000 E(NOE )=121.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=720.354 E(kin)=77.663 temperature=3.582 | | Etotal =720.746 grad(E)=0.683 E(BOND)=114.528 E(ANGL)=73.429 | | E(DIHE)=112.241 E(IMPR)=18.449 E(VDW )=101.823 E(ELEC)=522.771 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=16.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 913887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2827.843 E(kin)=10961.619 temperature=505.627 | | Etotal =-13789.462 grad(E)=35.160 E(BOND)=3334.953 E(ANGL)=3144.527 | | E(DIHE)=2704.838 E(IMPR)=302.282 E(VDW )=359.295 E(ELEC)=-23794.551 | | E(HARM)=0.000 E(CDIH)=55.193 E(NCS )=0.000 E(NOE )=104.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2688.083 E(kin)=10864.431 temperature=501.144 | | Etotal =-13552.514 grad(E)=35.526 E(BOND)=3388.751 E(ANGL)=3259.559 | | E(DIHE)=2703.683 E(IMPR)=322.465 E(VDW )=423.619 E(ELEC)=-23793.711 | | E(HARM)=0.000 E(CDIH)=29.714 E(NCS )=0.000 E(NOE )=113.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.736 E(kin)=63.503 temperature=2.929 | | Etotal =92.722 grad(E)=0.308 E(BOND)=49.793 E(ANGL)=47.062 | | E(DIHE)=9.191 E(IMPR)=13.344 E(VDW )=31.115 E(ELEC)=38.329 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=9.742 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1822.314 E(kin)=10856.090 temperature=500.759 | | Etotal =-12678.405 grad(E)=36.220 E(BOND)=3500.369 E(ANGL)=3275.115 | | E(DIHE)=2791.361 E(IMPR)=308.566 E(VDW )=542.404 E(ELEC)=-23247.093 | | E(HARM)=0.000 E(CDIH)=29.653 E(NCS )=0.000 E(NOE )=121.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=731.681 E(kin)=76.931 temperature=3.549 | | Etotal =732.924 grad(E)=0.689 E(BOND)=115.194 E(ANGL)=72.250 | | E(DIHE)=111.096 E(IMPR)=18.517 E(VDW )=103.426 E(ELEC)=525.333 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=16.022 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 920744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2741.703 E(kin)=10842.282 temperature=500.122 | | Etotal =-13583.985 grad(E)=35.547 E(BOND)=3461.711 E(ANGL)=3177.992 | | E(DIHE)=2704.467 E(IMPR)=332.730 E(VDW )=471.649 E(ELEC)=-23878.822 | | E(HARM)=0.000 E(CDIH)=30.665 E(NCS )=0.000 E(NOE )=115.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2786.532 E(kin)=10826.297 temperature=499.385 | | Etotal =-13612.829 grad(E)=35.489 E(BOND)=3381.295 E(ANGL)=3261.046 | | E(DIHE)=2708.704 E(IMPR)=328.724 E(VDW )=431.140 E(ELEC)=-23867.524 | | E(HARM)=0.000 E(CDIH)=30.068 E(NCS )=0.000 E(NOE )=113.718 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.398 E(kin)=62.556 temperature=2.886 | | Etotal =68.818 grad(E)=0.303 E(BOND)=47.117 E(ANGL)=50.638 | | E(DIHE)=6.193 E(IMPR)=7.199 E(VDW )=35.049 E(ELEC)=44.761 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=4.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1875.882 E(kin)=10854.435 temperature=500.683 | | Etotal =-12730.317 grad(E)=36.179 E(BOND)=3493.754 E(ANGL)=3274.334 | | E(DIHE)=2786.769 E(IMPR)=309.686 E(VDW )=536.223 E(ELEC)=-23281.561 | | E(HARM)=0.000 E(CDIH)=29.676 E(NCS )=0.000 E(NOE )=120.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=744.630 E(kin)=76.508 temperature=3.529 | | Etotal =743.916 grad(E)=0.694 E(BOND)=115.757 E(ANGL)=71.295 | | E(DIHE)=109.623 E(IMPR)=18.656 E(VDW )=104.021 E(ELEC)=530.048 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=15.707 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 924671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2659.397 E(kin)=10822.992 temperature=499.233 | | Etotal =-13482.389 grad(E)=35.852 E(BOND)=3404.531 E(ANGL)=3281.416 | | E(DIHE)=2686.964 E(IMPR)=309.176 E(VDW )=329.632 E(ELEC)=-23669.179 | | E(HARM)=0.000 E(CDIH)=42.268 E(NCS )=0.000 E(NOE )=132.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2667.037 E(kin)=10830.527 temperature=499.580 | | Etotal =-13497.564 grad(E)=35.601 E(BOND)=3394.229 E(ANGL)=3264.881 | | E(DIHE)=2703.679 E(IMPR)=317.910 E(VDW )=439.262 E(ELEC)=-23770.711 | | E(HARM)=0.000 E(CDIH)=29.395 E(NCS )=0.000 E(NOE )=123.791 | | 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)=82.438 E(kin)=82.450 temperature=3.803 | | Etotal =108.142 grad(E)=0.300 E(BOND)=46.833 E(ANGL)=66.605 | | E(DIHE)=12.117 E(IMPR)=12.964 E(VDW )=61.427 E(ELEC)=88.577 | | E(HARM)=0.000 E(CDIH)=7.745 E(NCS )=0.000 E(NOE )=7.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1917.522 E(kin)=10853.177 temperature=500.625 | | Etotal =-12770.698 grad(E)=36.149 E(BOND)=3488.516 E(ANGL)=3273.836 | | E(DIHE)=2782.396 E(IMPR)=310.119 E(VDW )=531.120 E(ELEC)=-23307.306 | | E(HARM)=0.000 E(CDIH)=29.662 E(NCS )=0.000 E(NOE )=120.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=746.229 E(kin)=77.018 temperature=3.553 | | Etotal =744.481 grad(E)=0.691 E(BOND)=115.342 E(ANGL)=71.087 | | E(DIHE)=108.336 E(IMPR)=18.492 E(VDW )=104.490 E(ELEC)=527.738 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=15.396 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 928042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2707.089 E(kin)=10737.326 temperature=495.281 | | Etotal =-13444.415 grad(E)=35.975 E(BOND)=3461.912 E(ANGL)=3340.892 | | E(DIHE)=2659.498 E(IMPR)=302.081 E(VDW )=391.049 E(ELEC)=-23729.206 | | E(HARM)=0.000 E(CDIH)=21.840 E(NCS )=0.000 E(NOE )=107.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2732.608 E(kin)=10845.233 temperature=500.258 | | Etotal =-13577.841 grad(E)=35.534 E(BOND)=3390.277 E(ANGL)=3258.950 | | E(DIHE)=2675.519 E(IMPR)=305.361 E(VDW )=352.117 E(ELEC)=-23718.747 | | E(HARM)=0.000 E(CDIH)=28.781 E(NCS )=0.000 E(NOE )=129.901 | | 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 50 steps ----------------------- | E(kin)+E(total)=45.386 E(kin)=76.505 temperature=3.529 | | Etotal =80.918 grad(E)=0.308 E(BOND)=43.005 E(ANGL)=47.046 | | E(DIHE)=10.556 E(IMPR)=7.026 E(VDW )=46.652 E(ELEC)=41.855 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=8.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1958.276 E(kin)=10852.779 temperature=500.607 | | Etotal =-12811.056 grad(E)=36.118 E(BOND)=3483.604 E(ANGL)=3273.092 | | E(DIHE)=2777.052 E(IMPR)=309.881 E(VDW )=522.170 E(ELEC)=-23327.878 | | E(HARM)=0.000 E(CDIH)=29.618 E(NCS )=0.000 E(NOE )=121.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=748.783 E(kin)=77.011 temperature=3.552 | | Etotal =746.868 grad(E)=0.691 E(BOND)=114.846 E(ANGL)=70.156 | | E(DIHE)=108.157 E(IMPR)=18.122 E(VDW )=109.559 E(ELEC)=522.217 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=15.249 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 930677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2810.741 E(kin)=10805.596 temperature=498.430 | | Etotal =-13616.337 grad(E)=35.309 E(BOND)=3323.705 E(ANGL)=3229.256 | | E(DIHE)=2677.446 E(IMPR)=323.868 E(VDW )=331.868 E(ELEC)=-23651.268 | | E(HARM)=0.000 E(CDIH)=29.659 E(NCS )=0.000 E(NOE )=119.128 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2794.023 E(kin)=10851.311 temperature=500.539 | | Etotal =-13645.335 grad(E)=35.466 E(BOND)=3378.313 E(ANGL)=3228.394 | | E(DIHE)=2670.876 E(IMPR)=309.365 E(VDW )=373.696 E(ELEC)=-23746.479 | | E(HARM)=0.000 E(CDIH)=26.863 E(NCS )=0.000 E(NOE )=113.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.411 E(kin)=56.889 temperature=2.624 | | Etotal =68.919 grad(E)=0.221 E(BOND)=48.883 E(ANGL)=55.558 | | E(DIHE)=8.483 E(IMPR)=11.600 E(VDW )=27.677 E(ELEC)=40.373 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=10.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1998.074 E(kin)=10852.710 temperature=500.603 | | Etotal =-12850.783 grad(E)=36.087 E(BOND)=3478.590 E(ANGL)=3270.963 | | E(DIHE)=2771.996 E(IMPR)=309.856 E(VDW )=515.099 E(ELEC)=-23347.811 | | E(HARM)=0.000 E(CDIH)=29.486 E(NCS )=0.000 E(NOE )=121.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=752.197 E(kin)=76.174 temperature=3.514 | | Etotal =750.360 grad(E)=0.690 E(BOND)=114.795 E(ANGL)=70.179 | | E(DIHE)=107.961 E(IMPR)=17.865 E(VDW )=111.659 E(ELEC)=517.444 | | E(HARM)=0.000 E(CDIH)=6.461 E(NCS )=0.000 E(NOE )=15.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2932.436 E(kin)=10829.633 temperature=499.539 | | Etotal =-13762.069 grad(E)=35.242 E(BOND)=3345.095 E(ANGL)=3263.186 | | E(DIHE)=2695.055 E(IMPR)=324.137 E(VDW )=240.311 E(ELEC)=-23762.911 | | E(HARM)=0.000 E(CDIH)=31.106 E(NCS )=0.000 E(NOE )=101.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2768.966 E(kin)=10856.043 temperature=500.757 | | Etotal =-13625.009 grad(E)=35.486 E(BOND)=3367.131 E(ANGL)=3252.827 | | E(DIHE)=2677.747 E(IMPR)=318.108 E(VDW )=304.185 E(ELEC)=-23676.150 | | E(HARM)=0.000 E(CDIH)=27.754 E(NCS )=0.000 E(NOE )=103.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.779 E(kin)=73.527 temperature=3.392 | | Etotal =131.834 grad(E)=0.204 E(BOND)=43.070 E(ANGL)=47.517 | | E(DIHE)=7.132 E(IMPR)=8.246 E(VDW )=49.348 E(ELEC)=51.183 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=12.031 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2033.114 E(kin)=10852.861 temperature=500.610 | | Etotal =-12885.975 grad(E)=36.060 E(BOND)=3473.524 E(ANGL)=3270.139 | | E(DIHE)=2767.712 E(IMPR)=310.231 E(VDW )=505.512 E(ELEC)=-23362.736 | | E(HARM)=0.000 E(CDIH)=29.408 E(NCS )=0.000 E(NOE )=120.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=752.554 E(kin)=76.059 temperature=3.508 | | Etotal =751.163 grad(E)=0.687 E(BOND)=114.901 E(ANGL)=69.413 | | E(DIHE)=107.301 E(IMPR)=17.627 E(VDW )=118.076 E(ELEC)=510.269 | | E(HARM)=0.000 E(CDIH)=6.409 E(NCS )=0.000 E(NOE )=15.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2832.245 E(kin)=10900.922 temperature=502.827 | | Etotal =-13733.168 grad(E)=35.073 E(BOND)=3300.005 E(ANGL)=3246.279 | | E(DIHE)=2671.045 E(IMPR)=326.781 E(VDW )=205.610 E(ELEC)=-23621.945 | | E(HARM)=0.000 E(CDIH)=26.187 E(NCS )=0.000 E(NOE )=112.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2824.466 E(kin)=10828.171 temperature=499.471 | | Etotal =-13652.638 grad(E)=35.443 E(BOND)=3347.234 E(ANGL)=3250.303 | | E(DIHE)=2676.545 E(IMPR)=320.911 E(VDW )=251.324 E(ELEC)=-23640.051 | | E(HARM)=0.000 E(CDIH)=30.682 E(NCS )=0.000 E(NOE )=110.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.332 E(kin)=72.777 temperature=3.357 | | Etotal =86.968 grad(E)=0.281 E(BOND)=53.606 E(ANGL)=39.463 | | E(DIHE)=7.921 E(IMPR)=4.804 E(VDW )=33.009 E(ELEC)=49.235 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=8.343 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2067.521 E(kin)=10851.788 temperature=500.561 | | Etotal =-12919.308 grad(E)=36.033 E(BOND)=3468.033 E(ANGL)=3269.277 | | E(DIHE)=2763.748 E(IMPR)=310.696 E(VDW )=494.461 E(ELEC)=-23374.793 | | E(HARM)=0.000 E(CDIH)=29.463 E(NCS )=0.000 E(NOE )=119.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=753.624 E(kin)=76.086 temperature=3.510 | | Etotal =751.323 grad(E)=0.686 E(BOND)=115.830 E(ANGL)=68.504 | | E(DIHE)=106.590 E(IMPR)=17.405 E(VDW )=126.768 E(ELEC)=502.352 | | E(HARM)=0.000 E(CDIH)=6.376 E(NCS )=0.000 E(NOE )=15.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2957.072 E(kin)=10888.458 temperature=502.252 | | Etotal =-13845.531 grad(E)=35.088 E(BOND)=3322.567 E(ANGL)=3205.499 | | E(DIHE)=2697.056 E(IMPR)=295.473 E(VDW )=310.196 E(ELEC)=-23822.064 | | E(HARM)=0.000 E(CDIH)=25.445 E(NCS )=0.000 E(NOE )=120.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2858.636 E(kin)=10855.863 temperature=500.749 | | Etotal =-13714.498 grad(E)=35.410 E(BOND)=3359.185 E(ANGL)=3252.998 | | E(DIHE)=2691.923 E(IMPR)=306.277 E(VDW )=254.226 E(ELEC)=-23721.357 | | E(HARM)=0.000 E(CDIH)=29.485 E(NCS )=0.000 E(NOE )=112.766 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.376 E(kin)=63.664 temperature=2.937 | | Etotal =97.637 grad(E)=0.242 E(BOND)=46.243 E(ANGL)=43.874 | | E(DIHE)=6.715 E(IMPR)=11.040 E(VDW )=37.797 E(ELEC)=101.369 | | E(HARM)=0.000 E(CDIH)=5.394 E(NCS )=0.000 E(NOE )=8.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2100.484 E(kin)=10851.957 temperature=500.569 | | Etotal =-12952.441 grad(E)=36.007 E(BOND)=3463.498 E(ANGL)=3268.598 | | E(DIHE)=2760.756 E(IMPR)=310.512 E(VDW )=484.451 E(ELEC)=-23389.233 | | E(HARM)=0.000 E(CDIH)=29.464 E(NCS )=0.000 E(NOE )=119.514 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=754.640 E(kin)=75.614 temperature=3.488 | | Etotal =752.737 grad(E)=0.685 E(BOND)=115.843 E(ANGL)=67.735 | | E(DIHE)=105.337 E(IMPR)=17.210 E(VDW )=133.284 E(ELEC)=497.058 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=15.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2830.537 E(kin)=10862.115 temperature=501.037 | | Etotal =-13692.652 grad(E)=35.145 E(BOND)=3270.548 E(ANGL)=3272.816 | | E(DIHE)=2663.653 E(IMPR)=308.717 E(VDW )=224.403 E(ELEC)=-23577.517 | | E(HARM)=0.000 E(CDIH)=25.489 E(NCS )=0.000 E(NOE )=119.238 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2886.366 E(kin)=10822.812 temperature=499.224 | | Etotal =-13709.178 grad(E)=35.343 E(BOND)=3349.082 E(ANGL)=3216.726 | | E(DIHE)=2688.211 E(IMPR)=307.246 E(VDW )=306.300 E(ELEC)=-23717.594 | | E(HARM)=0.000 E(CDIH)=28.727 E(NCS )=0.000 E(NOE )=112.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.047 E(kin)=65.905 temperature=3.040 | | Etotal =78.711 grad(E)=0.205 E(BOND)=40.097 E(ANGL)=63.812 | | E(DIHE)=15.457 E(IMPR)=11.442 E(VDW )=22.667 E(ELEC)=48.598 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=5.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2131.919 E(kin)=10850.792 temperature=500.515 | | Etotal =-12982.711 grad(E)=35.981 E(BOND)=3458.921 E(ANGL)=3266.523 | | E(DIHE)=2757.854 E(IMPR)=310.381 E(VDW )=477.325 E(ELEC)=-23402.368 | | E(HARM)=0.000 E(CDIH)=29.435 E(NCS )=0.000 E(NOE )=119.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=755.344 E(kin)=75.466 temperature=3.481 | | Etotal =752.453 grad(E)=0.685 E(BOND)=115.974 E(ANGL)=68.342 | | E(DIHE)=104.229 E(IMPR)=17.029 E(VDW )=135.253 E(ELEC)=491.344 | | E(HARM)=0.000 E(CDIH)=6.258 E(NCS )=0.000 E(NOE )=14.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2864.033 E(kin)=10926.538 temperature=504.009 | | Etotal =-13790.571 grad(E)=35.428 E(BOND)=3338.056 E(ANGL)=3142.072 | | E(DIHE)=2696.489 E(IMPR)=309.062 E(VDW )=156.539 E(ELEC)=-23583.616 | | E(HARM)=0.000 E(CDIH)=27.165 E(NCS )=0.000 E(NOE )=123.663 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2766.044 E(kin)=10847.692 temperature=500.372 | | Etotal =-13613.736 grad(E)=35.442 E(BOND)=3357.580 E(ANGL)=3215.180 | | E(DIHE)=2683.298 E(IMPR)=311.132 E(VDW )=231.101 E(ELEC)=-23568.320 | | E(HARM)=0.000 E(CDIH)=30.116 E(NCS )=0.000 E(NOE )=126.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.042 E(kin)=62.617 temperature=2.888 | | Etotal =79.421 grad(E)=0.173 E(BOND)=40.031 E(ANGL)=48.814 | | E(DIHE)=9.100 E(IMPR)=7.814 E(VDW )=36.960 E(ELEC)=31.201 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=6.095 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2156.309 E(kin)=10850.672 temperature=500.509 | | Etotal =-13006.981 grad(E)=35.960 E(BOND)=3455.023 E(ANGL)=3264.549 | | E(DIHE)=2754.986 E(IMPR)=310.410 E(VDW )=467.855 E(ELEC)=-23408.750 | | E(HARM)=0.000 E(CDIH)=29.461 E(NCS )=0.000 E(NOE )=119.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=750.697 E(kin)=75.015 temperature=3.460 | | Etotal =747.916 grad(E)=0.680 E(BOND)=115.646 E(ANGL)=68.412 | | E(DIHE)=103.221 E(IMPR)=16.769 E(VDW )=141.012 E(ELEC)=482.897 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=14.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2706.127 E(kin)=10838.252 temperature=499.936 | | Etotal =-13544.379 grad(E)=35.661 E(BOND)=3345.503 E(ANGL)=3256.632 | | E(DIHE)=2666.639 E(IMPR)=276.725 E(VDW )=223.332 E(ELEC)=-23430.353 | | E(HARM)=0.000 E(CDIH)=21.435 E(NCS )=0.000 E(NOE )=95.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2785.822 E(kin)=10818.136 temperature=499.009 | | Etotal =-13603.958 grad(E)=35.419 E(BOND)=3347.209 E(ANGL)=3195.750 | | E(DIHE)=2678.353 E(IMPR)=303.966 E(VDW )=209.782 E(ELEC)=-23485.586 | | E(HARM)=0.000 E(CDIH)=26.245 E(NCS )=0.000 E(NOE )=120.324 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.502 E(kin)=54.710 temperature=2.524 | | Etotal =98.138 grad(E)=0.229 E(BOND)=54.492 E(ANGL)=43.862 | | E(DIHE)=14.322 E(IMPR)=10.047 E(VDW )=51.800 E(ELEC)=51.117 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=11.015 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2179.624 E(kin)=10849.467 temperature=500.454 | | Etotal =-13029.091 grad(E)=35.940 E(BOND)=3451.030 E(ANGL)=3262.001 | | E(DIHE)=2752.148 E(IMPR)=310.171 E(VDW )=458.296 E(ELEC)=-23411.596 | | E(HARM)=0.000 E(CDIH)=29.342 E(NCS )=0.000 E(NOE )=119.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=746.390 E(kin)=74.615 temperature=3.442 | | Etotal =742.784 grad(E)=0.677 E(BOND)=115.773 E(ANGL)=68.898 | | E(DIHE)=102.357 E(IMPR)=16.613 E(VDW )=147.046 E(ELEC)=474.195 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=14.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2743.686 E(kin)=10824.558 temperature=499.305 | | Etotal =-13568.244 grad(E)=35.309 E(BOND)=3358.231 E(ANGL)=3227.370 | | E(DIHE)=2658.227 E(IMPR)=295.047 E(VDW )=84.398 E(ELEC)=-23335.600 | | E(HARM)=0.000 E(CDIH)=25.399 E(NCS )=0.000 E(NOE )=118.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2724.903 E(kin)=10842.022 temperature=500.110 | | Etotal =-13566.925 grad(E)=35.488 E(BOND)=3368.516 E(ANGL)=3214.531 | | E(DIHE)=2685.969 E(IMPR)=300.359 E(VDW )=172.769 E(ELEC)=-23442.494 | | E(HARM)=0.000 E(CDIH)=24.921 E(NCS )=0.000 E(NOE )=108.506 | | 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 50 steps ----------------------- | E(kin)+E(total)=25.514 E(kin)=46.294 temperature=2.135 | | Etotal =53.076 grad(E)=0.264 E(BOND)=58.967 E(ANGL)=49.724 | | E(DIHE)=15.376 E(IMPR)=10.357 E(VDW )=32.570 E(ELEC)=45.766 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=8.433 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2199.098 E(kin)=10849.201 temperature=500.441 | | Etotal =-13048.300 grad(E)=35.924 E(BOND)=3448.083 E(ANGL)=3260.305 | | E(DIHE)=2749.784 E(IMPR)=309.821 E(VDW )=448.099 E(ELEC)=-23412.700 | | E(HARM)=0.000 E(CDIH)=29.184 E(NCS )=0.000 E(NOE )=119.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=739.908 E(kin)=73.804 temperature=3.404 | | Etotal =736.265 grad(E)=0.672 E(BOND)=115.253 E(ANGL)=68.871 | | E(DIHE)=101.302 E(IMPR)=16.532 E(VDW )=153.935 E(ELEC)=465.765 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=14.657 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 931282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2687.114 E(kin)=10851.115 temperature=500.530 | | Etotal =-13538.229 grad(E)=35.552 E(BOND)=3318.595 E(ANGL)=3288.172 | | E(DIHE)=2713.010 E(IMPR)=318.186 E(VDW )=98.279 E(ELEC)=-23424.536 | | E(HARM)=0.000 E(CDIH)=25.225 E(NCS )=0.000 E(NOE )=124.840 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2762.535 E(kin)=10834.119 temperature=499.746 | | Etotal =-13596.654 grad(E)=35.534 E(BOND)=3371.661 E(ANGL)=3249.582 | | E(DIHE)=2687.889 E(IMPR)=311.985 E(VDW )=143.261 E(ELEC)=-23506.851 | | E(HARM)=0.000 E(CDIH)=26.404 E(NCS )=0.000 E(NOE )=119.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.340 E(kin)=55.285 temperature=2.550 | | Etotal =71.700 grad(E)=0.137 E(BOND)=44.618 E(ANGL)=40.018 | | E(DIHE)=16.542 E(IMPR)=8.260 E(VDW )=43.820 E(ELEC)=82.781 | | E(HARM)=0.000 E(CDIH)=5.056 E(NCS )=0.000 E(NOE )=6.916 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2218.527 E(kin)=10848.681 temperature=500.418 | | Etotal =-13067.208 grad(E)=35.910 E(BOND)=3445.448 E(ANGL)=3259.935 | | E(DIHE)=2747.650 E(IMPR)=309.895 E(VDW )=437.587 E(ELEC)=-23415.946 | | E(HARM)=0.000 E(CDIH)=29.088 E(NCS )=0.000 E(NOE )=119.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=734.323 E(kin)=73.295 temperature=3.381 | | Etotal =730.467 grad(E)=0.664 E(BOND)=114.404 E(ANGL)=68.108 | | E(DIHE)=100.226 E(IMPR)=16.321 E(VDW )=161.366 E(ELEC)=458.245 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=14.459 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 931664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2760.260 E(kin)=10892.215 temperature=502.426 | | Etotal =-13652.474 grad(E)=35.635 E(BOND)=3336.926 E(ANGL)=3165.707 | | E(DIHE)=2678.065 E(IMPR)=301.549 E(VDW )=349.135 E(ELEC)=-23649.427 | | E(HARM)=0.000 E(CDIH)=39.257 E(NCS )=0.000 E(NOE )=126.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2759.969 E(kin)=10851.687 temperature=500.556 | | Etotal =-13611.656 grad(E)=35.549 E(BOND)=3362.816 E(ANGL)=3223.891 | | E(DIHE)=2697.551 E(IMPR)=307.160 E(VDW )=230.854 E(ELEC)=-23582.830 | | E(HARM)=0.000 E(CDIH)=29.173 E(NCS )=0.000 E(NOE )=119.727 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.897 E(kin)=55.245 temperature=2.548 | | Etotal =58.020 grad(E)=0.175 E(BOND)=45.238 E(ANGL)=44.703 | | E(DIHE)=12.072 E(IMPR)=9.167 E(VDW )=82.116 E(ELEC)=79.283 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=7.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2236.575 E(kin)=10848.781 temperature=500.422 | | Etotal =-13085.357 grad(E)=35.898 E(BOND)=3442.694 E(ANGL)=3258.734 | | E(DIHE)=2745.980 E(IMPR)=309.804 E(VDW )=430.696 E(ELEC)=-23421.509 | | E(HARM)=0.000 E(CDIH)=29.091 E(NCS )=0.000 E(NOE )=119.153 | | 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 1500 steps ----------------------- | E(kin)+E(total)=728.529 E(kin)=72.768 temperature=3.357 | | Etotal =724.885 grad(E)=0.657 E(BOND)=113.755 E(ANGL)=67.769 | | E(DIHE)=98.975 E(IMPR)=16.141 E(VDW )=163.624 E(ELEC)=451.769 | | E(HARM)=0.000 E(CDIH)=6.228 E(NCS )=0.000 E(NOE )=14.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2796.379 E(kin)=10917.836 temperature=503.607 | | Etotal =-13714.215 grad(E)=35.457 E(BOND)=3364.362 E(ANGL)=3201.088 | | E(DIHE)=2683.071 E(IMPR)=302.518 E(VDW )=269.354 E(ELEC)=-23659.193 | | E(HARM)=0.000 E(CDIH)=24.797 E(NCS )=0.000 E(NOE )=99.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2814.947 E(kin)=10844.531 temperature=500.226 | | Etotal =-13659.478 grad(E)=35.446 E(BOND)=3358.424 E(ANGL)=3223.574 | | E(DIHE)=2678.971 E(IMPR)=308.030 E(VDW )=251.201 E(ELEC)=-23629.964 | | E(HARM)=0.000 E(CDIH)=25.224 E(NCS )=0.000 E(NOE )=125.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.647 E(kin)=51.438 temperature=2.373 | | Etotal =53.082 grad(E)=0.196 E(BOND)=52.655 E(ANGL)=36.894 | | E(DIHE)=9.496 E(IMPR)=8.284 E(VDW )=41.290 E(ELEC)=46.875 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=9.962 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2255.232 E(kin)=10848.644 temperature=500.416 | | Etotal =-13103.877 grad(E)=35.884 E(BOND)=3439.975 E(ANGL)=3257.600 | | E(DIHE)=2743.819 E(IMPR)=309.747 E(VDW )=424.906 E(ELEC)=-23428.233 | | E(HARM)=0.000 E(CDIH)=28.966 E(NCS )=0.000 E(NOE )=119.344 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=723.948 E(kin)=72.182 temperature=3.330 | | Etotal =720.340 grad(E)=0.652 E(BOND)=113.287 E(ANGL)=67.283 | | E(DIHE)=98.098 E(IMPR)=15.951 E(VDW )=164.225 E(ELEC)=446.026 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=14.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934151 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2843.606 E(kin)=10881.919 temperature=501.951 | | Etotal =-13725.524 grad(E)=35.393 E(BOND)=3379.383 E(ANGL)=3046.969 | | E(DIHE)=2717.696 E(IMPR)=300.297 E(VDW )=112.903 E(ELEC)=-23470.458 | | E(HARM)=0.000 E(CDIH)=40.061 E(NCS )=0.000 E(NOE )=147.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2783.835 E(kin)=10844.307 temperature=500.216 | | Etotal =-13628.142 grad(E)=35.485 E(BOND)=3378.111 E(ANGL)=3190.839 | | E(DIHE)=2703.720 E(IMPR)=296.553 E(VDW )=226.848 E(ELEC)=-23578.619 | | E(HARM)=0.000 E(CDIH)=24.433 E(NCS )=0.000 E(NOE )=129.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.129 E(kin)=54.707 temperature=2.523 | | Etotal =63.094 grad(E)=0.143 E(BOND)=43.004 E(ANGL)=54.838 | | E(DIHE)=9.616 E(IMPR)=5.282 E(VDW )=65.637 E(ELEC)=98.854 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=16.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2271.751 E(kin)=10848.509 temperature=500.410 | | Etotal =-13120.260 grad(E)=35.871 E(BOND)=3438.042 E(ANGL)=3255.514 | | E(DIHE)=2742.565 E(IMPR)=309.335 E(VDW )=418.717 E(ELEC)=-23432.933 | | E(HARM)=0.000 E(CDIH)=28.824 E(NCS )=0.000 E(NOE )=119.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=718.485 E(kin)=71.704 temperature=3.308 | | Etotal =714.926 grad(E)=0.646 E(BOND)=112.279 E(ANGL)=67.929 | | E(DIHE)=96.820 E(IMPR)=15.895 E(VDW )=165.678 E(ELEC)=440.128 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=14.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 934648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2810.358 E(kin)=10917.450 temperature=503.590 | | Etotal =-13727.808 grad(E)=35.293 E(BOND)=3399.255 E(ANGL)=3205.197 | | E(DIHE)=2660.797 E(IMPR)=318.143 E(VDW )=316.107 E(ELEC)=-23767.976 | | E(HARM)=0.000 E(CDIH)=25.637 E(NCS )=0.000 E(NOE )=115.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2727.620 E(kin)=10834.840 temperature=499.779 | | Etotal =-13562.460 grad(E)=35.600 E(BOND)=3389.708 E(ANGL)=3244.749 | | E(DIHE)=2688.760 E(IMPR)=305.147 E(VDW )=193.673 E(ELEC)=-23535.421 | | E(HARM)=0.000 E(CDIH)=32.564 E(NCS )=0.000 E(NOE )=118.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.216 E(kin)=68.034 temperature=3.138 | | Etotal =79.776 grad(E)=0.255 E(BOND)=43.636 E(ANGL)=74.534 | | E(DIHE)=18.355 E(IMPR)=7.880 E(VDW )=50.965 E(ELEC)=111.723 | | E(HARM)=0.000 E(CDIH)=6.460 E(NCS )=0.000 E(NOE )=20.540 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2285.565 E(kin)=10848.095 temperature=500.390 | | Etotal =-13133.660 grad(E)=35.863 E(BOND)=3436.577 E(ANGL)=3255.187 | | E(DIHE)=2740.935 E(IMPR)=309.208 E(VDW )=411.897 E(ELEC)=-23436.039 | | E(HARM)=0.000 E(CDIH)=28.938 E(NCS )=0.000 E(NOE )=119.636 | | 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 1650 steps ----------------------- | E(kin)+E(total)=711.895 E(kin)=71.634 temperature=3.304 | | Etotal =708.216 grad(E)=0.640 E(BOND)=111.135 E(ANGL)=68.164 | | E(DIHE)=95.840 E(IMPR)=15.728 E(VDW )=167.882 E(ELEC)=434.200 | | E(HARM)=0.000 E(CDIH)=6.321 E(NCS )=0.000 E(NOE )=14.625 | | 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 936390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2780.422 E(kin)=10798.362 temperature=498.096 | | Etotal =-13578.783 grad(E)=35.522 E(BOND)=3387.005 E(ANGL)=3184.042 | | E(DIHE)=2673.196 E(IMPR)=295.229 E(VDW )=265.632 E(ELEC)=-23525.427 | | E(HARM)=0.000 E(CDIH)=26.052 E(NCS )=0.000 E(NOE )=115.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2843.575 E(kin)=10834.586 temperature=499.767 | | Etotal =-13678.162 grad(E)=35.488 E(BOND)=3371.269 E(ANGL)=3197.315 | | E(DIHE)=2664.615 E(IMPR)=310.055 E(VDW )=309.683 E(ELEC)=-23676.178 | | E(HARM)=0.000 E(CDIH)=30.666 E(NCS )=0.000 E(NOE )=114.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.357 E(kin)=56.645 temperature=2.613 | | Etotal =69.486 grad(E)=0.191 E(BOND)=44.857 E(ANGL)=40.526 | | E(DIHE)=8.217 E(IMPR)=6.101 E(VDW )=32.292 E(ELEC)=93.931 | | E(HARM)=0.000 E(CDIH)=7.128 E(NCS )=0.000 E(NOE )=7.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2301.977 E(kin)=10847.697 temperature=500.372 | | Etotal =-13149.675 grad(E)=35.852 E(BOND)=3434.656 E(ANGL)=3253.485 | | E(DIHE)=2738.690 E(IMPR)=309.233 E(VDW )=408.891 E(ELEC)=-23443.102 | | E(HARM)=0.000 E(CDIH)=28.989 E(NCS )=0.000 E(NOE )=119.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=707.692 E(kin)=71.275 temperature=3.288 | | Etotal =703.863 grad(E)=0.634 E(BOND)=110.311 E(ANGL)=68.217 | | E(DIHE)=95.307 E(IMPR)=15.531 E(VDW )=166.386 E(ELEC)=429.988 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=14.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2716.272 E(kin)=10876.942 temperature=501.721 | | Etotal =-13593.214 grad(E)=35.732 E(BOND)=3407.580 E(ANGL)=3132.997 | | E(DIHE)=2685.855 E(IMPR)=316.367 E(VDW )=81.891 E(ELEC)=-23376.382 | | E(HARM)=0.000 E(CDIH)=28.241 E(NCS )=0.000 E(NOE )=130.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2771.411 E(kin)=10834.754 temperature=499.775 | | Etotal =-13606.166 grad(E)=35.527 E(BOND)=3364.720 E(ANGL)=3176.065 | | E(DIHE)=2665.931 E(IMPR)=301.491 E(VDW )=146.363 E(ELEC)=-23405.161 | | E(HARM)=0.000 E(CDIH)=26.556 E(NCS )=0.000 E(NOE )=117.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.482 E(kin)=65.546 temperature=3.023 | | Etotal =69.928 grad(E)=0.190 E(BOND)=51.096 E(ANGL)=41.906 | | E(DIHE)=9.992 E(IMPR)=11.665 E(VDW )=53.465 E(ELEC)=56.133 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=13.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2315.390 E(kin)=10847.328 temperature=500.355 | | Etotal =-13162.717 grad(E)=35.843 E(BOND)=3432.658 E(ANGL)=3251.273 | | E(DIHE)=2736.611 E(IMPR)=309.012 E(VDW )=401.390 E(ELEC)=-23442.018 | | E(HARM)=0.000 E(CDIH)=28.919 E(NCS )=0.000 E(NOE )=119.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=701.906 E(kin)=71.150 temperature=3.282 | | Etotal =697.991 grad(E)=0.628 E(BOND)=109.687 E(ANGL)=68.827 | | E(DIHE)=94.729 E(IMPR)=15.488 E(VDW )=169.965 E(ELEC)=423.954 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=14.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2723.288 E(kin)=10798.103 temperature=498.084 | | Etotal =-13521.391 grad(E)=35.704 E(BOND)=3424.836 E(ANGL)=3203.622 | | E(DIHE)=2663.050 E(IMPR)=322.908 E(VDW )=192.376 E(ELEC)=-23471.633 | | E(HARM)=0.000 E(CDIH)=29.069 E(NCS )=0.000 E(NOE )=114.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2770.733 E(kin)=10838.511 temperature=499.948 | | Etotal =-13609.244 grad(E)=35.603 E(BOND)=3374.096 E(ANGL)=3204.225 | | E(DIHE)=2658.265 E(IMPR)=318.962 E(VDW )=136.610 E(ELEC)=-23456.418 | | E(HARM)=0.000 E(CDIH)=27.451 E(NCS )=0.000 E(NOE )=127.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.731 E(kin)=48.217 temperature=2.224 | | Etotal =54.360 grad(E)=0.201 E(BOND)=42.259 E(ANGL)=38.102 | | E(DIHE)=12.056 E(IMPR)=11.717 E(VDW )=43.329 E(ELEC)=62.323 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=8.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2328.038 E(kin)=10847.083 temperature=500.344 | | Etotal =-13175.121 grad(E)=35.836 E(BOND)=3431.031 E(ANGL)=3249.966 | | E(DIHE)=2734.435 E(IMPR)=309.288 E(VDW )=394.035 E(ELEC)=-23442.418 | | E(HARM)=0.000 E(CDIH)=28.878 E(NCS )=0.000 E(NOE )=119.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=696.139 E(kin)=70.629 temperature=3.258 | | Etotal =692.189 grad(E)=0.622 E(BOND)=108.808 E(ANGL)=68.598 | | E(DIHE)=94.309 E(IMPR)=15.482 E(VDW )=173.295 E(ELEC)=418.160 | | E(HARM)=0.000 E(CDIH)=6.333 E(NCS )=0.000 E(NOE )=14.402 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 939660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2919.729 E(kin)=10779.358 temperature=497.220 | | Etotal =-13699.087 grad(E)=35.547 E(BOND)=3383.069 E(ANGL)=3249.826 | | E(DIHE)=2660.498 E(IMPR)=282.629 E(VDW )=182.063 E(ELEC)=-23583.222 | | E(HARM)=0.000 E(CDIH)=22.857 E(NCS )=0.000 E(NOE )=103.193 | | 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)=-2799.355 E(kin)=10862.706 temperature=501.064 | | Etotal =-13662.060 grad(E)=35.533 E(BOND)=3373.275 E(ANGL)=3226.867 | | E(DIHE)=2637.515 E(IMPR)=298.612 E(VDW )=230.449 E(ELEC)=-23567.920 | | E(HARM)=0.000 E(CDIH)=28.793 E(NCS )=0.000 E(NOE )=110.349 | | 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)=68.071 E(kin)=43.549 temperature=2.009 | | Etotal =82.082 grad(E)=0.177 E(BOND)=45.839 E(ANGL)=31.282 | | E(DIHE)=15.898 E(IMPR)=8.355 E(VDW )=28.780 E(ELEC)=70.340 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2340.776 E(kin)=10847.505 temperature=500.363 | | Etotal =-13188.281 grad(E)=35.828 E(BOND)=3429.470 E(ANGL)=3249.342 | | E(DIHE)=2731.816 E(IMPR)=308.999 E(VDW )=389.614 E(ELEC)=-23445.810 | | E(HARM)=0.000 E(CDIH)=28.876 E(NCS )=0.000 E(NOE )=119.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=690.998 E(kin)=70.081 temperature=3.233 | | Etotal =687.454 grad(E)=0.616 E(BOND)=107.999 E(ANGL)=67.963 | | E(DIHE)=94.380 E(IMPR)=15.431 E(VDW )=173.048 E(ELEC)=413.135 | | E(HARM)=0.000 E(CDIH)=6.296 E(NCS )=0.000 E(NOE )=14.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2718.700 E(kin)=10799.749 temperature=498.160 | | Etotal =-13518.450 grad(E)=35.959 E(BOND)=3422.068 E(ANGL)=3306.598 | | E(DIHE)=2681.418 E(IMPR)=284.748 E(VDW )=281.222 E(ELEC)=-23621.202 | | E(HARM)=0.000 E(CDIH)=29.126 E(NCS )=0.000 E(NOE )=97.574 | | 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)=-2766.949 E(kin)=10816.949 temperature=498.954 | | Etotal =-13583.898 grad(E)=35.569 E(BOND)=3380.558 E(ANGL)=3232.561 | | E(DIHE)=2659.650 E(IMPR)=287.445 E(VDW )=204.930 E(ELEC)=-23491.743 | | E(HARM)=0.000 E(CDIH)=27.459 E(NCS )=0.000 E(NOE )=115.241 | | 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)=63.889 E(kin)=50.483 temperature=2.329 | | Etotal =64.119 grad(E)=0.264 E(BOND)=41.182 E(ANGL)=48.327 | | E(DIHE)=9.464 E(IMPR)=9.124 E(VDW )=34.250 E(ELEC)=70.329 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=10.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2351.992 E(kin)=10846.701 temperature=500.326 | | Etotal =-13198.692 grad(E)=35.821 E(BOND)=3428.183 E(ANGL)=3248.900 | | E(DIHE)=2729.917 E(IMPR)=308.432 E(VDW )=384.754 E(ELEC)=-23447.018 | | E(HARM)=0.000 E(CDIH)=28.839 E(NCS )=0.000 E(NOE )=119.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=685.328 E(kin)=69.807 temperature=3.220 | | Etotal =681.377 grad(E)=0.610 E(BOND)=107.064 E(ANGL)=67.573 | | E(DIHE)=93.856 E(IMPR)=15.682 E(VDW )=173.385 E(ELEC)=407.888 | | E(HARM)=0.000 E(CDIH)=6.266 E(NCS )=0.000 E(NOE )=14.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2874.874 E(kin)=10742.578 temperature=495.523 | | Etotal =-13617.452 grad(E)=35.819 E(BOND)=3374.175 E(ANGL)=3231.556 | | E(DIHE)=2641.792 E(IMPR)=299.502 E(VDW )=338.447 E(ELEC)=-23650.760 | | E(HARM)=0.000 E(CDIH)=25.970 E(NCS )=0.000 E(NOE )=121.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2829.380 E(kin)=10857.324 temperature=500.816 | | Etotal =-13686.704 grad(E)=35.528 E(BOND)=3371.496 E(ANGL)=3173.112 | | E(DIHE)=2650.641 E(IMPR)=308.949 E(VDW )=325.811 E(ELEC)=-23660.020 | | E(HARM)=0.000 E(CDIH)=30.790 E(NCS )=0.000 E(NOE )=112.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.099 E(kin)=55.704 temperature=2.569 | | Etotal =59.662 grad(E)=0.268 E(BOND)=32.588 E(ANGL)=53.112 | | E(DIHE)=16.719 E(IMPR)=13.219 E(VDW )=46.182 E(ELEC)=25.720 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=8.643 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2364.232 E(kin)=10846.973 temperature=500.339 | | Etotal =-13211.205 grad(E)=35.813 E(BOND)=3426.730 E(ANGL)=3246.957 | | E(DIHE)=2727.884 E(IMPR)=308.445 E(VDW )=383.242 E(ELEC)=-23452.480 | | E(HARM)=0.000 E(CDIH)=28.889 E(NCS )=0.000 E(NOE )=119.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=680.720 E(kin)=69.502 temperature=3.206 | | Etotal =677.061 grad(E)=0.606 E(BOND)=106.190 E(ANGL)=68.300 | | E(DIHE)=93.527 E(IMPR)=15.624 E(VDW )=171.560 E(ELEC)=404.051 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=14.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2880.294 E(kin)=10829.634 temperature=499.539 | | Etotal =-13709.928 grad(E)=35.475 E(BOND)=3347.952 E(ANGL)=3330.054 | | E(DIHE)=2669.023 E(IMPR)=316.120 E(VDW )=154.158 E(ELEC)=-23677.016 | | E(HARM)=0.000 E(CDIH)=18.456 E(NCS )=0.000 E(NOE )=131.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2884.022 E(kin)=10841.295 temperature=500.077 | | Etotal =-13725.317 grad(E)=35.478 E(BOND)=3355.539 E(ANGL)=3217.043 | | E(DIHE)=2644.401 E(IMPR)=314.193 E(VDW )=222.269 E(ELEC)=-23625.264 | | E(HARM)=0.000 E(CDIH)=27.174 E(NCS )=0.000 E(NOE )=119.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.622 E(kin)=40.276 temperature=1.858 | | Etotal =43.980 grad(E)=0.182 E(BOND)=44.476 E(ANGL)=42.412 | | E(DIHE)=10.237 E(IMPR)=6.238 E(VDW )=65.602 E(ELEC)=48.544 | | E(HARM)=0.000 E(CDIH)=6.255 E(NCS )=0.000 E(NOE )=11.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2377.227 E(kin)=10846.831 temperature=500.332 | | Etotal =-13224.058 grad(E)=35.805 E(BOND)=3424.950 E(ANGL)=3246.209 | | E(DIHE)=2725.797 E(IMPR)=308.589 E(VDW )=379.218 E(ELEC)=-23456.799 | | E(HARM)=0.000 E(CDIH)=28.846 E(NCS )=0.000 E(NOE )=119.132 | | 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 2000 steps ----------------------- | E(kin)+E(total)=677.048 E(kin)=68.928 temperature=3.179 | | Etotal =673.381 grad(E)=0.601 E(BOND)=105.676 E(ANGL)=67.934 | | E(DIHE)=93.280 E(IMPR)=15.485 E(VDW )=171.570 E(ELEC)=399.953 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=14.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7273 SELRPN: 0 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.05022 -0.05009 -0.02292 ang. mom. [amu A/ps] : 339941.22003 194764.31105 53617.98120 kin. ener. [Kcal/mol] : 2.41479 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 20797 exclusions, 7575 interactions(1-4) and 13222 GB exclusions NBONDS: found 943672 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)=-877.401 E(kin)=10906.517 temperature=503.085 | | Etotal =-11783.918 grad(E)=34.915 E(BOND)=3275.010 E(ANGL)=3423.209 | | E(DIHE)=4448.372 E(IMPR)=442.568 E(VDW )=154.158 E(ELEC)=-23677.016 | | E(HARM)=0.000 E(CDIH)=18.456 E(NCS )=0.000 E(NOE )=131.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944795 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1058.882 E(kin)=10776.048 temperature=497.067 | | Etotal =-11834.930 grad(E)=35.727 E(BOND)=3491.623 E(ANGL)=3219.384 | | E(DIHE)=4166.440 E(IMPR)=369.381 E(VDW )=266.909 E(ELEC)=-23505.741 | | E(HARM)=0.000 E(CDIH)=28.366 E(NCS )=0.000 E(NOE )=128.707 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-981.791 E(kin)=10862.839 temperature=501.071 | | Etotal =-11844.630 grad(E)=35.562 E(BOND)=3412.766 E(ANGL)=3298.357 | | E(DIHE)=4251.595 E(IMPR)=397.968 E(VDW )=223.493 E(ELEC)=-23574.214 | | E(HARM)=0.000 E(CDIH)=28.363 E(NCS )=0.000 E(NOE )=117.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.855 E(kin)=62.869 temperature=2.900 | | Etotal =85.225 grad(E)=0.276 E(BOND)=66.432 E(ANGL)=56.099 | | E(DIHE)=67.006 E(IMPR)=16.533 E(VDW )=34.390 E(ELEC)=69.263 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=10.066 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 945016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1140.495 E(kin)=10793.237 temperature=497.860 | | Etotal =-11933.733 grad(E)=35.407 E(BOND)=3404.385 E(ANGL)=3315.455 | | E(DIHE)=4128.490 E(IMPR)=346.268 E(VDW )=262.032 E(ELEC)=-23541.374 | | E(HARM)=0.000 E(CDIH)=29.992 E(NCS )=0.000 E(NOE )=121.020 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1114.110 E(kin)=10848.774 temperature=500.422 | | Etotal =-11962.884 grad(E)=35.489 E(BOND)=3408.104 E(ANGL)=3288.605 | | E(DIHE)=4153.600 E(IMPR)=368.684 E(VDW )=305.714 E(ELEC)=-23653.339 | | E(HARM)=0.000 E(CDIH)=30.659 E(NCS )=0.000 E(NOE )=135.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.057 E(kin)=48.354 temperature=2.230 | | Etotal =58.790 grad(E)=0.209 E(BOND)=50.373 E(ANGL)=38.291 | | E(DIHE)=14.216 E(IMPR)=11.992 E(VDW )=37.892 E(ELEC)=70.719 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=7.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1047.950 E(kin)=10855.807 temperature=500.746 | | Etotal =-11903.757 grad(E)=35.525 E(BOND)=3410.435 E(ANGL)=3293.481 | | E(DIHE)=4202.597 E(IMPR)=383.326 E(VDW )=264.604 E(ELEC)=-23613.776 | | E(HARM)=0.000 E(CDIH)=29.511 E(NCS )=0.000 E(NOE )=126.066 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=87.361 E(kin)=56.522 temperature=2.607 | | Etotal =94.106 grad(E)=0.247 E(BOND)=58.998 E(ANGL)=48.274 | | E(DIHE)=68.896 E(IMPR)=20.566 E(VDW )=54.766 E(ELEC)=80.402 | | E(HARM)=0.000 E(CDIH)=5.346 E(NCS )=0.000 E(NOE )=12.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1019.908 E(kin)=10823.840 temperature=499.272 | | Etotal =-11843.748 grad(E)=35.712 E(BOND)=3480.511 E(ANGL)=3281.031 | | E(DIHE)=4166.099 E(IMPR)=397.453 E(VDW )=294.989 E(ELEC)=-23618.524 | | E(HARM)=0.000 E(CDIH)=24.239 E(NCS )=0.000 E(NOE )=130.452 | | 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)=-1080.285 E(kin)=10826.819 temperature=499.409 | | Etotal =-11907.105 grad(E)=35.506 E(BOND)=3410.554 E(ANGL)=3284.629 | | E(DIHE)=4158.586 E(IMPR)=379.490 E(VDW )=344.117 E(ELEC)=-23640.958 | | E(HARM)=0.000 E(CDIH)=29.479 E(NCS )=0.000 E(NOE )=126.999 | | 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)=32.161 E(kin)=61.223 temperature=2.824 | | Etotal =66.393 grad(E)=0.232 E(BOND)=58.672 E(ANGL)=53.535 | | E(DIHE)=23.793 E(IMPR)=13.000 E(VDW )=53.157 E(ELEC)=72.316 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=5.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1058.729 E(kin)=10846.144 temperature=500.300 | | Etotal =-11904.873 grad(E)=35.519 E(BOND)=3410.474 E(ANGL)=3290.531 | | E(DIHE)=4187.927 E(IMPR)=382.047 E(VDW )=291.108 E(ELEC)=-23622.837 | | E(HARM)=0.000 E(CDIH)=29.500 E(NCS )=0.000 E(NOE )=126.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=75.267 E(kin)=59.716 temperature=2.755 | | Etotal =85.882 grad(E)=0.243 E(BOND)=58.889 E(ANGL)=50.263 | | E(DIHE)=61.511 E(IMPR)=18.482 E(VDW )=65.927 E(ELEC)=78.848 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=10.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1011.598 E(kin)=10825.106 temperature=499.330 | | Etotal =-11836.704 grad(E)=35.649 E(BOND)=3389.140 E(ANGL)=3327.303 | | E(DIHE)=4155.392 E(IMPR)=366.007 E(VDW )=101.874 E(ELEC)=-23326.234 | | E(HARM)=0.000 E(CDIH)=27.532 E(NCS )=0.000 E(NOE )=122.282 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1100.669 E(kin)=10838.930 temperature=499.968 | | Etotal =-11939.599 grad(E)=35.414 E(BOND)=3392.158 E(ANGL)=3263.287 | | E(DIHE)=4151.879 E(IMPR)=375.471 E(VDW )=156.950 E(ELEC)=-23432.174 | | E(HARM)=0.000 E(CDIH)=28.093 E(NCS )=0.000 E(NOE )=124.736 | | 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)=36.955 E(kin)=79.611 temperature=3.672 | | Etotal =83.831 grad(E)=0.306 E(BOND)=67.361 E(ANGL)=51.914 | | E(DIHE)=11.278 E(IMPR)=12.464 E(VDW )=77.860 E(ELEC)=102.048 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=10.723 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1069.214 E(kin)=10844.341 temperature=500.217 | | Etotal =-11913.554 grad(E)=35.493 E(BOND)=3405.895 E(ANGL)=3283.720 | | E(DIHE)=4178.915 E(IMPR)=380.403 E(VDW )=257.569 E(ELEC)=-23575.171 | | E(HARM)=0.000 E(CDIH)=29.148 E(NCS )=0.000 E(NOE )=125.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=70.143 E(kin)=65.336 temperature=3.014 | | Etotal =86.688 grad(E)=0.264 E(BOND)=61.630 E(ANGL)=52.036 | | E(DIHE)=55.796 E(IMPR)=17.411 E(VDW )=90.278 E(ELEC)=118.669 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=10.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : -0.02699 0.06359 0.02132 ang. mom. [amu A/ps] : -94132.74349 182592.20358-177564.71006 kin. ener. [Kcal/mol] : 2.27138 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-1297.408 E(kin)=10363.318 temperature=478.029 | | Etotal =-11660.726 grad(E)=35.121 E(BOND)=3318.530 E(ANGL)=3427.489 | | E(DIHE)=4155.392 E(IMPR)=512.410 E(VDW )=101.874 E(ELEC)=-23326.234 | | E(HARM)=0.000 E(CDIH)=27.532 E(NCS )=0.000 E(NOE )=122.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1852.398 E(kin)=10282.592 temperature=474.305 | | Etotal =-12134.990 grad(E)=34.590 E(BOND)=3307.117 E(ANGL)=3144.439 | | E(DIHE)=4142.082 E(IMPR)=415.210 E(VDW )=240.206 E(ELEC)=-23520.761 | | E(HARM)=0.000 E(CDIH)=17.176 E(NCS )=0.000 E(NOE )=119.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1648.247 E(kin)=10363.185 temperature=478.023 | | Etotal =-12011.432 grad(E)=35.115 E(BOND)=3327.727 E(ANGL)=3183.579 | | E(DIHE)=4159.007 E(IMPR)=442.117 E(VDW )=137.732 E(ELEC)=-23417.229 | | E(HARM)=0.000 E(CDIH)=26.992 E(NCS )=0.000 E(NOE )=128.643 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.843 E(kin)=81.796 temperature=3.773 | | Etotal =166.970 grad(E)=0.394 E(BOND)=64.131 E(ANGL)=71.542 | | E(DIHE)=17.267 E(IMPR)=23.597 E(VDW )=54.405 E(ELEC)=84.439 | | E(HARM)=0.000 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=7.896 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 946487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2069.018 E(kin)=10361.779 temperature=477.958 | | Etotal =-12430.796 grad(E)=34.631 E(BOND)=3241.353 E(ANGL)=3121.333 | | E(DIHE)=4121.218 E(IMPR)=407.924 E(VDW )=218.545 E(ELEC)=-23710.726 | | E(HARM)=0.000 E(CDIH)=23.550 E(NCS )=0.000 E(NOE )=146.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1939.430 E(kin)=10327.606 temperature=476.382 | | Etotal =-12267.037 grad(E)=34.849 E(BOND)=3296.027 E(ANGL)=3134.203 | | E(DIHE)=4146.395 E(IMPR)=411.498 E(VDW )=189.926 E(ELEC)=-23603.649 | | E(HARM)=0.000 E(CDIH)=27.042 E(NCS )=0.000 E(NOE )=131.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.896 E(kin)=57.986 temperature=2.675 | | Etotal =98.310 grad(E)=0.222 E(BOND)=50.396 E(ANGL)=45.175 | | E(DIHE)=14.722 E(IMPR)=9.357 E(VDW )=24.225 E(ELEC)=56.992 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=13.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1793.838 E(kin)=10345.396 temperature=477.202 | | Etotal =-12139.234 grad(E)=34.982 E(BOND)=3311.877 E(ANGL)=3158.891 | | E(DIHE)=4152.701 E(IMPR)=426.808 E(VDW )=163.829 E(ELEC)=-23510.439 | | E(HARM)=0.000 E(CDIH)=27.017 E(NCS )=0.000 E(NOE )=130.082 | | 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 100 steps ----------------------- | E(kin)+E(total)=202.805 E(kin)=73.095 temperature=3.372 | | Etotal =187.364 grad(E)=0.347 E(BOND)=59.812 E(ANGL)=64.723 | | E(DIHE)=17.240 E(IMPR)=23.592 E(VDW )=49.542 E(ELEC)=117.801 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=10.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2281.431 E(kin)=10268.069 temperature=473.636 | | Etotal =-12549.500 grad(E)=34.596 E(BOND)=3300.090 E(ANGL)=3057.612 | | E(DIHE)=4126.058 E(IMPR)=407.457 E(VDW )=352.487 E(ELEC)=-23943.671 | | E(HARM)=0.000 E(CDIH)=29.821 E(NCS )=0.000 E(NOE )=120.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2207.849 E(kin)=10322.067 temperature=476.126 | | Etotal =-12529.915 grad(E)=34.593 E(BOND)=3271.362 E(ANGL)=3121.945 | | E(DIHE)=4132.134 E(IMPR)=410.662 E(VDW )=235.883 E(ELEC)=-23858.794 | | E(HARM)=0.000 E(CDIH)=25.066 E(NCS )=0.000 E(NOE )=131.827 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.426 E(kin)=49.231 temperature=2.271 | | Etotal =72.788 grad(E)=0.208 E(BOND)=48.277 E(ANGL)=40.006 | | E(DIHE)=8.805 E(IMPR)=8.887 E(VDW )=46.976 E(ELEC)=68.941 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=9.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1931.842 E(kin)=10337.619 temperature=476.844 | | Etotal =-12269.461 grad(E)=34.852 E(BOND)=3298.372 E(ANGL)=3146.576 | | E(DIHE)=4145.845 E(IMPR)=421.426 E(VDW )=187.847 E(ELEC)=-23626.557 | | E(HARM)=0.000 E(CDIH)=26.367 E(NCS )=0.000 E(NOE )=130.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=259.068 E(kin)=67.014 temperature=3.091 | | Etotal =243.080 grad(E)=0.358 E(BOND)=59.386 E(ANGL)=60.245 | | E(DIHE)=17.832 E(IMPR)=21.338 E(VDW )=59.377 E(ELEC)=194.429 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=10.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2277.739 E(kin)=10252.715 temperature=472.927 | | Etotal =-12530.454 grad(E)=34.517 E(BOND)=3313.859 E(ANGL)=3069.249 | | E(DIHE)=4184.432 E(IMPR)=439.036 E(VDW )=315.138 E(ELEC)=-23986.574 | | E(HARM)=0.000 E(CDIH)=24.410 E(NCS )=0.000 E(NOE )=109.996 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2294.115 E(kin)=10297.064 temperature=474.973 | | Etotal =-12591.179 grad(E)=34.495 E(BOND)=3265.698 E(ANGL)=3077.886 | | E(DIHE)=4145.374 E(IMPR)=425.229 E(VDW )=323.744 E(ELEC)=-23978.926 | | E(HARM)=0.000 E(CDIH)=25.888 E(NCS )=0.000 E(NOE )=123.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.863 E(kin)=44.376 temperature=2.047 | | Etotal =45.130 grad(E)=0.154 E(BOND)=51.156 E(ANGL)=35.731 | | E(DIHE)=23.862 E(IMPR)=8.836 E(VDW )=33.765 E(ELEC)=39.618 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=11.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2022.410 E(kin)=10327.481 temperature=476.376 | | Etotal =-12349.891 grad(E)=34.763 E(BOND)=3290.204 E(ANGL)=3129.403 | | E(DIHE)=4145.728 E(IMPR)=422.377 E(VDW )=221.821 E(ELEC)=-23714.650 | | E(HARM)=0.000 E(CDIH)=26.247 E(NCS )=0.000 E(NOE )=128.980 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=273.891 E(kin)=64.566 temperature=2.978 | | Etotal =253.440 grad(E)=0.355 E(BOND)=59.156 E(ANGL)=62.658 | | E(DIHE)=19.516 E(IMPR)=19.071 E(VDW )=79.950 E(ELEC)=228.090 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=11.252 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.00532 -0.01477 -0.03533 ang. mom. [amu A/ps] : 1495.04189 193627.37151 346523.09982 kin. ener. [Kcal/mol] : 0.64962 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-2618.003 E(kin)=9719.173 temperature=448.317 | | Etotal =-12337.176 grad(E)=34.036 E(BOND)=3242.315 E(ANGL)=3158.456 | | E(DIHE)=4184.432 E(IMPR)=614.650 E(VDW )=315.138 E(ELEC)=-23986.574 | | E(HARM)=0.000 E(CDIH)=24.410 E(NCS )=0.000 E(NOE )=109.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3135.896 E(kin)=9843.275 temperature=454.041 | | Etotal =-12979.171 grad(E)=33.404 E(BOND)=3094.095 E(ANGL)=3021.294 | | E(DIHE)=4118.961 E(IMPR)=449.270 E(VDW )=254.336 E(ELEC)=-24068.527 | | E(HARM)=0.000 E(CDIH)=21.497 E(NCS )=0.000 E(NOE )=129.903 | | 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)=-2933.021 E(kin)=9821.538 temperature=453.038 | | Etotal =-12754.559 grad(E)=34.026 E(BOND)=3192.664 E(ANGL)=3011.960 | | E(DIHE)=4154.238 E(IMPR)=501.278 E(VDW )=244.351 E(ELEC)=-24013.363 | | E(HARM)=0.000 E(CDIH)=22.486 E(NCS )=0.000 E(NOE )=131.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=199.873 E(kin)=71.702 temperature=3.307 | | Etotal =187.649 grad(E)=0.361 E(BOND)=46.668 E(ANGL)=62.584 | | E(DIHE)=20.376 E(IMPR)=34.012 E(VDW )=46.961 E(ELEC)=48.247 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=6.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3290.706 E(kin)=9828.697 temperature=453.369 | | Etotal =-13119.403 grad(E)=33.299 E(BOND)=3056.022 E(ANGL)=3007.332 | | E(DIHE)=4131.697 E(IMPR)=460.278 E(VDW )=296.119 E(ELEC)=-24223.918 | | E(HARM)=0.000 E(CDIH)=26.015 E(NCS )=0.000 E(NOE )=127.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3233.165 E(kin)=9774.632 temperature=450.875 | | Etotal =-13007.796 grad(E)=33.780 E(BOND)=3162.273 E(ANGL)=2994.980 | | E(DIHE)=4143.119 E(IMPR)=456.981 E(VDW )=211.801 E(ELEC)=-24129.912 | | E(HARM)=0.000 E(CDIH)=25.084 E(NCS )=0.000 E(NOE )=127.878 | | 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)=35.778 E(kin)=59.281 temperature=2.734 | | Etotal =64.235 grad(E)=0.341 E(BOND)=56.831 E(ANGL)=35.951 | | E(DIHE)=14.054 E(IMPR)=16.342 E(VDW )=57.739 E(ELEC)=78.190 | | E(HARM)=0.000 E(CDIH)=5.465 E(NCS )=0.000 E(NOE )=11.813 | | E(COUP)=0.000 E(CARB)=0.000 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)=-3083.093 E(kin)=9798.085 temperature=451.957 | | Etotal =-12881.178 grad(E)=33.903 E(BOND)=3177.468 E(ANGL)=3003.470 | | E(DIHE)=4148.679 E(IMPR)=479.129 E(VDW )=228.076 E(ELEC)=-24071.637 | | E(HARM)=0.000 E(CDIH)=23.785 E(NCS )=0.000 E(NOE )=129.853 | | 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 100 steps ----------------------- | E(kin)+E(total)=207.693 E(kin)=69.841 temperature=3.222 | | Etotal =188.948 grad(E)=0.372 E(BOND)=54.173 E(ANGL)=51.737 | | E(DIHE)=18.365 E(IMPR)=34.677 E(VDW )=55.086 E(ELEC)=87.273 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=9.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3320.642 E(kin)=9752.508 temperature=449.854 | | Etotal =-13073.150 grad(E)=33.662 E(BOND)=3067.870 E(ANGL)=3016.288 | | E(DIHE)=4126.016 E(IMPR)=474.763 E(VDW )=259.526 E(ELEC)=-24162.468 | | E(HARM)=0.000 E(CDIH)=32.565 E(NCS )=0.000 E(NOE )=112.289 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3256.454 E(kin)=9758.270 temperature=450.120 | | Etotal =-13014.724 grad(E)=33.727 E(BOND)=3146.190 E(ANGL)=2975.856 | | E(DIHE)=4136.577 E(IMPR)=473.888 E(VDW )=233.366 E(ELEC)=-24135.120 | | E(HARM)=0.000 E(CDIH)=27.806 E(NCS )=0.000 E(NOE )=126.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.363 E(kin)=45.675 temperature=2.107 | | Etotal =53.720 grad(E)=0.241 E(BOND)=42.561 E(ANGL)=34.575 | | E(DIHE)=12.567 E(IMPR)=8.628 E(VDW )=24.447 E(ELEC)=38.387 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=5.709 | | 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)=-3140.880 E(kin)=9784.813 temperature=451.344 | | Etotal =-12925.693 grad(E)=33.844 E(BOND)=3167.042 E(ANGL)=2994.265 | | E(DIHE)=4144.645 E(IMPR)=477.382 E(VDW )=229.839 E(ELEC)=-24092.798 | | E(HARM)=0.000 E(CDIH)=25.125 E(NCS )=0.000 E(NOE )=128.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.814 E(kin)=65.570 temperature=3.025 | | Etotal =169.488 grad(E)=0.344 E(BOND)=52.704 E(ANGL)=48.501 | | E(DIHE)=17.608 E(IMPR)=28.855 E(VDW )=47.206 E(ELEC)=80.402 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=8.836 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 944441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3325.299 E(kin)=9755.417 temperature=449.988 | | Etotal =-13080.716 grad(E)=33.729 E(BOND)=3070.647 E(ANGL)=3065.003 | | E(DIHE)=4126.897 E(IMPR)=458.675 E(VDW )=369.541 E(ELEC)=-24306.809 | | E(HARM)=0.000 E(CDIH)=30.340 E(NCS )=0.000 E(NOE )=104.990 | | 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)=-3398.480 E(kin)=9756.798 temperature=450.052 | | Etotal =-13155.278 grad(E)=33.615 E(BOND)=3119.758 E(ANGL)=2955.705 | | E(DIHE)=4139.773 E(IMPR)=475.066 E(VDW )=251.769 E(ELEC)=-24238.429 | | E(HARM)=0.000 E(CDIH)=24.253 E(NCS )=0.000 E(NOE )=116.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.973 E(kin)=58.633 temperature=2.705 | | Etotal =73.346 grad(E)=0.197 E(BOND)=44.090 E(ANGL)=64.259 | | E(DIHE)=10.338 E(IMPR)=10.587 E(VDW )=53.019 E(ELEC)=45.245 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=11.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3205.280 E(kin)=9777.809 temperature=451.021 | | Etotal =-12983.089 grad(E)=33.787 E(BOND)=3155.221 E(ANGL)=2984.625 | | E(DIHE)=4143.427 E(IMPR)=476.803 E(VDW )=235.322 E(ELEC)=-24129.206 | | E(HARM)=0.000 E(CDIH)=24.907 E(NCS )=0.000 E(NOE )=125.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.704 E(kin)=65.048 temperature=3.000 | | Etotal =181.032 grad(E)=0.329 E(BOND)=54.667 E(ANGL)=55.456 | | E(DIHE)=16.239 E(IMPR)=25.563 E(VDW )=49.641 E(ELEC)=96.627 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=10.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : -0.01160 -0.00198 -0.01312 ang. mom. [amu A/ps] : 140734.73280 42335.48862-118431.45606 kin. ener. [Kcal/mol] : 0.13496 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-3599.010 E(kin)=9270.525 temperature=427.622 | | Etotal =-12869.535 grad(E)=33.361 E(BOND)=3004.459 E(ANGL)=3158.902 | | E(DIHE)=4126.897 E(IMPR)=642.145 E(VDW )=369.541 E(ELEC)=-24306.809 | | E(HARM)=0.000 E(CDIH)=30.340 E(NCS )=0.000 E(NOE )=104.990 | | 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 944969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4299.879 E(kin)=9198.618 temperature=424.305 | | Etotal =-13498.497 grad(E)=33.142 E(BOND)=2994.559 E(ANGL)=2933.541 | | E(DIHE)=4127.417 E(IMPR)=534.109 E(VDW )=154.971 E(ELEC)=-24385.658 | | E(HARM)=0.000 E(CDIH)=28.730 E(NCS )=0.000 E(NOE )=113.835 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4054.370 E(kin)=9299.497 temperature=428.958 | | Etotal =-13353.867 grad(E)=32.815 E(BOND)=3035.249 E(ANGL)=2876.597 | | E(DIHE)=4138.768 E(IMPR)=554.181 E(VDW )=293.040 E(ELEC)=-24388.696 | | E(HARM)=0.000 E(CDIH)=24.245 E(NCS )=0.000 E(NOE )=112.749 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.329 E(kin)=75.120 temperature=3.465 | | Etotal =185.165 grad(E)=0.354 E(BOND)=43.963 E(ANGL)=89.959 | | E(DIHE)=8.861 E(IMPR)=25.098 E(VDW )=61.030 E(ELEC)=43.235 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=7.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4499.111 E(kin)=9276.715 temperature=427.907 | | Etotal =-13775.826 grad(E)=32.384 E(BOND)=2955.204 E(ANGL)=2852.076 | | E(DIHE)=4112.118 E(IMPR)=515.063 E(VDW )=321.237 E(ELEC)=-24679.959 | | E(HARM)=0.000 E(CDIH)=25.402 E(NCS )=0.000 E(NOE )=123.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4389.235 E(kin)=9238.553 temperature=426.147 | | Etotal =-13627.787 grad(E)=32.573 E(BOND)=3000.412 E(ANGL)=2833.349 | | E(DIHE)=4126.449 E(IMPR)=511.423 E(VDW )=279.187 E(ELEC)=-24530.227 | | E(HARM)=0.000 E(CDIH)=22.490 E(NCS )=0.000 E(NOE )=129.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.573 E(kin)=57.324 temperature=2.644 | | Etotal =75.320 grad(E)=0.265 E(BOND)=38.818 E(ANGL)=42.268 | | E(DIHE)=8.209 E(IMPR)=14.816 E(VDW )=47.331 E(ELEC)=76.013 | | E(HARM)=0.000 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=10.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4221.802 E(kin)=9269.025 temperature=427.553 | | Etotal =-13490.827 grad(E)=32.694 E(BOND)=3017.830 E(ANGL)=2854.973 | | E(DIHE)=4132.609 E(IMPR)=532.802 E(VDW )=286.113 E(ELEC)=-24459.461 | | E(HARM)=0.000 E(CDIH)=23.367 E(NCS )=0.000 E(NOE )=120.940 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.634 E(kin)=73.437 temperature=3.387 | | Etotal =196.819 grad(E)=0.335 E(BOND)=44.980 E(ANGL)=73.534 | | E(DIHE)=10.531 E(IMPR)=29.694 E(VDW )=55.049 E(ELEC)=93.975 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=12.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4752.109 E(kin)=9305.923 temperature=429.255 | | Etotal =-14058.032 grad(E)=31.926 E(BOND)=2919.237 E(ANGL)=2766.903 | | E(DIHE)=4133.460 E(IMPR)=495.497 E(VDW )=358.316 E(ELEC)=-24871.515 | | E(HARM)=0.000 E(CDIH)=23.671 E(NCS )=0.000 E(NOE )=116.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4548.315 E(kin)=9244.198 temperature=426.407 | | Etotal =-13792.513 grad(E)=32.435 E(BOND)=2986.551 E(ANGL)=2819.592 | | E(DIHE)=4139.469 E(IMPR)=502.206 E(VDW )=346.322 E(ELEC)=-24728.267 | | E(HARM)=0.000 E(CDIH)=22.305 E(NCS )=0.000 E(NOE )=119.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.874 E(kin)=64.294 temperature=2.966 | | Etotal =126.127 grad(E)=0.226 E(BOND)=40.885 E(ANGL)=52.760 | | E(DIHE)=17.497 E(IMPR)=12.446 E(VDW )=20.393 E(ELEC)=66.396 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=4.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4330.640 E(kin)=9260.749 temperature=427.171 | | Etotal =-13591.389 grad(E)=32.608 E(BOND)=3007.404 E(ANGL)=2843.179 | | E(DIHE)=4134.896 E(IMPR)=522.603 E(VDW )=306.183 E(ELEC)=-24549.063 | | E(HARM)=0.000 E(CDIH)=23.013 E(NCS )=0.000 E(NOE )=120.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=247.712 E(kin)=71.486 temperature=3.297 | | Etotal =226.612 grad(E)=0.327 E(BOND)=46.080 E(ANGL)=69.360 | | E(DIHE)=13.654 E(IMPR)=29.112 E(VDW )=54.447 E(ELEC)=153.016 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=10.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4688.955 E(kin)=9229.870 temperature=425.747 | | Etotal =-13918.826 grad(E)=32.210 E(BOND)=2966.914 E(ANGL)=2805.054 | | E(DIHE)=4116.403 E(IMPR)=480.491 E(VDW )=483.137 E(ELEC)=-24901.835 | | E(HARM)=0.000 E(CDIH)=25.348 E(NCS )=0.000 E(NOE )=105.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4726.464 E(kin)=9205.362 temperature=424.616 | | Etotal =-13931.826 grad(E)=32.215 E(BOND)=2961.413 E(ANGL)=2752.462 | | E(DIHE)=4137.526 E(IMPR)=486.684 E(VDW )=381.719 E(ELEC)=-24791.517 | | E(HARM)=0.000 E(CDIH)=21.293 E(NCS )=0.000 E(NOE )=118.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.749 E(kin)=43.989 temperature=2.029 | | Etotal =65.504 grad(E)=0.154 E(BOND)=32.189 E(ANGL)=47.718 | | E(DIHE)=9.115 E(IMPR)=14.906 E(VDW )=33.109 E(ELEC)=71.465 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=11.720 | | 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)=-4429.596 E(kin)=9246.903 temperature=426.532 | | Etotal =-13676.498 grad(E)=32.510 E(BOND)=2995.906 E(ANGL)=2820.500 | | E(DIHE)=4135.553 E(IMPR)=513.623 E(VDW )=325.067 E(ELEC)=-24609.677 | | E(HARM)=0.000 E(CDIH)=22.583 E(NCS )=0.000 E(NOE )=119.945 | | 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 200 steps ----------------------- | E(kin)+E(total)=275.850 E(kin)=69.940 temperature=3.226 | | Etotal =247.625 grad(E)=0.339 E(BOND)=47.415 E(ANGL)=75.634 | | E(DIHE)=12.724 E(IMPR)=30.546 E(VDW )=59.726 E(ELEC)=172.799 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=10.868 | | 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] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.05993 0.02293 -0.00834 ang. mom. [amu A/ps] : -44256.76621-376142.52012-275826.20854 kin. ener. [Kcal/mol] : 1.81961 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-5058.085 E(kin)=8644.824 temperature=398.760 | | Etotal =-13702.908 grad(E)=31.924 E(BOND)=2905.332 E(ANGL)=2890.356 | | E(DIHE)=4116.403 E(IMPR)=672.688 E(VDW )=483.137 E(ELEC)=-24901.835 | | E(HARM)=0.000 E(CDIH)=25.348 E(NCS )=0.000 E(NOE )=105.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 951518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5580.706 E(kin)=8687.549 temperature=400.731 | | Etotal =-14268.254 grad(E)=31.521 E(BOND)=2880.895 E(ANGL)=2674.256 | | E(DIHE)=4119.097 E(IMPR)=545.676 E(VDW )=364.371 E(ELEC)=-25014.247 | | E(HARM)=0.000 E(CDIH)=24.652 E(NCS )=0.000 E(NOE )=137.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5416.519 E(kin)=8737.389 temperature=403.030 | | Etotal =-14153.908 grad(E)=31.533 E(BOND)=2907.493 E(ANGL)=2679.434 | | E(DIHE)=4128.283 E(IMPR)=567.547 E(VDW )=387.538 E(ELEC)=-24966.815 | | E(HARM)=0.000 E(CDIH)=21.805 E(NCS )=0.000 E(NOE )=120.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=173.110 E(kin)=78.963 temperature=3.642 | | Etotal =144.607 grad(E)=0.276 E(BOND)=48.314 E(ANGL)=58.276 | | E(DIHE)=7.207 E(IMPR)=31.146 E(VDW )=37.820 E(ELEC)=33.725 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=10.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 952894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5700.446 E(kin)=8708.608 temperature=401.702 | | Etotal =-14409.055 grad(E)=31.157 E(BOND)=2855.916 E(ANGL)=2655.816 | | E(DIHE)=4108.766 E(IMPR)=529.221 E(VDW )=400.542 E(ELEC)=-25103.237 | | E(HARM)=0.000 E(CDIH)=16.050 E(NCS )=0.000 E(NOE )=127.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5653.855 E(kin)=8685.687 temperature=400.645 | | Etotal =-14339.542 grad(E)=31.295 E(BOND)=2878.135 E(ANGL)=2664.005 | | E(DIHE)=4121.858 E(IMPR)=519.353 E(VDW )=350.456 E(ELEC)=-25011.797 | | E(HARM)=0.000 E(CDIH)=20.742 E(NCS )=0.000 E(NOE )=117.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.908 E(kin)=48.360 temperature=2.231 | | Etotal =51.404 grad(E)=0.186 E(BOND)=39.927 E(ANGL)=41.482 | | E(DIHE)=10.463 E(IMPR)=13.455 E(VDW )=28.505 E(ELEC)=29.765 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=6.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5535.187 E(kin)=8711.538 temperature=401.837 | | Etotal =-14246.725 grad(E)=31.414 E(BOND)=2892.814 E(ANGL)=2671.720 | | E(DIHE)=4125.071 E(IMPR)=543.450 E(VDW )=368.997 E(ELEC)=-24989.306 | | E(HARM)=0.000 E(CDIH)=21.273 E(NCS )=0.000 E(NOE )=119.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.881 E(kin)=70.393 temperature=3.247 | | Etotal =142.800 grad(E)=0.264 E(BOND)=46.687 E(ANGL)=51.165 | | E(DIHE)=9.541 E(IMPR)=34.003 E(VDW )=38.278 E(ELEC)=38.955 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=8.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5705.092 E(kin)=8704.170 temperature=401.498 | | Etotal =-14409.262 grad(E)=31.260 E(BOND)=2833.986 E(ANGL)=2653.307 | | E(DIHE)=4138.039 E(IMPR)=511.391 E(VDW )=299.089 E(ELEC)=-24979.929 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=123.262 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5679.722 E(kin)=8673.902 temperature=400.101 | | Etotal =-14353.624 grad(E)=31.280 E(BOND)=2870.974 E(ANGL)=2646.336 | | E(DIHE)=4127.085 E(IMPR)=520.397 E(VDW )=395.448 E(ELEC)=-25060.291 | | E(HARM)=0.000 E(CDIH)=21.943 E(NCS )=0.000 E(NOE )=124.485 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.470 E(kin)=48.283 temperature=2.227 | | Etotal =50.957 grad(E)=0.220 E(BOND)=42.492 E(ANGL)=40.378 | | E(DIHE)=10.413 E(IMPR)=13.516 E(VDW )=51.893 E(ELEC)=67.661 | | E(HARM)=0.000 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=14.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5583.365 E(kin)=8698.993 temperature=401.259 | | Etotal =-14282.358 grad(E)=31.369 E(BOND)=2885.534 E(ANGL)=2663.258 | | E(DIHE)=4125.742 E(IMPR)=535.765 E(VDW )=377.814 E(ELEC)=-25012.968 | | E(HARM)=0.000 E(CDIH)=21.496 E(NCS )=0.000 E(NOE )=120.999 | | 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 150 steps ----------------------- | E(kin)+E(total)=156.410 E(kin)=66.297 temperature=3.058 | | Etotal =130.382 grad(E)=0.258 E(BOND)=46.486 E(ANGL)=49.314 | | E(DIHE)=9.886 E(IMPR)=30.819 E(VDW )=45.055 E(ELEC)=60.477 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=11.272 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 956681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5865.819 E(kin)=8703.479 temperature=401.466 | | Etotal =-14569.298 grad(E)=31.040 E(BOND)=2778.652 E(ANGL)=2693.605 | | E(DIHE)=4120.803 E(IMPR)=526.917 E(VDW )=370.933 E(ELEC)=-25175.972 | | E(HARM)=0.000 E(CDIH)=15.078 E(NCS )=0.000 E(NOE )=100.686 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5797.635 E(kin)=8690.553 temperature=400.869 | | Etotal =-14488.188 grad(E)=31.137 E(BOND)=2847.414 E(ANGL)=2621.166 | | E(DIHE)=4119.737 E(IMPR)=520.594 E(VDW )=347.726 E(ELEC)=-25074.049 | | E(HARM)=0.000 E(CDIH)=20.003 E(NCS )=0.000 E(NOE )=109.220 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.425 E(kin)=35.279 temperature=1.627 | | Etotal =56.239 grad(E)=0.146 E(BOND)=36.207 E(ANGL)=32.364 | | E(DIHE)=8.850 E(IMPR)=16.955 E(VDW )=23.028 E(ELEC)=42.801 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=7.997 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5636.933 E(kin)=8696.883 temperature=401.161 | | Etotal =-14333.816 grad(E)=31.311 E(BOND)=2876.004 E(ANGL)=2652.735 | | E(DIHE)=4124.241 E(IMPR)=531.973 E(VDW )=370.292 E(ELEC)=-25028.238 | | E(HARM)=0.000 E(CDIH)=21.123 E(NCS )=0.000 E(NOE )=118.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.960 E(kin)=60.175 temperature=2.776 | | Etotal =146.574 grad(E)=0.256 E(BOND)=47.127 E(ANGL)=49.173 | | E(DIHE)=9.982 E(IMPR)=28.764 E(VDW )=42.717 E(ELEC)=62.455 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=11.718 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.00718 0.00238 -0.01626 ang. mom. [amu A/ps] :-233079.53312 -38750.77639 458624.59970 kin. ener. [Kcal/mol] : 0.13970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-6216.686 E(kin)=8114.692 temperature=374.307 | | Etotal =-14331.379 grad(E)=30.869 E(BOND)=2723.834 E(ANGL)=2775.574 | | E(DIHE)=4120.803 E(IMPR)=737.685 E(VDW )=370.933 E(ELEC)=-25175.972 | | E(HARM)=0.000 E(CDIH)=15.078 E(NCS )=0.000 E(NOE )=100.686 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 959149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6756.421 E(kin)=8212.396 temperature=378.813 | | Etotal =-14968.817 grad(E)=30.069 E(BOND)=2679.806 E(ANGL)=2458.637 | | E(DIHE)=4142.068 E(IMPR)=540.320 E(VDW )=398.955 E(ELEC)=-25318.861 | | E(HARM)=0.000 E(CDIH)=16.909 E(NCS )=0.000 E(NOE )=113.349 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6543.160 E(kin)=8197.693 temperature=378.135 | | Etotal =-14740.853 grad(E)=30.505 E(BOND)=2745.685 E(ANGL)=2508.968 | | E(DIHE)=4123.561 E(IMPR)=576.615 E(VDW )=365.426 E(ELEC)=-25198.570 | | E(HARM)=0.000 E(CDIH)=19.426 E(NCS )=0.000 E(NOE )=118.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.107 E(kin)=55.877 temperature=2.577 | | Etotal =164.621 grad(E)=0.263 E(BOND)=52.400 E(ANGL)=63.288 | | E(DIHE)=13.427 E(IMPR)=51.341 E(VDW )=33.301 E(ELEC)=40.066 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=10.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6956.699 E(kin)=8161.625 temperature=376.472 | | Etotal =-15118.324 grad(E)=30.182 E(BOND)=2748.831 E(ANGL)=2515.027 | | E(DIHE)=4133.365 E(IMPR)=507.097 E(VDW )=604.776 E(ELEC)=-25751.473 | | E(HARM)=0.000 E(CDIH)=11.325 E(NCS )=0.000 E(NOE )=112.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6859.871 E(kin)=8153.593 temperature=376.101 | | Etotal =-15013.464 grad(E)=30.240 E(BOND)=2715.494 E(ANGL)=2497.618 | | E(DIHE)=4137.479 E(IMPR)=528.604 E(VDW )=488.972 E(ELEC)=-25509.265 | | E(HARM)=0.000 E(CDIH)=17.272 E(NCS )=0.000 E(NOE )=110.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.153 E(kin)=40.632 temperature=1.874 | | Etotal =70.465 grad(E)=0.161 E(BOND)=48.072 E(ANGL)=31.365 | | E(DIHE)=6.414 E(IMPR)=21.600 E(VDW )=56.491 E(ELEC)=112.858 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=4.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6701.516 E(kin)=8175.643 temperature=377.118 | | Etotal =-14877.159 grad(E)=30.373 E(BOND)=2730.589 E(ANGL)=2503.293 | | E(DIHE)=4130.520 E(IMPR)=552.609 E(VDW )=427.199 E(ELEC)=-25353.918 | | E(HARM)=0.000 E(CDIH)=18.349 E(NCS )=0.000 E(NOE )=114.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.767 E(kin)=53.599 temperature=2.472 | | Etotal =186.042 grad(E)=0.255 E(BOND)=52.500 E(ANGL)=50.267 | | E(DIHE)=12.615 E(IMPR)=46.125 E(VDW )=77.240 E(ELEC)=176.929 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=9.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6910.647 E(kin)=8214.281 temperature=378.900 | | Etotal =-15124.928 grad(E)=29.836 E(BOND)=2683.973 E(ANGL)=2499.858 | | E(DIHE)=4106.606 E(IMPR)=527.332 E(VDW )=468.835 E(ELEC)=-25547.736 | | E(HARM)=0.000 E(CDIH)=17.901 E(NCS )=0.000 E(NOE )=118.301 | | 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)=-6939.490 E(kin)=8124.116 temperature=374.741 | | Etotal =-15063.606 grad(E)=30.155 E(BOND)=2721.640 E(ANGL)=2492.805 | | E(DIHE)=4129.545 E(IMPR)=518.856 E(VDW )=567.017 E(ELEC)=-25622.719 | | E(HARM)=0.000 E(CDIH)=17.574 E(NCS )=0.000 E(NOE )=111.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.006 E(kin)=53.840 temperature=2.483 | | Etotal =57.257 grad(E)=0.197 E(BOND)=36.739 E(ANGL)=33.207 | | E(DIHE)=14.423 E(IMPR)=10.369 E(VDW )=71.901 E(ELEC)=90.221 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=7.162 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6780.841 E(kin)=8158.467 temperature=376.326 | | Etotal =-14939.308 grad(E)=30.300 E(BOND)=2727.606 E(ANGL)=2499.797 | | E(DIHE)=4130.195 E(IMPR)=541.358 E(VDW )=473.805 E(ELEC)=-25443.518 | | E(HARM)=0.000 E(CDIH)=18.090 E(NCS )=0.000 E(NOE )=113.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.165 E(kin)=58.919 temperature=2.718 | | Etotal =178.584 grad(E)=0.259 E(BOND)=48.012 E(ANGL)=45.569 | | E(DIHE)=13.253 E(IMPR)=41.320 E(VDW )=100.224 E(ELEC)=199.095 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=8.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7174.972 E(kin)=8140.347 temperature=375.490 | | Etotal =-15315.319 grad(E)=29.758 E(BOND)=2718.501 E(ANGL)=2398.965 | | E(DIHE)=4091.248 E(IMPR)=500.635 E(VDW )=457.332 E(ELEC)=-25615.592 | | E(HARM)=0.000 E(CDIH)=18.743 E(NCS )=0.000 E(NOE )=114.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7035.035 E(kin)=8160.786 temperature=376.433 | | Etotal =-15195.821 grad(E)=30.133 E(BOND)=2699.369 E(ANGL)=2445.797 | | E(DIHE)=4117.635 E(IMPR)=507.537 E(VDW )=484.439 E(ELEC)=-25579.828 | | E(HARM)=0.000 E(CDIH)=19.384 E(NCS )=0.000 E(NOE )=109.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.170 E(kin)=47.595 temperature=2.195 | | Etotal =82.746 grad(E)=0.235 E(BOND)=42.800 E(ANGL)=46.342 | | E(DIHE)=15.203 E(IMPR)=11.713 E(VDW )=17.122 E(ELEC)=58.997 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=6.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6844.389 E(kin)=8159.047 temperature=376.353 | | Etotal =-15003.436 grad(E)=30.258 E(BOND)=2720.547 E(ANGL)=2486.297 | | E(DIHE)=4127.055 E(IMPR)=532.903 E(VDW )=476.463 E(ELEC)=-25477.595 | | E(HARM)=0.000 E(CDIH)=18.414 E(NCS )=0.000 E(NOE )=112.480 | | 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 200 steps ----------------------- | E(kin)+E(total)=210.964 E(kin)=56.311 temperature=2.597 | | Etotal =194.855 grad(E)=0.263 E(BOND)=48.336 E(ANGL)=51.391 | | E(DIHE)=14.802 E(IMPR)=39.106 E(VDW )=87.339 E(ELEC)=184.617 | | E(HARM)=0.000 E(CDIH)=3.989 E(NCS )=0.000 E(NOE )=8.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.00949 0.01919 0.01120 ang. mom. [amu A/ps] : 43425.38271 13609.77092 58102.99094 kin. ener. [Kcal/mol] : 0.25367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-7661.073 E(kin)=7434.108 temperature=342.913 | | Etotal =-15095.181 grad(E)=29.676 E(BOND)=2663.646 E(ANGL)=2473.703 | | E(DIHE)=4091.248 E(IMPR)=700.890 E(VDW )=457.332 E(ELEC)=-25615.592 | | E(HARM)=0.000 E(CDIH)=18.743 E(NCS )=0.000 E(NOE )=114.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8003.888 E(kin)=7634.543 temperature=352.159 | | Etotal =-15638.432 grad(E)=29.030 E(BOND)=2612.861 E(ANGL)=2321.068 | | E(DIHE)=4116.554 E(IMPR)=527.672 E(VDW )=415.038 E(ELEC)=-25769.302 | | E(HARM)=0.000 E(CDIH)=19.056 E(NCS )=0.000 E(NOE )=118.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7846.525 E(kin)=7633.302 temperature=352.102 | | Etotal =-15479.827 grad(E)=29.286 E(BOND)=2633.016 E(ANGL)=2362.726 | | E(DIHE)=4111.800 E(IMPR)=547.419 E(VDW )=440.838 E(ELEC)=-25704.000 | | E(HARM)=0.000 E(CDIH)=17.114 E(NCS )=0.000 E(NOE )=111.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.293 E(kin)=50.910 temperature=2.348 | | Etotal =136.083 grad(E)=0.164 E(BOND)=50.590 E(ANGL)=40.898 | | E(DIHE)=9.574 E(IMPR)=43.590 E(VDW )=13.800 E(ELEC)=68.972 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=8.771 | | 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 964589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8210.408 E(kin)=7556.804 temperature=348.573 | | Etotal =-15767.212 grad(E)=29.149 E(BOND)=2670.193 E(ANGL)=2325.083 | | E(DIHE)=4100.166 E(IMPR)=518.940 E(VDW )=661.362 E(ELEC)=-26174.050 | | E(HARM)=0.000 E(CDIH)=18.617 E(NCS )=0.000 E(NOE )=112.477 | | 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)=-8082.847 E(kin)=7611.927 temperature=351.116 | | Etotal =-15694.773 grad(E)=29.119 E(BOND)=2622.835 E(ANGL)=2323.728 | | E(DIHE)=4117.595 E(IMPR)=504.748 E(VDW )=588.184 E(ELEC)=-25985.303 | | E(HARM)=0.000 E(CDIH)=16.464 E(NCS )=0.000 E(NOE )=116.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.496 E(kin)=39.714 temperature=1.832 | | Etotal =71.953 grad(E)=0.169 E(BOND)=51.629 E(ANGL)=33.513 | | E(DIHE)=8.356 E(IMPR)=17.821 E(VDW )=88.563 E(ELEC)=141.424 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=5.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7964.686 E(kin)=7622.614 temperature=351.609 | | Etotal =-15587.300 grad(E)=29.203 E(BOND)=2627.925 E(ANGL)=2343.227 | | E(DIHE)=4114.697 E(IMPR)=526.083 E(VDW )=514.511 E(ELEC)=-25844.652 | | E(HARM)=0.000 E(CDIH)=16.789 E(NCS )=0.000 E(NOE )=114.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.640 E(kin)=46.891 temperature=2.163 | | Etotal =152.965 grad(E)=0.186 E(BOND)=51.365 E(ANGL)=42.167 | | E(DIHE)=9.441 E(IMPR)=39.548 E(VDW )=97.183 E(ELEC)=179.337 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=7.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8290.635 E(kin)=7598.674 temperature=350.504 | | Etotal =-15889.309 grad(E)=28.949 E(BOND)=2619.882 E(ANGL)=2289.712 | | E(DIHE)=4098.624 E(IMPR)=523.698 E(VDW )=593.132 E(ELEC)=-26158.649 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=129.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8233.795 E(kin)=7597.971 temperature=350.472 | | Etotal =-15831.766 grad(E)=29.044 E(BOND)=2617.469 E(ANGL)=2301.527 | | E(DIHE)=4111.529 E(IMPR)=507.747 E(VDW )=651.741 E(ELEC)=-26162.651 | | E(HARM)=0.000 E(CDIH)=18.770 E(NCS )=0.000 E(NOE )=122.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.294 E(kin)=41.908 temperature=1.933 | | Etotal =46.974 grad(E)=0.100 E(BOND)=36.460 E(ANGL)=30.833 | | E(DIHE)=12.313 E(IMPR)=12.922 E(VDW )=27.934 E(ELEC)=32.877 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=7.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8054.389 E(kin)=7614.400 temperature=351.230 | | Etotal =-15668.789 grad(E)=29.150 E(BOND)=2624.440 E(ANGL)=2329.327 | | E(DIHE)=4113.641 E(IMPR)=519.971 E(VDW )=560.255 E(ELEC)=-25950.651 | | E(HARM)=0.000 E(CDIH)=17.449 E(NCS )=0.000 E(NOE )=116.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.179 E(kin)=46.757 temperature=2.157 | | Etotal =172.091 grad(E)=0.179 E(BOND)=47.184 E(ANGL)=43.459 | | E(DIHE)=10.592 E(IMPR)=34.250 E(VDW )=103.641 E(ELEC)=210.412 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=8.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 970529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8334.893 E(kin)=7530.823 temperature=347.375 | | Etotal =-15865.716 grad(E)=29.162 E(BOND)=2685.809 E(ANGL)=2296.876 | | E(DIHE)=4133.813 E(IMPR)=502.166 E(VDW )=600.895 E(ELEC)=-26214.986 | | E(HARM)=0.000 E(CDIH)=13.788 E(NCS )=0.000 E(NOE )=115.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8334.867 E(kin)=7591.886 temperature=350.191 | | Etotal =-15926.753 grad(E)=28.962 E(BOND)=2610.776 E(ANGL)=2302.851 | | E(DIHE)=4117.914 E(IMPR)=508.555 E(VDW )=612.031 E(ELEC)=-26213.634 | | E(HARM)=0.000 E(CDIH)=16.036 E(NCS )=0.000 E(NOE )=118.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.333 E(kin)=40.034 temperature=1.847 | | Etotal =46.923 grad(E)=0.120 E(BOND)=38.125 E(ANGL)=28.121 | | E(DIHE)=11.004 E(IMPR)=13.803 E(VDW )=24.588 E(ELEC)=40.411 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=4.256 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8124.509 E(kin)=7608.771 temperature=350.970 | | Etotal =-15733.280 grad(E)=29.103 E(BOND)=2621.024 E(ANGL)=2322.708 | | E(DIHE)=4114.709 E(IMPR)=517.117 E(VDW )=573.199 E(ELEC)=-26016.397 | | E(HARM)=0.000 E(CDIH)=17.096 E(NCS )=0.000 E(NOE )=117.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=199.117 E(kin)=46.210 temperature=2.132 | | Etotal =187.721 grad(E)=0.185 E(BOND)=45.476 E(ANGL)=41.781 | | E(DIHE)=10.855 E(IMPR)=30.853 E(VDW )=93.327 E(ELEC)=215.826 | | E(HARM)=0.000 E(CDIH)=3.984 E(NCS )=0.000 E(NOE )=7.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.00483 0.00197 0.01781 ang. mom. [amu A/ps] : 29112.91357 -92052.97904-135993.88665 kin. ener. [Kcal/mol] : 0.14970 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-8524.026 E(kin)=7113.941 temperature=328.145 | | Etotal =-15637.967 grad(E)=29.179 E(BOND)=2636.116 E(ANGL)=2373.452 | | E(DIHE)=4133.813 E(IMPR)=703.032 E(VDW )=600.895 E(ELEC)=-26214.986 | | E(HARM)=0.000 E(CDIH)=13.788 E(NCS )=0.000 E(NOE )=115.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9239.757 E(kin)=7129.221 temperature=328.850 | | Etotal =-16368.978 grad(E)=27.865 E(BOND)=2487.660 E(ANGL)=2117.145 | | E(DIHE)=4150.480 E(IMPR)=541.206 E(VDW )=630.358 E(ELEC)=-26427.124 | | E(HARM)=0.000 E(CDIH)=12.200 E(NCS )=0.000 E(NOE )=119.096 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9005.829 E(kin)=7132.980 temperature=329.023 | | Etotal =-16138.809 grad(E)=28.334 E(BOND)=2528.704 E(ANGL)=2224.026 | | E(DIHE)=4156.558 E(IMPR)=540.710 E(VDW )=581.985 E(ELEC)=-26300.769 | | E(HARM)=0.000 E(CDIH)=15.698 E(NCS )=0.000 E(NOE )=114.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=215.751 E(kin)=70.503 temperature=3.252 | | Etotal =171.511 grad(E)=0.377 E(BOND)=39.506 E(ANGL)=68.274 | | E(DIHE)=10.024 E(IMPR)=36.529 E(VDW )=36.846 E(ELEC)=96.364 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=3.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9508.875 E(kin)=6999.835 temperature=322.882 | | Etotal =-16508.710 grad(E)=27.988 E(BOND)=2496.901 E(ANGL)=2218.400 | | E(DIHE)=4154.326 E(IMPR)=494.392 E(VDW )=714.010 E(ELEC)=-26708.370 | | E(HARM)=0.000 E(CDIH)=17.382 E(NCS )=0.000 E(NOE )=104.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9424.510 E(kin)=7075.355 temperature=326.365 | | Etotal =-16499.865 grad(E)=27.998 E(BOND)=2489.573 E(ANGL)=2151.375 | | E(DIHE)=4149.203 E(IMPR)=507.499 E(VDW )=642.588 E(ELEC)=-26568.728 | | E(HARM)=0.000 E(CDIH)=14.768 E(NCS )=0.000 E(NOE )=113.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.495 E(kin)=49.930 temperature=2.303 | | Etotal =68.080 grad(E)=0.252 E(BOND)=41.753 E(ANGL)=34.995 | | E(DIHE)=6.206 E(IMPR)=18.396 E(VDW )=47.278 E(ELEC)=87.985 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=10.804 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9215.169 E(kin)=7104.167 temperature=327.694 | | Etotal =-16319.337 grad(E)=28.166 E(BOND)=2509.139 E(ANGL)=2187.700 | | E(DIHE)=4152.881 E(IMPR)=524.104 E(VDW )=612.287 E(ELEC)=-26434.748 | | E(HARM)=0.000 E(CDIH)=15.233 E(NCS )=0.000 E(NOE )=114.068 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=264.619 E(kin)=67.543 temperature=3.116 | | Etotal =222.746 grad(E)=0.362 E(BOND)=45.109 E(ANGL)=65.288 | | E(DIHE)=9.111 E(IMPR)=33.348 E(VDW )=52.102 E(ELEC)=162.678 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=8.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9568.338 E(kin)=7077.992 temperature=326.487 | | Etotal =-16646.330 grad(E)=27.696 E(BOND)=2473.612 E(ANGL)=2163.871 | | E(DIHE)=4110.779 E(IMPR)=472.916 E(VDW )=700.196 E(ELEC)=-26689.701 | | E(HARM)=0.000 E(CDIH)=17.863 E(NCS )=0.000 E(NOE )=104.134 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9508.589 E(kin)=7055.535 temperature=325.451 | | Etotal =-16564.124 grad(E)=27.896 E(BOND)=2479.370 E(ANGL)=2144.032 | | E(DIHE)=4140.779 E(IMPR)=492.449 E(VDW )=702.933 E(ELEC)=-26647.463 | | E(HARM)=0.000 E(CDIH)=17.143 E(NCS )=0.000 E(NOE )=106.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.395 E(kin)=42.051 temperature=1.940 | | Etotal =51.629 grad(E)=0.202 E(BOND)=35.345 E(ANGL)=30.769 | | E(DIHE)=20.575 E(IMPR)=14.702 E(VDW )=26.876 E(ELEC)=20.511 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=8.709 | | 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)=-9312.976 E(kin)=7087.957 temperature=326.946 | | Etotal =-16400.933 grad(E)=28.076 E(BOND)=2499.216 E(ANGL)=2173.144 | | E(DIHE)=4148.847 E(IMPR)=513.553 E(VDW )=642.502 E(ELEC)=-26505.653 | | E(HARM)=0.000 E(CDIH)=15.870 E(NCS )=0.000 E(NOE )=111.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=256.995 E(kin)=64.470 temperature=2.974 | | Etotal =217.443 grad(E)=0.342 E(BOND)=44.383 E(ANGL)=59.842 | | E(DIHE)=15.133 E(IMPR)=32.189 E(VDW )=62.261 E(ELEC)=166.847 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=8.974 | | 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 971487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9549.198 E(kin)=7049.814 temperature=325.187 | | Etotal =-16599.011 grad(E)=27.812 E(BOND)=2488.857 E(ANGL)=2109.200 | | E(DIHE)=4137.907 E(IMPR)=500.146 E(VDW )=687.706 E(ELEC)=-26640.774 | | E(HARM)=0.000 E(CDIH)=16.600 E(NCS )=0.000 E(NOE )=101.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9555.113 E(kin)=7042.860 temperature=324.866 | | Etotal =-16597.973 grad(E)=27.843 E(BOND)=2477.757 E(ANGL)=2132.746 | | E(DIHE)=4127.523 E(IMPR)=493.262 E(VDW )=698.987 E(ELEC)=-26657.386 | | E(HARM)=0.000 E(CDIH)=13.805 E(NCS )=0.000 E(NOE )=115.333 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.755 E(kin)=33.207 temperature=1.532 | | Etotal =33.947 grad(E)=0.200 E(BOND)=43.231 E(ANGL)=30.785 | | E(DIHE)=11.132 E(IMPR)=19.444 E(VDW )=9.767 E(ELEC)=21.378 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=11.395 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9373.510 E(kin)=7076.682 temperature=326.426 | | Etotal =-16450.193 grad(E)=28.018 E(BOND)=2493.851 E(ANGL)=2163.045 | | E(DIHE)=4143.516 E(IMPR)=508.480 E(VDW )=656.623 E(ELEC)=-26543.587 | | E(HARM)=0.000 E(CDIH)=15.354 E(NCS )=0.000 E(NOE )=112.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=246.084 E(kin)=61.435 temperature=2.834 | | Etotal =207.434 grad(E)=0.328 E(BOND)=45.066 E(ANGL)=56.822 | | E(DIHE)=16.970 E(IMPR)=30.803 E(VDW )=59.409 E(ELEC)=159.090 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=9.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.01046 -0.00014 -0.02361 ang. mom. [amu A/ps] : 136902.32950 -13912.03271 196301.54791 kin. ener. [Kcal/mol] : 0.28977 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-9896.234 E(kin)=6488.533 temperature=299.297 | | Etotal =-16384.767 grad(E)=27.944 E(BOND)=2437.461 E(ANGL)=2178.188 | | E(DIHE)=4137.907 E(IMPR)=696.798 E(VDW )=687.706 E(ELEC)=-26640.774 | | E(HARM)=0.000 E(CDIH)=16.600 E(NCS )=0.000 E(NOE )=101.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 973255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10592.998 E(kin)=6615.536 temperature=305.155 | | Etotal =-17208.534 grad(E)=27.010 E(BOND)=2352.155 E(ANGL)=2012.390 | | E(DIHE)=4133.866 E(IMPR)=459.581 E(VDW )=699.850 E(ELEC)=-26982.225 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=105.116 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10314.742 E(kin)=6592.717 temperature=304.102 | | Etotal =-16907.459 grad(E)=27.371 E(BOND)=2411.445 E(ANGL)=2065.512 | | E(DIHE)=4130.690 E(IMPR)=504.753 E(VDW )=663.705 E(ELEC)=-26803.574 | | E(HARM)=0.000 E(CDIH)=13.218 E(NCS )=0.000 E(NOE )=106.793 | | 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)=208.993 E(kin)=57.099 temperature=2.634 | | Etotal =183.487 grad(E)=0.251 E(BOND)=44.183 E(ANGL)=42.765 | | E(DIHE)=6.101 E(IMPR)=52.632 E(VDW )=31.030 E(ELEC)=128.820 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=4.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 974159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10806.198 E(kin)=6549.595 temperature=302.113 | | Etotal =-17355.792 grad(E)=26.545 E(BOND)=2354.100 E(ANGL)=1952.997 | | E(DIHE)=4175.786 E(IMPR)=453.291 E(VDW )=763.727 E(ELEC)=-27180.173 | | E(HARM)=0.000 E(CDIH)=11.341 E(NCS )=0.000 E(NOE )=113.138 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10694.939 E(kin)=6526.511 temperature=301.049 | | Etotal =-17221.450 grad(E)=26.977 E(BOND)=2373.110 E(ANGL)=2023.257 | | E(DIHE)=4141.732 E(IMPR)=464.530 E(VDW )=751.025 E(ELEC)=-27098.402 | | E(HARM)=0.000 E(CDIH)=13.118 E(NCS )=0.000 E(NOE )=110.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.382 E(kin)=45.884 temperature=2.117 | | Etotal =73.096 grad(E)=0.278 E(BOND)=57.333 E(ANGL)=39.688 | | E(DIHE)=15.297 E(IMPR)=14.029 E(VDW )=37.745 E(ELEC)=92.000 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=6.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10504.841 E(kin)=6559.614 temperature=302.576 | | Etotal =-17064.454 grad(E)=27.174 E(BOND)=2392.277 E(ANGL)=2044.385 | | E(DIHE)=4136.211 E(IMPR)=484.642 E(VDW )=707.365 E(ELEC)=-26950.988 | | E(HARM)=0.000 E(CDIH)=13.168 E(NCS )=0.000 E(NOE )=108.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=243.615 E(kin)=61.471 temperature=2.835 | | Etotal =210.125 grad(E)=0.330 E(BOND)=54.654 E(ANGL)=46.350 | | E(DIHE)=12.888 E(IMPR)=43.450 E(VDW )=55.677 E(ELEC)=185.095 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=5.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10789.142 E(kin)=6511.460 temperature=300.354 | | Etotal =-17300.601 grad(E)=26.892 E(BOND)=2320.020 E(ANGL)=1996.508 | | E(DIHE)=4173.143 E(IMPR)=422.354 E(VDW )=781.122 E(ELEC)=-27121.700 | | E(HARM)=0.000 E(CDIH)=15.979 E(NCS )=0.000 E(NOE )=111.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10781.021 E(kin)=6502.098 temperature=299.923 | | Etotal =-17283.120 grad(E)=26.876 E(BOND)=2353.459 E(ANGL)=1997.916 | | E(DIHE)=4176.040 E(IMPR)=454.328 E(VDW )=771.777 E(ELEC)=-27168.317 | | E(HARM)=0.000 E(CDIH)=15.397 E(NCS )=0.000 E(NOE )=116.281 | | 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)=23.304 E(kin)=42.566 temperature=1.963 | | Etotal =47.660 grad(E)=0.301 E(BOND)=65.447 E(ANGL)=32.300 | | E(DIHE)=9.588 E(IMPR)=10.456 E(VDW )=11.625 E(ELEC)=54.284 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=4.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10596.901 E(kin)=6540.442 temperature=301.691 | | Etotal =-17137.343 grad(E)=27.075 E(BOND)=2379.338 E(ANGL)=2028.895 | | E(DIHE)=4149.487 E(IMPR)=474.537 E(VDW )=728.836 E(ELEC)=-27023.431 | | E(HARM)=0.000 E(CDIH)=13.911 E(NCS )=0.000 E(NOE )=111.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=238.111 E(kin)=62.114 temperature=2.865 | | Etotal =202.034 grad(E)=0.350 E(BOND)=61.269 E(ANGL)=47.538 | | E(DIHE)=22.224 E(IMPR)=38.720 E(VDW )=55.079 E(ELEC)=185.252 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=6.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 979724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10938.742 E(kin)=6493.424 temperature=299.522 | | Etotal =-17432.166 grad(E)=26.815 E(BOND)=2258.122 E(ANGL)=2014.977 | | E(DIHE)=4164.225 E(IMPR)=455.146 E(VDW )=828.034 E(ELEC)=-27281.767 | | E(HARM)=0.000 E(CDIH)=18.236 E(NCS )=0.000 E(NOE )=110.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10885.069 E(kin)=6522.761 temperature=300.876 | | Etotal =-17407.830 grad(E)=26.702 E(BOND)=2335.089 E(ANGL)=2009.437 | | E(DIHE)=4155.688 E(IMPR)=450.655 E(VDW )=753.115 E(ELEC)=-27241.371 | | E(HARM)=0.000 E(CDIH)=14.963 E(NCS )=0.000 E(NOE )=114.594 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.376 E(kin)=32.675 temperature=1.507 | | Etotal =40.431 grad(E)=0.194 E(BOND)=58.276 E(ANGL)=27.264 | | E(DIHE)=5.376 E(IMPR)=15.854 E(VDW )=34.346 E(ELEC)=74.944 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=5.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10668.943 E(kin)=6536.022 temperature=301.487 | | Etotal =-17204.964 grad(E)=26.982 E(BOND)=2368.276 E(ANGL)=2024.030 | | E(DIHE)=4151.037 E(IMPR)=468.567 E(VDW )=734.906 E(ELEC)=-27077.916 | | E(HARM)=0.000 E(CDIH)=14.174 E(NCS )=0.000 E(NOE )=111.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=241.787 E(kin)=56.737 temperature=2.617 | | Etotal =211.519 grad(E)=0.357 E(BOND)=63.495 E(ANGL)=44.178 | | E(DIHE)=19.618 E(IMPR)=35.975 E(VDW )=51.775 E(ELEC)=189.865 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=6.722 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : -0.02385 0.00851 -0.01725 ang. mom. [amu A/ps] :-181125.51866-117086.81915-120670.35549 kin. ener. [Kcal/mol] : 0.40798 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-11334.326 E(kin)=5919.355 temperature=273.042 | | Etotal =-17253.681 grad(E)=27.116 E(BOND)=2216.541 E(ANGL)=2085.169 | | E(DIHE)=4164.225 E(IMPR)=605.021 E(VDW )=828.034 E(ELEC)=-27281.767 | | E(HARM)=0.000 E(CDIH)=18.236 E(NCS )=0.000 E(NOE )=110.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 982724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11946.159 E(kin)=6037.504 temperature=278.492 | | Etotal =-17983.664 grad(E)=25.895 E(BOND)=2188.795 E(ANGL)=1809.981 | | E(DIHE)=4158.382 E(IMPR)=432.559 E(VDW )=828.781 E(ELEC)=-27527.967 | | E(HARM)=0.000 E(CDIH)=16.631 E(NCS )=0.000 E(NOE )=109.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11680.748 E(kin)=6037.759 temperature=278.504 | | Etotal =-17718.507 grad(E)=26.467 E(BOND)=2258.909 E(ANGL)=1910.815 | | E(DIHE)=4151.849 E(IMPR)=458.603 E(VDW )=785.223 E(ELEC)=-27406.774 | | E(HARM)=0.000 E(CDIH)=15.349 E(NCS )=0.000 E(NOE )=107.520 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.759 E(kin)=43.296 temperature=1.997 | | Etotal =175.843 grad(E)=0.239 E(BOND)=49.274 E(ANGL)=50.950 | | E(DIHE)=5.820 E(IMPR)=32.536 E(VDW )=35.327 E(ELEC)=92.902 | | E(HARM)=0.000 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=5.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 984172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12065.219 E(kin)=6003.601 temperature=276.928 | | Etotal =-18068.819 grad(E)=25.669 E(BOND)=2157.381 E(ANGL)=1883.893 | | E(DIHE)=4140.773 E(IMPR)=411.440 E(VDW )=813.654 E(ELEC)=-27598.378 | | E(HARM)=0.000 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=108.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12005.264 E(kin)=5975.235 temperature=275.620 | | Etotal =-17980.499 grad(E)=26.114 E(BOND)=2222.059 E(ANGL)=1874.309 | | E(DIHE)=4156.261 E(IMPR)=424.144 E(VDW )=831.415 E(ELEC)=-27608.972 | | E(HARM)=0.000 E(CDIH)=14.145 E(NCS )=0.000 E(NOE )=106.142 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.239 E(kin)=41.878 temperature=1.932 | | Etotal =61.131 grad(E)=0.275 E(BOND)=54.891 E(ANGL)=29.408 | | E(DIHE)=9.163 E(IMPR)=10.097 E(VDW )=21.559 E(ELEC)=44.129 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=5.574 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11843.006 E(kin)=6006.497 temperature=277.062 | | Etotal =-17849.503 grad(E)=26.290 E(BOND)=2240.484 E(ANGL)=1892.562 | | E(DIHE)=4154.055 E(IMPR)=441.373 E(VDW )=808.319 E(ELEC)=-27507.873 | | E(HARM)=0.000 E(CDIH)=14.747 E(NCS )=0.000 E(NOE )=106.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=213.862 E(kin)=52.834 temperature=2.437 | | Etotal =185.712 grad(E)=0.312 E(BOND)=55.317 E(ANGL)=45.426 | | E(DIHE)=7.986 E(IMPR)=29.616 E(VDW )=37.280 E(ELEC)=124.539 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=5.476 | | 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 986775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12139.517 E(kin)=6024.729 temperature=277.903 | | Etotal =-18164.246 grad(E)=26.030 E(BOND)=2141.478 E(ANGL)=1921.502 | | E(DIHE)=4122.101 E(IMPR)=407.150 E(VDW )=891.920 E(ELEC)=-27767.541 | | E(HARM)=0.000 E(CDIH)=12.243 E(NCS )=0.000 E(NOE )=106.901 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12087.066 E(kin)=5973.161 temperature=275.524 | | Etotal =-18060.228 grad(E)=26.018 E(BOND)=2225.426 E(ANGL)=1877.321 | | E(DIHE)=4141.800 E(IMPR)=412.455 E(VDW )=867.492 E(ELEC)=-27711.095 | | E(HARM)=0.000 E(CDIH)=15.046 E(NCS )=0.000 E(NOE )=111.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.930 E(kin)=41.863 temperature=1.931 | | Etotal =51.061 grad(E)=0.254 E(BOND)=55.446 E(ANGL)=32.384 | | E(DIHE)=10.788 E(IMPR)=9.228 E(VDW )=28.010 E(ELEC)=47.953 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=7.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11924.359 E(kin)=5995.385 temperature=276.549 | | Etotal =-17919.744 grad(E)=26.199 E(BOND)=2235.464 E(ANGL)=1887.482 | | E(DIHE)=4149.970 E(IMPR)=431.734 E(VDW )=828.043 E(ELEC)=-27575.614 | | E(HARM)=0.000 E(CDIH)=14.847 E(NCS )=0.000 E(NOE )=108.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=209.568 E(kin)=51.885 temperature=2.393 | | Etotal =183.656 grad(E)=0.321 E(BOND)=55.813 E(ANGL)=42.153 | | E(DIHE)=10.709 E(IMPR)=28.266 E(VDW )=44.341 E(ELEC)=142.422 | | E(HARM)=0.000 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=6.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12288.638 E(kin)=5960.331 temperature=274.932 | | Etotal =-18248.969 grad(E)=25.732 E(BOND)=2138.263 E(ANGL)=1872.271 | | E(DIHE)=4139.280 E(IMPR)=422.152 E(VDW )=902.354 E(ELEC)=-27837.583 | | E(HARM)=0.000 E(CDIH)=13.213 E(NCS )=0.000 E(NOE )=101.081 | | 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)=-12249.256 E(kin)=5978.057 temperature=275.750 | | Etotal =-18227.313 grad(E)=25.839 E(BOND)=2196.750 E(ANGL)=1854.777 | | E(DIHE)=4129.674 E(IMPR)=413.828 E(VDW )=905.781 E(ELEC)=-27848.781 | | E(HARM)=0.000 E(CDIH)=11.968 E(NCS )=0.000 E(NOE )=108.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.952 E(kin)=29.456 temperature=1.359 | | Etotal =45.853 grad(E)=0.134 E(BOND)=55.387 E(ANGL)=28.534 | | E(DIHE)=7.284 E(IMPR)=14.646 E(VDW )=16.925 E(ELEC)=61.183 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=5.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12005.584 E(kin)=5991.053 temperature=276.350 | | Etotal =-17996.636 grad(E)=26.109 E(BOND)=2225.786 E(ANGL)=1879.306 | | E(DIHE)=4144.896 E(IMPR)=427.257 E(VDW )=847.478 E(ELEC)=-27643.906 | | E(HARM)=0.000 E(CDIH)=14.127 E(NCS )=0.000 E(NOE )=108.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=230.934 E(kin)=47.878 temperature=2.208 | | Etotal =208.710 grad(E)=0.325 E(BOND)=58.174 E(ANGL)=41.674 | | E(DIHE)=13.286 E(IMPR)=26.702 E(VDW )=51.762 E(ELEC)=173.609 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=6.408 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.01683 -0.00199 -0.03744 ang. mom. [amu A/ps] : 54855.60384 -68219.06585-137745.21896 kin. ener. [Kcal/mol] : 0.73377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-12586.705 E(kin)=5497.431 temperature=253.580 | | Etotal =-18084.136 grad(E)=26.170 E(BOND)=2098.585 E(ANGL)=1936.703 | | E(DIHE)=4139.280 E(IMPR)=562.230 E(VDW )=902.354 E(ELEC)=-27837.583 | | E(HARM)=0.000 E(CDIH)=13.213 E(NCS )=0.000 E(NOE )=101.081 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 992268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13279.200 E(kin)=5451.808 temperature=251.476 | | Etotal =-18731.007 grad(E)=24.906 E(BOND)=2076.664 E(ANGL)=1735.556 | | E(DIHE)=4148.723 E(IMPR)=398.741 E(VDW )=886.279 E(ELEC)=-28103.331 | | E(HARM)=0.000 E(CDIH)=14.216 E(NCS )=0.000 E(NOE )=112.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13000.734 E(kin)=5503.297 temperature=253.851 | | Etotal =-18504.031 grad(E)=25.384 E(BOND)=2116.179 E(ANGL)=1781.984 | | E(DIHE)=4146.954 E(IMPR)=420.066 E(VDW )=884.602 E(ELEC)=-27978.165 | | E(HARM)=0.000 E(CDIH)=13.567 E(NCS )=0.000 E(NOE )=110.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.595 E(kin)=41.922 temperature=1.934 | | Etotal =181.224 grad(E)=0.338 E(BOND)=39.552 E(ANGL)=35.005 | | E(DIHE)=5.141 E(IMPR)=31.954 E(VDW )=30.231 E(ELEC)=86.105 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=6.317 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 992317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13390.800 E(kin)=5448.070 temperature=251.303 | | Etotal =-18838.871 grad(E)=24.672 E(BOND)=2108.528 E(ANGL)=1682.241 | | E(DIHE)=4164.105 E(IMPR)=388.738 E(VDW )=833.902 E(ELEC)=-28124.654 | | E(HARM)=0.000 E(CDIH)=9.248 E(NCS )=0.000 E(NOE )=99.020 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13324.956 E(kin)=5432.848 temperature=250.601 | | Etotal =-18757.804 grad(E)=25.009 E(BOND)=2083.329 E(ANGL)=1741.353 | | E(DIHE)=4151.841 E(IMPR)=398.098 E(VDW )=875.299 E(ELEC)=-28126.735 | | E(HARM)=0.000 E(CDIH)=12.559 E(NCS )=0.000 E(NOE )=106.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.382 E(kin)=38.045 temperature=1.755 | | Etotal =63.454 grad(E)=0.315 E(BOND)=34.636 E(ANGL)=32.526 | | E(DIHE)=6.936 E(IMPR)=13.572 E(VDW )=36.365 E(ELEC)=37.996 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=7.661 | | 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)=-13162.845 E(kin)=5468.072 temperature=252.226 | | Etotal =-18630.917 grad(E)=25.197 E(BOND)=2099.754 E(ANGL)=1761.669 | | E(DIHE)=4149.398 E(IMPR)=409.082 E(VDW )=879.951 E(ELEC)=-28052.450 | | E(HARM)=0.000 E(CDIH)=13.063 E(NCS )=0.000 E(NOE )=108.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=220.779 E(kin)=53.322 temperature=2.460 | | Etotal =185.835 grad(E)=0.377 E(BOND)=40.642 E(ANGL)=39.425 | | E(DIHE)=6.575 E(IMPR)=26.894 E(VDW )=33.761 E(ELEC)=99.735 | | E(HARM)=0.000 E(CDIH)=2.123 E(NCS )=0.000 E(NOE )=7.347 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 992639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13481.399 E(kin)=5458.571 temperature=251.788 | | Etotal =-18939.970 grad(E)=24.635 E(BOND)=2030.925 E(ANGL)=1672.637 | | E(DIHE)=4152.474 E(IMPR)=399.992 E(VDW )=951.989 E(ELEC)=-28275.704 | | E(HARM)=0.000 E(CDIH)=9.474 E(NCS )=0.000 E(NOE )=118.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13420.712 E(kin)=5431.236 temperature=250.527 | | Etotal =-18851.948 grad(E)=24.914 E(BOND)=2072.662 E(ANGL)=1730.016 | | E(DIHE)=4159.401 E(IMPR)=401.831 E(VDW )=921.486 E(ELEC)=-28260.390 | | E(HARM)=0.000 E(CDIH)=13.554 E(NCS )=0.000 E(NOE )=109.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.520 E(kin)=34.976 temperature=1.613 | | Etotal =45.080 grad(E)=0.239 E(BOND)=29.753 E(ANGL)=38.090 | | E(DIHE)=6.361 E(IMPR)=13.133 E(VDW )=30.252 E(ELEC)=45.942 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=7.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13248.801 E(kin)=5455.794 temperature=251.660 | | Etotal =-18704.594 grad(E)=25.102 E(BOND)=2090.723 E(ANGL)=1751.118 | | E(DIHE)=4152.732 E(IMPR)=406.665 E(VDW )=893.796 E(ELEC)=-28121.763 | | E(HARM)=0.000 E(CDIH)=13.227 E(NCS )=0.000 E(NOE )=108.908 | | 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 150 steps ----------------------- | E(kin)+E(total)=217.845 E(kin)=51.037 temperature=2.354 | | Etotal =185.895 grad(E)=0.363 E(BOND)=39.489 E(ANGL)=41.743 | | E(DIHE)=8.034 E(IMPR)=23.481 E(VDW )=38.057 E(ELEC)=130.168 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=7.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 994572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13572.956 E(kin)=5432.160 temperature=250.569 | | Etotal =-19005.116 grad(E)=24.625 E(BOND)=2054.898 E(ANGL)=1741.925 | | E(DIHE)=4152.936 E(IMPR)=390.462 E(VDW )=993.206 E(ELEC)=-28467.061 | | E(HARM)=0.000 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=116.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13528.493 E(kin)=5430.851 temperature=250.509 | | Etotal =-18959.344 grad(E)=24.779 E(BOND)=2069.114 E(ANGL)=1730.499 | | E(DIHE)=4150.393 E(IMPR)=405.848 E(VDW )=990.013 E(ELEC)=-28423.334 | | E(HARM)=0.000 E(CDIH)=13.570 E(NCS )=0.000 E(NOE )=104.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.082 E(kin)=29.211 temperature=1.347 | | Etotal =44.543 grad(E)=0.170 E(BOND)=23.803 E(ANGL)=31.669 | | E(DIHE)=8.278 E(IMPR)=10.541 E(VDW )=22.368 E(ELEC)=58.560 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=7.433 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13318.724 E(kin)=5449.558 temperature=251.372 | | Etotal =-18768.282 grad(E)=25.022 E(BOND)=2085.321 E(ANGL)=1745.963 | | E(DIHE)=4152.147 E(IMPR)=406.461 E(VDW )=917.850 E(ELEC)=-28197.156 | | E(HARM)=0.000 E(CDIH)=13.313 E(NCS )=0.000 E(NOE )=107.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=224.913 E(kin)=47.787 temperature=2.204 | | Etotal =196.423 grad(E)=0.354 E(BOND)=37.400 E(ANGL)=40.464 | | E(DIHE)=8.159 E(IMPR)=21.010 E(VDW )=54.288 E(ELEC)=174.978 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=7.644 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.01093 -0.00382 -0.01755 ang. mom. [amu A/ps] : 53571.33505 148530.77436 215344.38152 kin. ener. [Kcal/mol] : 0.19212 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-14034.814 E(kin)=4814.503 temperature=222.079 | | Etotal =-18849.317 grad(E)=25.193 E(BOND)=2018.092 E(ANGL)=1806.105 | | E(DIHE)=4152.936 E(IMPR)=518.887 E(VDW )=993.206 E(ELEC)=-28467.061 | | E(HARM)=0.000 E(CDIH)=11.822 E(NCS )=0.000 E(NOE )=116.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 997222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14542.636 E(kin)=4934.918 temperature=227.633 | | Etotal =-19477.554 grad(E)=24.070 E(BOND)=2010.701 E(ANGL)=1591.131 | | E(DIHE)=4170.102 E(IMPR)=364.187 E(VDW )=1011.371 E(ELEC)=-28749.152 | | E(HARM)=0.000 E(CDIH)=11.494 E(NCS )=0.000 E(NOE )=112.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14306.614 E(kin)=4942.160 temperature=227.967 | | Etotal =-19248.774 grad(E)=24.498 E(BOND)=1986.986 E(ANGL)=1675.273 | | E(DIHE)=4145.491 E(IMPR)=400.184 E(VDW )=1015.894 E(ELEC)=-28590.930 | | E(HARM)=0.000 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=106.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.185 E(kin)=40.407 temperature=1.864 | | Etotal =129.794 grad(E)=0.241 E(BOND)=38.029 E(ANGL)=45.715 | | E(DIHE)=9.044 E(IMPR)=25.149 E(VDW )=22.519 E(ELEC)=72.812 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=6.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 998201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14664.358 E(kin)=4893.587 temperature=225.727 | | Etotal =-19557.945 grad(E)=23.990 E(BOND)=2001.996 E(ANGL)=1610.157 | | E(DIHE)=4163.187 E(IMPR)=372.166 E(VDW )=1021.569 E(ELEC)=-28831.522 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=96.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14591.644 E(kin)=4890.901 temperature=225.603 | | Etotal =-19482.545 grad(E)=24.169 E(BOND)=1957.233 E(ANGL)=1621.677 | | E(DIHE)=4165.017 E(IMPR)=376.848 E(VDW )=1014.647 E(ELEC)=-28734.476 | | E(HARM)=0.000 E(CDIH)=11.255 E(NCS )=0.000 E(NOE )=105.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.460 E(kin)=23.535 temperature=1.086 | | Etotal =48.015 grad(E)=0.142 E(BOND)=27.325 E(ANGL)=31.411 | | E(DIHE)=7.554 E(IMPR)=6.793 E(VDW )=10.265 E(ELEC)=60.885 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=5.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14449.129 E(kin)=4916.531 temperature=226.785 | | Etotal =-19365.660 grad(E)=24.333 E(BOND)=1972.109 E(ANGL)=1648.475 | | E(DIHE)=4155.254 E(IMPR)=388.516 E(VDW )=1015.271 E(ELEC)=-28662.703 | | E(HARM)=0.000 E(CDIH)=11.589 E(NCS )=0.000 E(NOE )=105.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.027 E(kin)=41.835 temperature=1.930 | | Etotal =152.441 grad(E)=0.257 E(BOND)=36.301 E(ANGL)=47.501 | | E(DIHE)=12.835 E(IMPR)=21.805 E(VDW )=17.510 E(ELEC)=98.263 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=6.309 | | 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 1000678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14750.132 E(kin)=4915.051 temperature=226.717 | | Etotal =-19665.184 grad(E)=23.840 E(BOND)=1991.351 E(ANGL)=1566.673 | | E(DIHE)=4176.895 E(IMPR)=355.052 E(VDW )=1103.697 E(ELEC)=-28967.267 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=94.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14691.751 E(kin)=4889.115 temperature=225.520 | | Etotal =-19580.866 grad(E)=24.061 E(BOND)=1952.367 E(ANGL)=1594.743 | | E(DIHE)=4162.545 E(IMPR)=369.539 E(VDW )=1059.303 E(ELEC)=-28829.126 | | E(HARM)=0.000 E(CDIH)=11.682 E(NCS )=0.000 E(NOE )=98.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.224 E(kin)=26.489 temperature=1.222 | | Etotal =45.613 grad(E)=0.177 E(BOND)=31.172 E(ANGL)=25.726 | | E(DIHE)=8.083 E(IMPR)=14.019 E(VDW )=32.877 E(ELEC)=73.880 | | E(HARM)=0.000 E(CDIH)=2.702 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 150 steps ----------------------------- | E(kin)+E(total)=-14530.003 E(kin)=4907.392 temperature=226.363 | | Etotal =-19437.395 grad(E)=24.243 E(BOND)=1965.529 E(ANGL)=1630.564 | | E(DIHE)=4157.684 E(IMPR)=382.191 E(VDW )=1029.948 E(ELEC)=-28718.177 | | E(HARM)=0.000 E(CDIH)=11.620 E(NCS )=0.000 E(NOE )=103.246 | | 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 150 steps ----------------------- | E(kin)+E(total)=183.410 E(kin)=39.594 temperature=1.826 | | Etotal =162.719 grad(E)=0.267 E(BOND)=35.903 E(ANGL)=48.646 | | E(DIHE)=11.976 E(IMPR)=21.506 E(VDW )=31.553 E(ELEC)=120.047 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=7.363 | | 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 1004377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14784.618 E(kin)=4935.668 temperature=227.668 | | Etotal =-19720.286 grad(E)=23.656 E(BOND)=1930.674 E(ANGL)=1576.582 | | E(DIHE)=4158.683 E(IMPR)=367.031 E(VDW )=1117.448 E(ELEC)=-28989.480 | | E(HARM)=0.000 E(CDIH)=8.774 E(NCS )=0.000 E(NOE )=110.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14785.261 E(kin)=4882.227 temperature=225.203 | | Etotal =-19667.488 grad(E)=23.920 E(BOND)=1939.529 E(ANGL)=1594.103 | | E(DIHE)=4164.059 E(IMPR)=379.184 E(VDW )=1106.245 E(ELEC)=-28962.133 | | E(HARM)=0.000 E(CDIH)=11.698 E(NCS )=0.000 E(NOE )=99.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.960 E(kin)=25.437 temperature=1.173 | | Etotal =24.777 grad(E)=0.139 E(BOND)=34.471 E(ANGL)=28.594 | | E(DIHE)=15.292 E(IMPR)=8.137 E(VDW )=34.092 E(ELEC)=46.499 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=7.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14593.818 E(kin)=4901.101 temperature=226.073 | | Etotal =-19494.918 grad(E)=24.162 E(BOND)=1959.029 E(ANGL)=1621.449 | | E(DIHE)=4159.278 E(IMPR)=381.439 E(VDW )=1049.022 E(ELEC)=-28779.166 | | E(HARM)=0.000 E(CDIH)=11.639 E(NCS )=0.000 E(NOE )=102.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.619 E(kin)=38.161 temperature=1.760 | | Etotal =173.027 grad(E)=0.279 E(BOND)=37.290 E(ANGL)=47.207 | | E(DIHE)=13.177 E(IMPR)=19.109 E(VDW )=46.138 E(ELEC)=150.027 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=7.442 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.00969 -0.00861 0.01028 ang. mom. [amu A/ps] : 213644.51639 155519.03437 4194.37078 kin. ener. [Kcal/mol] : 0.11899 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-15284.930 E(kin)=4380.767 temperature=202.072 | | Etotal =-19665.697 grad(E)=23.804 E(BOND)=1898.703 E(ANGL)=1634.921 | | E(DIHE)=4158.683 E(IMPR)=395.251 E(VDW )=1117.448 E(ELEC)=-28989.480 | | E(HARM)=0.000 E(CDIH)=8.774 E(NCS )=0.000 E(NOE )=110.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1006778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15897.583 E(kin)=4355.576 temperature=200.910 | | Etotal =-20253.158 grad(E)=22.886 E(BOND)=1834.009 E(ANGL)=1449.309 | | E(DIHE)=4162.571 E(IMPR)=334.192 E(VDW )=1192.446 E(ELEC)=-29332.257 | | E(HARM)=0.000 E(CDIH)=9.803 E(NCS )=0.000 E(NOE )=96.770 | | 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)=-15672.279 E(kin)=4410.422 temperature=203.440 | | Etotal =-20082.701 grad(E)=23.155 E(BOND)=1849.445 E(ANGL)=1498.561 | | E(DIHE)=4158.492 E(IMPR)=354.291 E(VDW )=1110.516 E(ELEC)=-29162.861 | | E(HARM)=0.000 E(CDIH)=10.947 E(NCS )=0.000 E(NOE )=97.908 | | 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)=204.082 E(kin)=47.377 temperature=2.185 | | Etotal =174.570 grad(E)=0.296 E(BOND)=49.340 E(ANGL)=37.845 | | E(DIHE)=6.127 E(IMPR)=16.474 E(VDW )=38.350 E(ELEC)=115.022 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=6.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15949.650 E(kin)=4345.749 temperature=200.457 | | Etotal =-20295.398 grad(E)=22.819 E(BOND)=1908.740 E(ANGL)=1453.388 | | E(DIHE)=4149.096 E(IMPR)=334.426 E(VDW )=1168.085 E(ELEC)=-29423.355 | | E(HARM)=0.000 E(CDIH)=9.924 E(NCS )=0.000 E(NOE )=104.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15916.403 E(kin)=4342.104 temperature=200.288 | | Etotal =-20258.506 grad(E)=22.824 E(BOND)=1830.711 E(ANGL)=1459.768 | | E(DIHE)=4161.275 E(IMPR)=334.301 E(VDW )=1184.713 E(ELEC)=-29340.890 | | E(HARM)=0.000 E(CDIH)=11.352 E(NCS )=0.000 E(NOE )=100.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.990 E(kin)=16.501 temperature=0.761 | | Etotal =24.554 grad(E)=0.075 E(BOND)=37.306 E(ANGL)=21.778 | | E(DIHE)=4.526 E(IMPR)=11.863 E(VDW )=15.696 E(ELEC)=38.940 | | E(HARM)=0.000 E(CDIH)=2.303 E(NCS )=0.000 E(NOE )=3.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15794.341 E(kin)=4376.263 temperature=201.864 | | Etotal =-20170.603 grad(E)=22.989 E(BOND)=1840.078 E(ANGL)=1479.164 | | E(DIHE)=4159.883 E(IMPR)=344.296 E(VDW )=1147.615 E(ELEC)=-29251.875 | | E(HARM)=0.000 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=99.086 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.345 E(kin)=49.247 temperature=2.272 | | Etotal =152.531 grad(E)=0.272 E(BOND)=44.730 E(ANGL)=36.462 | | E(DIHE)=5.563 E(IMPR)=17.492 E(VDW )=47.274 E(ELEC)=123.680 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=5.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1009079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15997.350 E(kin)=4325.521 temperature=199.523 | | Etotal =-20322.871 grad(E)=22.729 E(BOND)=1886.391 E(ANGL)=1441.514 | | E(DIHE)=4144.967 E(IMPR)=331.078 E(VDW )=1225.263 E(ELEC)=-29450.637 | | E(HARM)=0.000 E(CDIH)=9.145 E(NCS )=0.000 E(NOE )=89.409 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15989.418 E(kin)=4341.153 temperature=200.245 | | Etotal =-20330.571 grad(E)=22.703 E(BOND)=1819.285 E(ANGL)=1450.879 | | E(DIHE)=4160.543 E(IMPR)=336.625 E(VDW )=1211.421 E(ELEC)=-29419.343 | | E(HARM)=0.000 E(CDIH)=9.949 E(NCS )=0.000 E(NOE )=100.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.167 E(kin)=18.484 temperature=0.853 | | Etotal =23.441 grad(E)=0.090 E(BOND)=36.090 E(ANGL)=17.442 | | E(DIHE)=6.693 E(IMPR)=15.514 E(VDW )=28.531 E(ELEC)=46.301 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=5.301 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15859.367 E(kin)=4364.560 temperature=201.324 | | Etotal =-20223.926 grad(E)=22.894 E(BOND)=1833.147 E(ANGL)=1469.736 | | E(DIHE)=4160.103 E(IMPR)=341.739 E(VDW )=1168.883 E(ELEC)=-29307.698 | | E(HARM)=0.000 E(CDIH)=10.749 E(NCS )=0.000 E(NOE )=99.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.297 E(kin)=44.774 temperature=2.065 | | Etotal =146.220 grad(E)=0.265 E(BOND)=43.176 E(ANGL)=34.140 | | E(DIHE)=5.972 E(IMPR)=17.242 E(VDW )=51.633 E(ELEC)=130.938 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=5.583 | | 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 1010922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15980.963 E(kin)=4336.521 temperature=200.031 | | Etotal =-20317.484 grad(E)=22.715 E(BOND)=1864.336 E(ANGL)=1484.803 | | E(DIHE)=4114.164 E(IMPR)=348.075 E(VDW )=1171.386 E(ELEC)=-29411.526 | | E(HARM)=0.000 E(CDIH)=9.314 E(NCS )=0.000 E(NOE )=101.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15983.450 E(kin)=4334.078 temperature=199.918 | | Etotal =-20317.528 grad(E)=22.722 E(BOND)=1822.194 E(ANGL)=1459.281 | | E(DIHE)=4142.363 E(IMPR)=342.535 E(VDW )=1181.905 E(ELEC)=-29378.818 | | E(HARM)=0.000 E(CDIH)=10.031 E(NCS )=0.000 E(NOE )=102.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.506 E(kin)=24.333 temperature=1.122 | | Etotal =24.177 grad(E)=0.103 E(BOND)=33.484 E(ANGL)=27.857 | | E(DIHE)=13.493 E(IMPR)=12.242 E(VDW )=52.903 E(ELEC)=42.302 | | E(HARM)=0.000 E(CDIH)=1.786 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 200 steps ----------------------------- | E(kin)+E(total)=-15890.387 E(kin)=4356.939 temperature=200.973 | | Etotal =-20247.327 grad(E)=22.851 E(BOND)=1830.409 E(ANGL)=1467.122 | | E(DIHE)=4155.668 E(IMPR)=341.938 E(VDW )=1172.139 E(ELEC)=-29325.478 | | E(HARM)=0.000 E(CDIH)=10.570 E(NCS )=0.000 E(NOE )=100.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.228 E(kin)=42.729 temperature=1.971 | | Etotal =133.507 grad(E)=0.247 E(BOND)=41.242 E(ANGL)=32.994 | | E(DIHE)=11.457 E(IMPR)=16.142 E(VDW )=52.258 E(ELEC)=119.391 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=6.386 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : -0.01182 0.02133 -0.01539 ang. mom. [amu A/ps] : 65245.48219 75803.30966 -23144.08607 kin. ener. [Kcal/mol] : 0.36128 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-16511.706 E(kin)=3769.960 temperature=173.897 | | Etotal =-20281.665 grad(E)=22.785 E(BOND)=1833.139 E(ANGL)=1540.593 | | E(DIHE)=4114.164 E(IMPR)=359.300 E(VDW )=1171.386 E(ELEC)=-29411.526 | | E(HARM)=0.000 E(CDIH)=9.314 E(NCS )=0.000 E(NOE )=101.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17094.557 E(kin)=3791.996 temperature=174.914 | | Etotal =-20886.554 grad(E)=21.462 E(BOND)=1752.856 E(ANGL)=1349.077 | | E(DIHE)=4133.286 E(IMPR)=311.136 E(VDW )=1222.268 E(ELEC)=-29773.611 | | E(HARM)=0.000 E(CDIH)=9.063 E(NCS )=0.000 E(NOE )=109.372 | | 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)=-16893.454 E(kin)=3864.866 temperature=178.275 | | Etotal =-20758.321 grad(E)=21.655 E(BOND)=1732.099 E(ANGL)=1358.699 | | E(DIHE)=4133.849 E(IMPR)=319.773 E(VDW )=1148.517 E(ELEC)=-29563.253 | | E(HARM)=0.000 E(CDIH)=11.612 E(NCS )=0.000 E(NOE )=100.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=190.534 E(kin)=54.231 temperature=2.502 | | Etotal =157.802 grad(E)=0.389 E(BOND)=45.146 E(ANGL)=54.230 | | E(DIHE)=11.416 E(IMPR)=13.934 E(VDW )=49.414 E(ELEC)=126.984 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=6.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17220.265 E(kin)=3782.696 temperature=174.485 | | Etotal =-21002.960 grad(E)=21.242 E(BOND)=1780.293 E(ANGL)=1300.862 | | E(DIHE)=4162.341 E(IMPR)=312.465 E(VDW )=1296.634 E(ELEC)=-29973.363 | | E(HARM)=0.000 E(CDIH)=12.728 E(NCS )=0.000 E(NOE )=105.079 | | 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)=-17169.830 E(kin)=3808.792 temperature=175.688 | | Etotal =-20978.623 grad(E)=21.272 E(BOND)=1697.499 E(ANGL)=1323.055 | | E(DIHE)=4159.846 E(IMPR)=306.472 E(VDW )=1270.742 E(ELEC)=-29849.585 | | E(HARM)=0.000 E(CDIH)=10.892 E(NCS )=0.000 E(NOE )=102.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.434 E(kin)=25.534 temperature=1.178 | | Etotal =46.593 grad(E)=0.229 E(BOND)=36.412 E(ANGL)=16.802 | | E(DIHE)=9.919 E(IMPR)=10.324 E(VDW )=14.859 E(ELEC)=62.840 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=4.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17031.642 E(kin)=3836.829 temperature=176.982 | | Etotal =-20868.472 grad(E)=21.463 E(BOND)=1714.799 E(ANGL)=1340.877 | | E(DIHE)=4146.847 E(IMPR)=313.123 E(VDW )=1209.630 E(ELEC)=-29706.419 | | E(HARM)=0.000 E(CDIH)=11.252 E(NCS )=0.000 E(NOE )=101.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.537 E(kin)=50.819 temperature=2.344 | | Etotal =160.217 grad(E)=0.372 E(BOND)=44.512 E(ANGL)=43.923 | | E(DIHE)=16.832 E(IMPR)=13.950 E(VDW )=71.176 E(ELEC)=174.738 | | E(HARM)=0.000 E(CDIH)=2.163 E(NCS )=0.000 E(NOE )=5.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17247.320 E(kin)=3792.198 temperature=174.923 | | Etotal =-21039.518 grad(E)=21.247 E(BOND)=1744.367 E(ANGL)=1306.046 | | E(DIHE)=4152.110 E(IMPR)=292.529 E(VDW )=1372.536 E(ELEC)=-30016.139 | | E(HARM)=0.000 E(CDIH)=12.842 E(NCS )=0.000 E(NOE )=96.189 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17238.786 E(kin)=3797.861 temperature=175.184 | | Etotal =-21036.647 grad(E)=21.162 E(BOND)=1697.467 E(ANGL)=1307.760 | | E(DIHE)=4164.786 E(IMPR)=298.526 E(VDW )=1336.128 E(ELEC)=-29950.768 | | E(HARM)=0.000 E(CDIH)=8.349 E(NCS )=0.000 E(NOE )=101.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.917 E(kin)=19.737 temperature=0.910 | | Etotal =20.114 grad(E)=0.129 E(BOND)=39.377 E(ANGL)=16.231 | | E(DIHE)=7.200 E(IMPR)=9.943 E(VDW )=38.730 E(ELEC)=51.021 | | E(HARM)=0.000 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=3.660 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17100.690 E(kin)=3823.840 temperature=176.382 | | Etotal =-20924.530 grad(E)=21.363 E(BOND)=1709.022 E(ANGL)=1329.838 | | E(DIHE)=4152.827 E(IMPR)=308.257 E(VDW )=1251.796 E(ELEC)=-29787.869 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=101.315 | | 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 150 steps ----------------------- | E(kin)+E(total)=187.256 E(kin)=46.787 temperature=2.158 | | Etotal =153.404 grad(E)=0.344 E(BOND)=43.640 E(ANGL)=40.220 | | E(DIHE)=16.663 E(IMPR)=14.493 E(VDW )=86.217 E(ELEC)=185.719 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=5.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1013654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17287.506 E(kin)=3789.277 temperature=174.788 | | Etotal =-21076.783 grad(E)=20.989 E(BOND)=1730.619 E(ANGL)=1325.455 | | E(DIHE)=4168.792 E(IMPR)=309.856 E(VDW )=1207.944 E(ELEC)=-29916.975 | | E(HARM)=0.000 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=85.895 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17264.562 E(kin)=3798.179 temperature=175.199 | | Etotal =-21062.741 grad(E)=21.151 E(BOND)=1694.737 E(ANGL)=1311.354 | | E(DIHE)=4159.947 E(IMPR)=302.869 E(VDW )=1318.710 E(ELEC)=-29958.684 | | E(HARM)=0.000 E(CDIH)=12.407 E(NCS )=0.000 E(NOE )=95.921 | | 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)=11.517 E(kin)=16.783 temperature=0.774 | | Etotal =19.505 grad(E)=0.100 E(BOND)=40.857 E(ANGL)=15.647 | | E(DIHE)=4.959 E(IMPR)=7.830 E(VDW )=56.313 E(ELEC)=56.391 | | E(HARM)=0.000 E(CDIH)=2.213 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17141.658 E(kin)=3817.425 temperature=176.086 | | Etotal =-20959.083 grad(E)=21.310 E(BOND)=1705.450 E(ANGL)=1325.217 | | E(DIHE)=4154.607 E(IMPR)=306.910 E(VDW )=1268.524 E(ELEC)=-29830.573 | | E(HARM)=0.000 E(CDIH)=10.815 E(NCS )=0.000 E(NOE )=99.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.107 E(kin)=42.844 temperature=1.976 | | Etotal =146.036 grad(E)=0.316 E(BOND)=43.404 E(ANGL)=36.586 | | E(DIHE)=14.963 E(IMPR)=13.353 E(VDW )=84.896 E(ELEC)=179.261 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=5.574 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : -0.03822 0.02720 0.00379 ang. mom. [amu A/ps] :-112059.49708-109245.33793 -63727.59354 kin. ener. [Kcal/mol] : 0.96273 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-17795.904 E(kin)=3230.720 temperature=149.024 | | Etotal =-21026.624 grad(E)=21.163 E(BOND)=1715.956 E(ANGL)=1376.856 | | E(DIHE)=4168.792 E(IMPR)=323.277 E(VDW )=1207.944 E(ELEC)=-29916.975 | | E(HARM)=0.000 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=85.895 | | 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 1014641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18351.385 E(kin)=3278.679 temperature=151.236 | | Etotal =-21630.064 grad(E)=19.901 E(BOND)=1656.749 E(ANGL)=1193.763 | | E(DIHE)=4152.170 E(IMPR)=276.823 E(VDW )=1342.052 E(ELEC)=-30358.488 | | E(HARM)=0.000 E(CDIH)=8.501 E(NCS )=0.000 E(NOE )=98.366 | | 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)=-18153.861 E(kin)=3320.445 temperature=153.162 | | Etotal =-21474.306 grad(E)=20.013 E(BOND)=1610.489 E(ANGL)=1231.337 | | E(DIHE)=4168.154 E(IMPR)=279.354 E(VDW )=1260.857 E(ELEC)=-30127.704 | | E(HARM)=0.000 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=91.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.246 E(kin)=47.955 temperature=2.212 | | Etotal =138.230 grad(E)=0.342 E(BOND)=47.278 E(ANGL)=35.267 | | E(DIHE)=6.944 E(IMPR)=9.637 E(VDW )=53.851 E(ELEC)=134.094 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=5.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1015339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18475.560 E(kin)=3259.846 temperature=150.367 | | Etotal =-21735.406 grad(E)=19.515 E(BOND)=1642.503 E(ANGL)=1155.390 | | E(DIHE)=4155.180 E(IMPR)=277.328 E(VDW )=1408.793 E(ELEC)=-30482.871 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=98.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18421.999 E(kin)=3266.167 temperature=150.659 | | Etotal =-21688.166 grad(E)=19.643 E(BOND)=1584.280 E(ANGL)=1167.878 | | E(DIHE)=4165.882 E(IMPR)=273.169 E(VDW )=1384.712 E(ELEC)=-30368.909 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=97.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.393 E(kin)=24.513 temperature=1.131 | | Etotal =36.011 grad(E)=0.182 E(BOND)=45.939 E(ANGL)=19.814 | | E(DIHE)=5.160 E(IMPR)=8.207 E(VDW )=15.941 E(ELEC)=51.919 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=6.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18287.930 E(kin)=3293.306 temperature=151.910 | | Etotal =-21581.236 grad(E)=19.828 E(BOND)=1597.385 E(ANGL)=1199.607 | | E(DIHE)=4167.018 E(IMPR)=276.261 E(VDW )=1322.784 E(ELEC)=-30248.306 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=94.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.993 E(kin)=46.763 temperature=2.157 | | Etotal =147.092 grad(E)=0.331 E(BOND)=48.421 E(ANGL)=42.719 | | E(DIHE)=6.222 E(IMPR)=9.470 E(VDW )=73.567 E(ELEC)=157.744 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1016846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18505.888 E(kin)=3256.059 temperature=150.192 | | Etotal =-21761.948 grad(E)=19.468 E(BOND)=1622.256 E(ANGL)=1161.595 | | E(DIHE)=4146.898 E(IMPR)=280.112 E(VDW )=1298.070 E(ELEC)=-30379.671 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=102.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18494.984 E(kin)=3255.453 temperature=150.164 | | Etotal =-21750.437 grad(E)=19.554 E(BOND)=1571.676 E(ANGL)=1170.387 | | E(DIHE)=4152.471 E(IMPR)=275.313 E(VDW )=1367.482 E(ELEC)=-30393.737 | | E(HARM)=0.000 E(CDIH)=9.299 E(NCS )=0.000 E(NOE )=96.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.861 E(kin)=17.523 temperature=0.808 | | Etotal =21.614 grad(E)=0.196 E(BOND)=44.112 E(ANGL)=14.142 | | E(DIHE)=5.964 E(IMPR)=8.976 E(VDW )=30.577 E(ELEC)=42.395 | | E(HARM)=0.000 E(CDIH)=1.979 E(NCS )=0.000 E(NOE )=5.445 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18356.948 E(kin)=3280.688 temperature=151.328 | | Etotal =-21637.636 grad(E)=19.737 E(BOND)=1588.815 E(ANGL)=1189.867 | | E(DIHE)=4162.169 E(IMPR)=275.945 E(VDW )=1337.684 E(ELEC)=-30296.783 | | E(HARM)=0.000 E(CDIH)=9.399 E(NCS )=0.000 E(NOE )=95.268 | | 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 150 steps ----------------------- | E(kin)+E(total)=177.260 E(kin)=43.343 temperature=1.999 | | Etotal =144.713 grad(E)=0.320 E(BOND)=48.565 E(ANGL)=38.380 | | E(DIHE)=9.203 E(IMPR)=9.319 E(VDW )=66.058 E(ELEC)=147.946 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=6.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18485.724 E(kin)=3222.965 temperature=148.666 | | Etotal =-21708.690 grad(E)=19.559 E(BOND)=1626.853 E(ANGL)=1167.987 | | E(DIHE)=4135.460 E(IMPR)=271.033 E(VDW )=1317.636 E(ELEC)=-30330.788 | | E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=95.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18503.139 E(kin)=3248.594 temperature=149.848 | | Etotal =-21751.733 grad(E)=19.551 E(BOND)=1570.728 E(ANGL)=1171.458 | | E(DIHE)=4146.128 E(IMPR)=278.292 E(VDW )=1290.355 E(ELEC)=-30311.880 | | E(HARM)=0.000 E(CDIH)=9.834 E(NCS )=0.000 E(NOE )=93.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.783 E(kin)=16.135 temperature=0.744 | | Etotal =18.520 grad(E)=0.096 E(BOND)=57.061 E(ANGL)=13.443 | | E(DIHE)=10.030 E(IMPR)=7.098 E(VDW )=11.285 E(ELEC)=49.333 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=1.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18393.496 E(kin)=3272.665 temperature=150.958 | | Etotal =-21666.160 grad(E)=19.690 E(BOND)=1584.293 E(ANGL)=1185.265 | | E(DIHE)=4158.159 E(IMPR)=276.532 E(VDW )=1325.852 E(ELEC)=-30300.557 | | E(HARM)=0.000 E(CDIH)=9.508 E(NCS )=0.000 E(NOE )=94.789 | | 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 200 steps ----------------------- | E(kin)+E(total)=166.097 E(kin)=40.831 temperature=1.883 | | Etotal =135.030 grad(E)=0.292 E(BOND)=51.422 E(ANGL)=34.835 | | E(DIHE)=11.701 E(IMPR)=8.875 E(VDW )=61.029 E(ELEC)=130.641 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : -0.02158 -0.02259 -0.00782 ang. mom. [amu A/ps] : -26566.20323 31530.10716 61239.41194 kin. ener. [Kcal/mol] : 0.45089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-18926.178 E(kin)=2727.331 temperature=125.804 | | Etotal =-21653.509 grad(E)=19.787 E(BOND)=1626.853 E(ANGL)=1215.117 | | E(DIHE)=4135.460 E(IMPR)=279.083 E(VDW )=1317.636 E(ELEC)=-30330.788 | | E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=95.827 | | 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 1021949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19565.878 E(kin)=2741.294 temperature=126.448 | | Etotal =-22307.172 grad(E)=18.153 E(BOND)=1502.719 E(ANGL)=1054.367 | | E(DIHE)=4143.837 E(IMPR)=236.423 E(VDW )=1309.399 E(ELEC)=-30665.561 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=105.782 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19327.616 E(kin)=2787.902 temperature=128.598 | | Etotal =-22115.517 grad(E)=18.505 E(BOND)=1471.345 E(ANGL)=1094.795 | | E(DIHE)=4148.292 E(IMPR)=251.015 E(VDW )=1314.948 E(ELEC)=-30499.477 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=95.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.240 E(kin)=43.416 temperature=2.003 | | Etotal =153.123 grad(E)=0.362 E(BOND)=53.927 E(ANGL)=35.775 | | E(DIHE)=9.508 E(IMPR)=9.932 E(VDW )=14.292 E(ELEC)=109.108 | | E(HARM)=0.000 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=4.026 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1022086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19683.666 E(kin)=2716.171 temperature=125.289 | | Etotal =-22399.837 grad(E)=17.755 E(BOND)=1512.773 E(ANGL)=1024.690 | | E(DIHE)=4152.505 E(IMPR)=253.344 E(VDW )=1485.968 E(ELEC)=-30937.922 | | E(HARM)=0.000 E(CDIH)=8.314 E(NCS )=0.000 E(NOE )=100.490 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19641.674 E(kin)=2722.928 temperature=125.601 | | Etotal =-22364.602 grad(E)=17.999 E(BOND)=1443.286 E(ANGL)=1052.460 | | E(DIHE)=4148.205 E(IMPR)=246.889 E(VDW )=1422.598 E(ELEC)=-30780.883 | | E(HARM)=0.000 E(CDIH)=8.565 E(NCS )=0.000 E(NOE )=94.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.116 E(kin)=19.095 temperature=0.881 | | Etotal =30.868 grad(E)=0.175 E(BOND)=47.278 E(ANGL)=17.526 | | E(DIHE)=4.069 E(IMPR)=8.798 E(VDW )=53.196 E(ELEC)=92.113 | | E(HARM)=0.000 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=4.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19484.645 E(kin)=2755.415 temperature=127.099 | | Etotal =-22240.060 grad(E)=18.252 E(BOND)=1457.315 E(ANGL)=1073.628 | | E(DIHE)=4148.248 E(IMPR)=248.952 E(VDW )=1368.773 E(ELEC)=-30640.180 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=94.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.648 E(kin)=46.692 temperature=2.154 | | Etotal =166.465 grad(E)=0.380 E(BOND)=52.617 E(ANGL)=35.236 | | E(DIHE)=7.313 E(IMPR)=9.606 E(VDW )=66.439 E(ELEC)=173.182 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=4.585 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1023428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19717.398 E(kin)=2717.399 temperature=125.346 | | Etotal =-22434.797 grad(E)=17.887 E(BOND)=1494.235 E(ANGL)=1046.952 | | E(DIHE)=4163.272 E(IMPR)=232.790 E(VDW )=1508.998 E(ELEC)=-30982.753 | | E(HARM)=0.000 E(CDIH)=10.770 E(NCS )=0.000 E(NOE )=90.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19722.241 E(kin)=2714.379 temperature=125.206 | | Etotal =-22436.620 grad(E)=17.885 E(BOND)=1441.546 E(ANGL)=1042.847 | | E(DIHE)=4165.054 E(IMPR)=237.045 E(VDW )=1504.299 E(ELEC)=-30927.703 | | E(HARM)=0.000 E(CDIH)=7.679 E(NCS )=0.000 E(NOE )=92.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.726 E(kin)=21.112 temperature=0.974 | | Etotal =23.936 grad(E)=0.173 E(BOND)=45.938 E(ANGL)=16.929 | | E(DIHE)=5.205 E(IMPR)=7.685 E(VDW )=12.026 E(ELEC)=43.906 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=7.540 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19563.844 E(kin)=2741.736 temperature=126.468 | | Etotal =-22305.580 grad(E)=18.130 E(BOND)=1452.059 E(ANGL)=1063.367 | | E(DIHE)=4153.850 E(IMPR)=244.983 E(VDW )=1413.948 E(ELEC)=-30736.021 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=94.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.839 E(kin)=44.455 temperature=2.051 | | Etotal =165.077 grad(E)=0.369 E(BOND)=51.033 E(ANGL)=33.672 | | E(DIHE)=10.366 E(IMPR)=10.617 E(VDW )=84.099 E(ELEC)=197.505 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=5.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19698.822 E(kin)=2686.751 temperature=123.932 | | Etotal =-22385.574 grad(E)=18.271 E(BOND)=1496.516 E(ANGL)=1064.299 | | E(DIHE)=4168.673 E(IMPR)=256.293 E(VDW )=1389.777 E(ELEC)=-30852.217 | | E(HARM)=0.000 E(CDIH)=9.448 E(NCS )=0.000 E(NOE )=81.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19711.096 E(kin)=2708.107 temperature=124.917 | | Etotal =-22419.203 grad(E)=17.916 E(BOND)=1439.224 E(ANGL)=1042.095 | | E(DIHE)=4172.214 E(IMPR)=243.757 E(VDW )=1453.173 E(ELEC)=-30864.926 | | E(HARM)=0.000 E(CDIH)=8.315 E(NCS )=0.000 E(NOE )=86.945 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.794 E(kin)=16.308 temperature=0.752 | | Etotal =17.472 grad(E)=0.159 E(BOND)=44.050 E(ANGL)=18.469 | | E(DIHE)=4.437 E(IMPR)=8.693 E(VDW )=25.649 E(ELEC)=40.863 | | E(HARM)=0.000 E(CDIH)=1.800 E(NCS )=0.000 E(NOE )=4.654 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19600.657 E(kin)=2733.329 temperature=126.080 | | Etotal =-22333.985 grad(E)=18.076 E(BOND)=1448.850 E(ANGL)=1058.049 | | E(DIHE)=4158.441 E(IMPR)=244.677 E(VDW )=1423.755 E(ELEC)=-30768.247 | | E(HARM)=0.000 E(CDIH)=8.103 E(NCS )=0.000 E(NOE )=92.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.900 E(kin)=41.961 temperature=1.936 | | Etotal =151.442 grad(E)=0.342 E(BOND)=49.692 E(ANGL)=31.945 | | E(DIHE)=12.196 E(IMPR)=10.184 E(VDW )=75.877 E(ELEC)=181.078 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=6.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : -0.01642 -0.00328 -0.01134 ang. mom. [amu A/ps] : 47907.56852 5355.28600 -75995.51794 kin. ener. [Kcal/mol] : 0.17777 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-20152.907 E(kin)=2193.685 temperature=101.188 | | Etotal =-22346.592 grad(E)=18.414 E(BOND)=1496.516 E(ANGL)=1103.280 | | E(DIHE)=4168.673 E(IMPR)=256.293 E(VDW )=1389.777 E(ELEC)=-30852.217 | | E(HARM)=0.000 E(CDIH)=9.448 E(NCS )=0.000 E(NOE )=81.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1027641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20770.853 E(kin)=2196.942 temperature=101.338 | | Etotal =-22967.795 grad(E)=16.631 E(BOND)=1365.951 E(ANGL)=909.145 | | E(DIHE)=4163.449 E(IMPR)=218.961 E(VDW )=1501.299 E(ELEC)=-31233.788 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=100.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20547.359 E(kin)=2243.048 temperature=103.465 | | Etotal =-22790.407 grad(E)=16.951 E(BOND)=1349.160 E(ANGL)=966.967 | | E(DIHE)=4168.774 E(IMPR)=222.626 E(VDW )=1410.232 E(ELEC)=-31007.149 | | E(HARM)=0.000 E(CDIH)=8.372 E(NCS )=0.000 E(NOE )=90.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.114 E(kin)=43.873 temperature=2.024 | | Etotal =159.876 grad(E)=0.434 E(BOND)=45.867 E(ANGL)=41.121 | | E(DIHE)=4.128 E(IMPR)=7.911 E(VDW )=31.918 E(ELEC)=124.031 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=7.130 | | 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 1027883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20894.235 E(kin)=2180.172 temperature=100.565 | | Etotal =-23074.408 grad(E)=16.333 E(BOND)=1361.253 E(ANGL)=885.651 | | E(DIHE)=4163.745 E(IMPR)=212.036 E(VDW )=1581.503 E(ELEC)=-31377.976 | | E(HARM)=0.000 E(CDIH)=7.921 E(NCS )=0.000 E(NOE )=91.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20847.045 E(kin)=2182.268 temperature=100.662 | | Etotal =-23029.312 grad(E)=16.398 E(BOND)=1319.769 E(ANGL)=919.709 | | E(DIHE)=4159.749 E(IMPR)=208.424 E(VDW )=1579.801 E(ELEC)=-31317.068 | | E(HARM)=0.000 E(CDIH)=7.735 E(NCS )=0.000 E(NOE )=92.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.597 E(kin)=16.095 temperature=0.742 | | Etotal =34.660 grad(E)=0.170 E(BOND)=37.994 E(ANGL)=13.939 | | E(DIHE)=3.132 E(IMPR)=5.364 E(VDW )=26.925 E(ELEC)=60.168 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=7.124 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20697.202 E(kin)=2212.658 temperature=102.063 | | Etotal =-22909.860 grad(E)=16.674 E(BOND)=1334.464 E(ANGL)=943.338 | | E(DIHE)=4164.261 E(IMPR)=215.525 E(VDW )=1495.016 E(ELEC)=-31162.109 | | E(HARM)=0.000 E(CDIH)=8.054 E(NCS )=0.000 E(NOE )=91.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=203.814 E(kin)=44.894 temperature=2.071 | | Etotal =166.282 grad(E)=0.430 E(BOND)=44.605 E(ANGL)=38.742 | | E(DIHE)=5.813 E(IMPR)=9.803 E(VDW )=89.779 E(ELEC)=183.069 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=7.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1029303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20873.171 E(kin)=2168.065 temperature=100.006 | | Etotal =-23041.235 grad(E)=16.350 E(BOND)=1334.086 E(ANGL)=905.491 | | E(DIHE)=4153.468 E(IMPR)=211.301 E(VDW )=1551.580 E(ELEC)=-31295.564 | | E(HARM)=0.000 E(CDIH)=6.749 E(NCS )=0.000 E(NOE )=91.653 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20897.134 E(kin)=2164.969 temperature=99.864 | | Etotal =-23062.104 grad(E)=16.303 E(BOND)=1306.400 E(ANGL)=915.821 | | E(DIHE)=4152.593 E(IMPR)=210.917 E(VDW )=1538.864 E(ELEC)=-31278.635 | | E(HARM)=0.000 E(CDIH)=7.116 E(NCS )=0.000 E(NOE )=84.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.059 E(kin)=12.907 temperature=0.595 | | Etotal =17.563 grad(E)=0.099 E(BOND)=38.102 E(ANGL)=11.699 | | E(DIHE)=3.559 E(IMPR)=4.818 E(VDW )=18.161 E(ELEC)=42.429 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=3.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20763.846 E(kin)=2196.762 temperature=101.330 | | Etotal =-22960.608 grad(E)=16.551 E(BOND)=1325.109 E(ANGL)=934.166 | | E(DIHE)=4160.372 E(IMPR)=213.989 E(VDW )=1509.632 E(ELEC)=-31200.951 | | E(HARM)=0.000 E(CDIH)=7.741 E(NCS )=0.000 E(NOE )=89.333 | | 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 150 steps ----------------------- | E(kin)+E(total)=191.338 E(kin)=43.641 temperature=2.013 | | Etotal =153.905 grad(E)=0.396 E(BOND)=44.557 E(ANGL)=34.850 | | E(DIHE)=7.550 E(IMPR)=8.748 E(VDW )=76.881 E(ELEC)=161.122 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=7.003 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1031022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20869.205 E(kin)=2158.018 temperature=99.543 | | Etotal =-23027.223 grad(E)=16.464 E(BOND)=1354.211 E(ANGL)=929.177 | | E(DIHE)=4143.344 E(IMPR)=197.194 E(VDW )=1579.638 E(ELEC)=-31322.791 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=86.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20877.500 E(kin)=2167.476 temperature=99.979 | | Etotal =-23044.976 grad(E)=16.357 E(BOND)=1315.323 E(ANGL)=918.475 | | E(DIHE)=4147.108 E(IMPR)=209.867 E(VDW )=1553.583 E(ELEC)=-31284.502 | | E(HARM)=0.000 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=88.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.004 E(kin)=10.139 temperature=0.468 | | Etotal =11.263 grad(E)=0.107 E(BOND)=38.018 E(ANGL)=13.896 | | E(DIHE)=9.355 E(IMPR)=7.046 E(VDW )=9.926 E(ELEC)=34.043 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=2.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20792.260 E(kin)=2189.440 temperature=100.992 | | Etotal =-22981.700 grad(E)=16.502 E(BOND)=1322.663 E(ANGL)=930.243 | | E(DIHE)=4157.056 E(IMPR)=212.958 E(VDW )=1520.620 E(ELEC)=-31221.839 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=89.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.875 E(kin)=40.186 temperature=1.854 | | Etotal =138.316 grad(E)=0.357 E(BOND)=43.224 E(ANGL)=31.707 | | E(DIHE)=9.880 E(IMPR)=8.543 E(VDW )=69.425 E(ELEC)=145.151 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=6.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : 0.00827 0.00858 -0.00991 ang. mom. [amu A/ps] : -91771.30715-148196.11279 52063.53975 kin. ener. [Kcal/mol] : 0.10435 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-21396.742 E(kin)=1630.482 temperature=75.209 | | Etotal =-23027.223 grad(E)=16.464 E(BOND)=1354.211 E(ANGL)=929.177 | | E(DIHE)=4143.344 E(IMPR)=197.194 E(VDW )=1579.638 E(ELEC)=-31322.791 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=86.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033173 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21985.361 E(kin)=1663.510 temperature=76.733 | | Etotal =-23648.871 grad(E)=14.273 E(BOND)=1186.019 E(ANGL)=797.917 | | E(DIHE)=4145.327 E(IMPR)=177.278 E(VDW )=1597.738 E(ELEC)=-31639.931 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=81.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21769.163 E(kin)=1697.752 temperature=78.312 | | Etotal =-23466.915 grad(E)=14.862 E(BOND)=1199.048 E(ANGL)=825.110 | | E(DIHE)=4139.033 E(IMPR)=188.903 E(VDW )=1559.923 E(ELEC)=-31470.498 | | E(HARM)=0.000 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=85.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.032 E(kin)=41.574 temperature=1.918 | | Etotal =149.130 grad(E)=0.463 E(BOND)=34.793 E(ANGL)=33.188 | | E(DIHE)=7.312 E(IMPR)=7.211 E(VDW )=28.207 E(ELEC)=119.306 | | E(HARM)=0.000 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=3.914 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1033451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22074.824 E(kin)=1637.582 temperature=75.537 | | Etotal =-23712.407 grad(E)=14.205 E(BOND)=1204.723 E(ANGL)=779.425 | | E(DIHE)=4150.305 E(IMPR)=174.107 E(VDW )=1711.419 E(ELEC)=-31829.668 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=91.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22033.043 E(kin)=1636.164 temperature=75.471 | | Etotal =-23669.208 grad(E)=14.315 E(BOND)=1174.555 E(ANGL)=793.223 | | E(DIHE)=4151.489 E(IMPR)=182.331 E(VDW )=1661.914 E(ELEC)=-31722.894 | | E(HARM)=0.000 E(CDIH)=6.342 E(NCS )=0.000 E(NOE )=83.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.698 E(kin)=13.810 temperature=0.637 | | Etotal =27.195 grad(E)=0.155 E(BOND)=28.023 E(ANGL)=9.757 | | E(DIHE)=4.538 E(IMPR)=4.692 E(VDW )=30.802 E(ELEC)=63.889 | | E(HARM)=0.000 E(CDIH)=0.956 E(NCS )=0.000 E(NOE )=4.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21901.103 E(kin)=1666.958 temperature=76.892 | | Etotal =-23568.061 grad(E)=14.589 E(BOND)=1186.801 E(ANGL)=809.167 | | E(DIHE)=4145.261 E(IMPR)=185.617 E(VDW )=1610.919 E(ELEC)=-31596.696 | | E(HARM)=0.000 E(CDIH)=6.192 E(NCS )=0.000 E(NOE )=84.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.106 E(kin)=43.678 temperature=2.015 | | Etotal =147.378 grad(E)=0.440 E(BOND)=33.881 E(ANGL)=29.198 | | E(DIHE)=8.707 E(IMPR)=6.914 E(VDW )=58.930 E(ELEC)=158.379 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=4.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22083.052 E(kin)=1636.975 temperature=75.509 | | Etotal =-23720.026 grad(E)=14.147 E(BOND)=1186.164 E(ANGL)=788.563 | | E(DIHE)=4140.543 E(IMPR)=183.465 E(VDW )=1656.375 E(ELEC)=-31764.871 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=84.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22092.685 E(kin)=1627.035 temperature=75.050 | | Etotal =-23719.720 grad(E)=14.186 E(BOND)=1172.504 E(ANGL)=790.660 | | E(DIHE)=4144.496 E(IMPR)=175.892 E(VDW )=1714.300 E(ELEC)=-31809.133 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=85.007 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.902 E(kin)=13.684 temperature=0.631 | | Etotal =14.042 grad(E)=0.121 E(BOND)=24.316 E(ANGL)=10.861 | | E(DIHE)=3.360 E(IMPR)=4.349 E(VDW )=19.187 E(ELEC)=32.136 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=5.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21964.964 E(kin)=1653.650 temperature=76.278 | | Etotal =-23618.614 grad(E)=14.454 E(BOND)=1182.036 E(ANGL)=802.998 | | E(DIHE)=4145.006 E(IMPR)=182.375 E(VDW )=1645.379 E(ELEC)=-31667.508 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=84.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.425 E(kin)=41.091 temperature=1.895 | | Etotal =140.204 grad(E)=0.413 E(BOND)=31.745 E(ANGL)=26.149 | | E(DIHE)=7.378 E(IMPR)=7.693 E(VDW )=69.375 E(ELEC)=164.607 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22047.659 E(kin)=1618.860 temperature=74.673 | | Etotal =-23666.519 grad(E)=14.370 E(BOND)=1196.682 E(ANGL)=814.884 | | E(DIHE)=4139.194 E(IMPR)=183.625 E(VDW )=1584.038 E(ELEC)=-31676.636 | | E(HARM)=0.000 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=84.215 | | 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)=-22067.165 E(kin)=1621.420 temperature=74.791 | | Etotal =-23688.584 grad(E)=14.226 E(BOND)=1169.063 E(ANGL)=798.242 | | E(DIHE)=4142.825 E(IMPR)=179.837 E(VDW )=1592.497 E(ELEC)=-31663.764 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=85.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.636 E(kin)=12.085 temperature=0.557 | | Etotal =18.239 grad(E)=0.085 E(BOND)=22.530 E(ANGL)=12.619 | | E(DIHE)=3.081 E(IMPR)=4.571 E(VDW )=22.682 E(ELEC)=27.805 | | E(HARM)=0.000 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=2.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21990.514 E(kin)=1645.593 temperature=75.906 | | Etotal =-23636.107 grad(E)=14.397 E(BOND)=1178.792 E(ANGL)=801.809 | | E(DIHE)=4144.460 E(IMPR)=181.741 E(VDW )=1632.159 E(ELEC)=-31666.572 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=85.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.406 E(kin)=38.700 temperature=1.785 | | Etotal =125.475 grad(E)=0.373 E(BOND)=30.237 E(ANGL)=23.598 | | E(DIHE)=6.640 E(IMPR)=7.129 E(VDW )=65.289 E(ELEC)=143.240 | | E(HARM)=0.000 E(CDIH)=1.109 E(NCS )=0.000 E(NOE )=4.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : -0.00796 0.01263 0.00136 ang. mom. [amu A/ps] : -47043.71285 132494.84418 87468.33664 kin. ener. [Kcal/mol] : 0.09770 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-22588.263 E(kin)=1078.256 temperature=49.737 | | Etotal =-23666.519 grad(E)=14.370 E(BOND)=1196.682 E(ANGL)=814.884 | | E(DIHE)=4139.194 E(IMPR)=183.625 E(VDW )=1584.038 E(ELEC)=-31676.636 | | E(HARM)=0.000 E(CDIH)=7.479 E(NCS )=0.000 E(NOE )=84.215 | | 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 1034720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23176.455 E(kin)=1097.378 temperature=50.619 | | Etotal =-24273.833 grad(E)=11.831 E(BOND)=1052.195 E(ANGL)=677.670 | | E(DIHE)=4136.438 E(IMPR)=150.395 E(VDW )=1647.098 E(ELEC)=-32026.362 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=83.729 | | 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)=-22959.365 E(kin)=1155.467 temperature=53.298 | | Etotal =-24114.833 grad(E)=12.247 E(BOND)=1061.377 E(ANGL)=701.042 | | E(DIHE)=4139.303 E(IMPR)=151.783 E(VDW )=1582.306 E(ELEC)=-31837.374 | | E(HARM)=0.000 E(CDIH)=6.661 E(NCS )=0.000 E(NOE )=80.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.697 E(kin)=40.245 temperature=1.856 | | Etotal =145.318 grad(E)=0.547 E(BOND)=26.832 E(ANGL)=28.668 | | E(DIHE)=2.327 E(IMPR)=7.261 E(VDW )=28.585 E(ELEC)=115.443 | | E(HARM)=0.000 E(CDIH)=1.166 E(NCS )=0.000 E(NOE )=2.455 | | 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 1035163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035996 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23253.046 E(kin)=1090.024 temperature=50.280 | | Etotal =-24343.070 grad(E)=11.396 E(BOND)=1058.664 E(ANGL)=646.338 | | E(DIHE)=4139.402 E(IMPR)=141.709 E(VDW )=1760.768 E(ELEC)=-32178.577 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=83.217 | | 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)=-23226.761 E(kin)=1092.697 temperature=50.403 | | Etotal =-24319.458 grad(E)=11.573 E(BOND)=1038.681 E(ANGL)=666.677 | | E(DIHE)=4138.717 E(IMPR)=145.188 E(VDW )=1732.544 E(ELEC)=-32128.800 | | E(HARM)=0.000 E(CDIH)=5.594 E(NCS )=0.000 E(NOE )=81.942 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.252 E(kin)=13.211 temperature=0.609 | | Etotal =21.961 grad(E)=0.208 E(BOND)=16.641 E(ANGL)=11.336 | | E(DIHE)=2.812 E(IMPR)=2.833 E(VDW )=38.458 E(ELEC)=56.246 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=3.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23093.063 E(kin)=1124.082 temperature=51.851 | | Etotal =-24217.145 grad(E)=11.910 E(BOND)=1050.029 E(ANGL)=683.859 | | E(DIHE)=4139.010 E(IMPR)=148.485 E(VDW )=1657.425 E(ELEC)=-31983.087 | | E(HARM)=0.000 E(CDIH)=6.127 E(NCS )=0.000 E(NOE )=81.005 | | 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 100 steps ----------------------- | E(kin)+E(total)=183.667 E(kin)=43.383 temperature=2.001 | | Etotal =145.834 grad(E)=0.534 E(BOND)=25.044 E(ANGL)=27.757 | | E(DIHE)=2.598 E(IMPR)=6.423 E(VDW )=82.407 E(ELEC)=171.691 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=2.935 | | 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 1036929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23248.596 E(kin)=1103.387 temperature=50.896 | | Etotal =-24351.983 grad(E)=11.291 E(BOND)=1049.398 E(ANGL)=658.203 | | E(DIHE)=4131.698 E(IMPR)=131.641 E(VDW )=1704.237 E(ELEC)=-32110.674 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=78.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23253.384 E(kin)=1083.659 temperature=49.986 | | Etotal =-24337.044 grad(E)=11.502 E(BOND)=1035.286 E(ANGL)=654.349 | | E(DIHE)=4137.495 E(IMPR)=147.160 E(VDW )=1741.306 E(ELEC)=-32139.276 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=81.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.738 E(kin)=10.539 temperature=0.486 | | Etotal =10.639 grad(E)=0.138 E(BOND)=19.580 E(ANGL)=6.682 | | E(DIHE)=2.783 E(IMPR)=3.772 E(VDW )=15.992 E(ELEC)=23.436 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=2.385 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-23146.504 E(kin)=1110.608 temperature=51.229 | | Etotal =-24257.112 grad(E)=11.774 E(BOND)=1045.115 E(ANGL)=674.023 | | E(DIHE)=4138.505 E(IMPR)=148.044 E(VDW )=1685.386 E(ELEC)=-32035.150 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=81.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.938 E(kin)=40.680 temperature=1.876 | | Etotal =131.950 grad(E)=0.483 E(BOND)=24.377 E(ANGL)=26.871 | | E(DIHE)=2.755 E(IMPR)=5.713 E(VDW )=78.588 E(ELEC)=158.921 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=2.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1037684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23208.280 E(kin)=1074.290 temperature=49.554 | | Etotal =-24282.570 grad(E)=11.705 E(BOND)=1053.997 E(ANGL)=676.606 | | E(DIHE)=4133.243 E(IMPR)=145.159 E(VDW )=1701.870 E(ELEC)=-32076.687 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=78.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23228.058 E(kin)=1078.732 temperature=49.759 | | Etotal =-24306.790 grad(E)=11.567 E(BOND)=1037.089 E(ANGL)=659.902 | | E(DIHE)=4129.368 E(IMPR)=147.184 E(VDW )=1687.857 E(ELEC)=-32051.467 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=78.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.330 E(kin)=6.711 temperature=0.310 | | Etotal =13.351 grad(E)=0.081 E(BOND)=15.656 E(ANGL)=8.547 | | E(DIHE)=2.658 E(IMPR)=3.974 E(VDW )=11.885 E(ELEC)=22.572 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=2.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23166.892 E(kin)=1102.639 temperature=50.861 | | Etotal =-24269.531 grad(E)=11.722 E(BOND)=1043.108 E(ANGL)=670.493 | | E(DIHE)=4136.221 E(IMPR)=147.829 E(VDW )=1686.004 E(ELEC)=-32039.229 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=80.285 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.792 E(kin)=37.986 temperature=1.752 | | Etotal =116.470 grad(E)=0.430 E(BOND)=22.782 E(ANGL)=24.437 | | E(DIHE)=4.808 E(IMPR)=5.344 E(VDW )=68.327 E(ELEC)=138.272 | | E(HARM)=0.000 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=3.089 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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 7273 SELRPN: 1477 atoms have been selected out of 7273 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 7273 SELRPN: 1477 atoms have been selected out of 7273 SELRPN: 1477 atoms have been selected out of 7273 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 SELRPN: 7273 atoms have been selected out of 7273 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 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 SELRPN: 8 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 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 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 SELRPN: 26 atoms have been selected out of 7273 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 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 SELRPN: 2 atoms have been selected out of 7273 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 170 atoms have been selected out of 7273 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 SELRPN: 188 atoms have been selected out of 7273 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7273 atoms have been selected out of 7273 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= 21819 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 velocity [A/ps] : -0.00818 0.01011 0.00018 ang. mom. [amu A/ps] : 95192.84591 58748.24205 46902.08919 kin. ener. [Kcal/mol] : 0.07348 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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)=-23736.488 E(kin)=546.082 temperature=25.189 | | Etotal =-24282.570 grad(E)=11.705 E(BOND)=1053.997 E(ANGL)=676.606 | | E(DIHE)=4133.243 E(IMPR)=145.159 E(VDW )=1701.870 E(ELEC)=-32076.687 | | E(HARM)=0.000 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=78.761 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24333.097 E(kin)=565.705 temperature=26.094 | | Etotal =-24898.802 grad(E)=8.116 E(BOND)=912.117 E(ANGL)=533.601 | | E(DIHE)=4125.501 E(IMPR)=106.114 E(VDW )=1735.745 E(ELEC)=-32395.301 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=78.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24122.698 E(kin)=614.489 temperature=28.345 | | Etotal =-24737.187 grad(E)=8.876 E(BOND)=924.051 E(ANGL)=560.558 | | E(DIHE)=4122.910 E(IMPR)=122.116 E(VDW )=1671.245 E(ELEC)=-32217.691 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=75.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.969 E(kin)=42.659 temperature=1.968 | | Etotal =143.178 grad(E)=0.723 E(BOND)=26.982 E(ANGL)=29.184 | | E(DIHE)=2.265 E(IMPR)=6.868 E(VDW )=32.333 E(ELEC)=104.170 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24398.314 E(kin)=543.744 temperature=25.081 | | Etotal =-24942.058 grad(E)=7.737 E(BOND)=916.183 E(ANGL)=519.387 | | E(DIHE)=4126.889 E(IMPR)=109.642 E(VDW )=1818.551 E(ELEC)=-32511.651 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=73.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24377.723 E(kin)=549.172 temperature=25.332 | | Etotal =-24926.896 grad(E)=8.007 E(BOND)=901.763 E(ANGL)=525.880 | | E(DIHE)=4123.584 E(IMPR)=114.882 E(VDW )=1797.352 E(ELEC)=-32472.534 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=77.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.936 E(kin)=11.299 temperature=0.521 | | Etotal =17.212 grad(E)=0.274 E(BOND)=16.975 E(ANGL)=7.956 | | E(DIHE)=3.108 E(IMPR)=2.856 E(VDW )=23.288 E(ELEC)=35.349 | | E(HARM)=0.000 E(CDIH)=0.466 E(NCS )=0.000 E(NOE )=2.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24250.211 E(kin)=581.831 temperature=26.838 | | Etotal =-24832.041 grad(E)=8.441 E(BOND)=912.907 E(ANGL)=543.219 | | E(DIHE)=4123.247 E(IMPR)=118.499 E(VDW )=1734.298 E(ELEC)=-32345.113 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=76.153 | | 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 100 steps ----------------------- | E(kin)+E(total)=180.098 E(kin)=45.170 temperature=2.084 | | Etotal =139.267 grad(E)=0.699 E(BOND)=25.145 E(ANGL)=27.534 | | E(DIHE)=2.740 E(IMPR)=6.383 E(VDW )=69.062 E(ELEC)=149.287 | | E(HARM)=0.000 E(CDIH)=0.508 E(NCS )=0.000 E(NOE )=2.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24382.609 E(kin)=548.666 temperature=25.308 | | Etotal =-24931.275 grad(E)=7.880 E(BOND)=913.108 E(ANGL)=525.029 | | E(DIHE)=4126.311 E(IMPR)=117.205 E(VDW )=1783.711 E(ELEC)=-32476.940 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=76.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24390.269 E(kin)=540.322 temperature=24.923 | | Etotal =-24930.591 grad(E)=7.974 E(BOND)=901.594 E(ANGL)=534.021 | | E(DIHE)=4127.856 E(IMPR)=112.135 E(VDW )=1815.349 E(ELEC)=-32503.125 | | E(HARM)=0.000 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=76.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.376 E(kin)=7.166 temperature=0.331 | | Etotal =8.628 grad(E)=0.182 E(BOND)=13.427 E(ANGL)=5.914 | | E(DIHE)=2.993 E(IMPR)=2.772 E(VDW )=13.196 E(ELEC)=21.705 | | E(HARM)=0.000 E(CDIH)=0.782 E(NCS )=0.000 E(NOE )=2.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24296.897 E(kin)=567.994 temperature=26.200 | | Etotal =-24864.891 grad(E)=8.285 E(BOND)=909.136 E(ANGL)=540.153 | | E(DIHE)=4124.783 E(IMPR)=116.378 E(VDW )=1761.315 E(ELEC)=-32397.784 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=76.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.211 E(kin)=41.955 temperature=1.935 | | Etotal =122.936 grad(E)=0.620 E(BOND)=22.584 E(ANGL)=23.149 | | E(DIHE)=3.566 E(IMPR)=6.223 E(VDW )=68.539 E(ELEC)=143.399 | | E(HARM)=0.000 E(CDIH)=0.658 E(NCS )=0.000 E(NOE )=2.512 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1040729 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24343.811 E(kin)=527.729 temperature=24.343 | | Etotal =-24871.540 grad(E)=8.383 E(BOND)=927.858 E(ANGL)=549.994 | | E(DIHE)=4129.252 E(IMPR)=115.802 E(VDW )=1766.648 E(ELEC)=-32435.345 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=69.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24366.344 E(kin)=537.075 temperature=24.774 | | Etotal =-24903.419 grad(E)=8.063 E(BOND)=902.074 E(ANGL)=535.047 | | E(DIHE)=4130.754 E(IMPR)=113.105 E(VDW )=1760.665 E(ELEC)=-32422.842 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=72.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.208 E(kin)=5.880 temperature=0.271 | | Etotal =13.701 grad(E)=0.113 E(BOND)=14.275 E(ANGL)=5.619 | | E(DIHE)=1.876 E(IMPR)=2.329 E(VDW )=8.766 E(ELEC)=24.222 | | E(HARM)=0.000 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=2.309 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24314.259 E(kin)=560.265 temperature=25.843 | | Etotal =-24874.523 grad(E)=8.230 E(BOND)=907.370 E(ANGL)=538.876 | | E(DIHE)=4126.276 E(IMPR)=115.560 E(VDW )=1761.153 E(ELEC)=-32404.048 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=75.256 | | 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 200 steps ----------------------- | E(kin)+E(total)=142.925 E(kin)=38.834 temperature=1.791 | | Etotal =107.983 grad(E)=0.549 E(BOND)=21.044 E(ANGL)=20.364 | | E(DIHE)=4.135 E(IMPR)=5.693 E(VDW )=59.519 E(ELEC)=125.247 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=2.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.82315 3.63528 -12.25290 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= 21819 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24871.540 grad(E)=8.383 E(BOND)=927.858 E(ANGL)=549.994 | | E(DIHE)=4129.252 E(IMPR)=115.802 E(VDW )=1766.648 E(ELEC)=-32435.345 | | E(HARM)=0.000 E(CDIH)=5.073 E(NCS )=0.000 E(NOE )=69.179 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24879.823 grad(E)=8.185 E(BOND)=923.880 E(ANGL)=546.567 | | E(DIHE)=4129.228 E(IMPR)=114.915 E(VDW )=1766.532 E(ELEC)=-32435.173 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=69.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-24945.430 grad(E)=6.498 E(BOND)=891.602 E(ANGL)=519.528 | | E(DIHE)=4129.047 E(IMPR)=108.416 E(VDW )=1765.548 E(ELEC)=-32433.626 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=69.128 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25048.373 grad(E)=4.852 E(BOND)=827.968 E(ANGL)=478.835 | | E(DIHE)=4128.937 E(IMPR)=107.134 E(VDW )=1762.900 E(ELEC)=-32428.108 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=69.003 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25075.756 grad(E)=6.861 E(BOND)=797.224 E(ANGL)=468.722 | | E(DIHE)=4128.754 E(IMPR)=119.237 E(VDW )=1760.613 E(ELEC)=-32424.000 | | E(HARM)=0.000 E(CDIH)=4.746 E(NCS )=0.000 E(NOE )=68.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25086.900 grad(E)=4.128 E(BOND)=804.788 E(ANGL)=471.062 | | E(DIHE)=4128.771 E(IMPR)=98.814 E(VDW )=1761.335 E(ELEC)=-32425.438 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=68.961 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25126.654 grad(E)=2.482 E(BOND)=785.692 E(ANGL)=458.756 | | E(DIHE)=4128.503 E(IMPR)=91.976 E(VDW )=1758.997 E(ELEC)=-32424.099 | | E(HARM)=0.000 E(CDIH)=4.598 E(NCS )=0.000 E(NOE )=68.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25135.495 grad(E)=3.051 E(BOND)=780.717 E(ANGL)=454.091 | | E(DIHE)=4128.422 E(IMPR)=93.493 E(VDW )=1757.473 E(ELEC)=-32423.108 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=68.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-25141.815 grad(E)=5.227 E(BOND)=774.203 E(ANGL)=447.816 | | E(DIHE)=4128.897 E(IMPR)=104.362 E(VDW )=1754.472 E(ELEC)=-32424.873 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=68.820 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25150.563 grad(E)=2.658 E(BOND)=775.665 E(ANGL)=449.666 | | E(DIHE)=4128.649 E(IMPR)=90.522 E(VDW )=1755.707 E(ELEC)=-32424.108 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=68.853 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25168.038 grad(E)=1.993 E(BOND)=769.933 E(ANGL)=445.022 | | E(DIHE)=4128.929 E(IMPR)=87.615 E(VDW )=1753.681 E(ELEC)=-32426.555 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=68.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-25174.789 grad(E)=2.997 E(BOND)=767.836 E(ANGL)=442.222 | | E(DIHE)=4129.334 E(IMPR)=90.060 E(VDW )=1751.601 E(ELEC)=-32429.292 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=68.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25188.162 grad(E)=4.229 E(BOND)=765.845 E(ANGL)=437.966 | | E(DIHE)=4128.744 E(IMPR)=95.008 E(VDW )=1748.025 E(ELEC)=-32437.193 | | E(HARM)=0.000 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=68.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-25191.522 grad(E)=2.769 E(BOND)=765.248 E(ANGL)=438.437 | | E(DIHE)=4128.882 E(IMPR)=88.214 E(VDW )=1749.024 E(ELEC)=-32434.755 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=68.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25208.669 grad(E)=1.940 E(BOND)=762.737 E(ANGL)=435.390 | | E(DIHE)=4128.132 E(IMPR)=86.246 E(VDW )=1746.925 E(ELEC)=-32441.425 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=68.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25209.391 grad(E)=2.326 E(BOND)=763.007 E(ANGL)=435.231 | | E(DIHE)=4127.982 E(IMPR)=87.678 E(VDW )=1746.470 E(ELEC)=-32443.096 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=68.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25227.267 grad(E)=1.707 E(BOND)=763.089 E(ANGL)=431.255 | | E(DIHE)=4127.900 E(IMPR)=84.697 E(VDW )=1744.336 E(ELEC)=-32451.937 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=68.791 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25231.039 grad(E)=2.409 E(BOND)=765.921 E(ANGL)=430.056 | | E(DIHE)=4128.013 E(IMPR)=86.643 E(VDW )=1743.084 E(ELEC)=-32458.244 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=68.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25250.860 grad(E)=2.889 E(BOND)=770.355 E(ANGL)=425.975 | | E(DIHE)=4127.957 E(IMPR)=89.187 E(VDW )=1740.394 E(ELEC)=-32478.585 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=69.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25251.003 grad(E)=2.656 E(BOND)=769.563 E(ANGL)=425.934 | | E(DIHE)=4127.947 E(IMPR)=88.194 E(VDW )=1740.549 E(ELEC)=-32476.999 | | E(HARM)=0.000 E(CDIH)=4.694 E(NCS )=0.000 E(NOE )=69.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-25261.080 grad(E)=3.634 E(BOND)=776.918 E(ANGL)=426.042 | | E(DIHE)=4126.851 E(IMPR)=93.410 E(VDW )=1738.782 E(ELEC)=-32497.255 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=69.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25264.356 grad(E)=2.265 E(BOND)=773.190 E(ANGL)=425.300 | | E(DIHE)=4127.179 E(IMPR)=87.305 E(VDW )=1739.206 E(ELEC)=-32490.559 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=69.347 | | 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 =-25276.689 grad(E)=1.592 E(BOND)=774.399 E(ANGL)=423.820 | | E(DIHE)=4127.034 E(IMPR)=85.882 E(VDW )=1738.119 E(ELEC)=-32500.038 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=69.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-25277.667 grad(E)=2.015 E(BOND)=775.986 E(ANGL)=423.857 | | E(DIHE)=4127.014 E(IMPR)=87.048 E(VDW )=1737.820 E(ELEC)=-32503.555 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=69.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25283.298 grad(E)=2.740 E(BOND)=778.155 E(ANGL)=423.124 | | E(DIHE)=4126.744 E(IMPR)=88.808 E(VDW )=1737.560 E(ELEC)=-32512.156 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=69.996 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-25284.854 grad(E)=1.758 E(BOND)=776.890 E(ANGL)=423.021 | | E(DIHE)=4126.817 E(IMPR)=85.904 E(VDW )=1737.584 E(ELEC)=-32509.429 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=69.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25292.459 grad(E)=1.366 E(BOND)=775.353 E(ANGL)=421.703 | | E(DIHE)=4126.487 E(IMPR)=85.080 E(VDW )=1737.290 E(ELEC)=-32512.900 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=69.998 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-25293.824 grad(E)=1.937 E(BOND)=775.208 E(ANGL)=421.359 | | E(DIHE)=4126.313 E(IMPR)=86.549 E(VDW )=1737.192 E(ELEC)=-32515.112 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=70.070 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-25302.574 grad(E)=2.090 E(BOND)=772.896 E(ANGL)=420.636 | | E(DIHE)=4126.267 E(IMPR)=86.284 E(VDW )=1737.010 E(ELEC)=-32520.511 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=70.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25302.580 grad(E)=2.040 E(BOND)=772.911 E(ANGL)=420.625 | | E(DIHE)=4126.267 E(IMPR)=86.153 E(VDW )=1737.008 E(ELEC)=-32520.382 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=70.113 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25312.234 grad(E)=1.512 E(BOND)=770.314 E(ANGL)=420.788 | | E(DIHE)=4126.165 E(IMPR)=84.911 E(VDW )=1736.761 E(ELEC)=-32525.855 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=70.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25312.337 grad(E)=1.668 E(BOND)=770.251 E(ANGL)=420.946 | | E(DIHE)=4126.165 E(IMPR)=85.344 E(VDW )=1736.765 E(ELEC)=-32526.477 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=70.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25320.603 grad(E)=1.087 E(BOND)=767.747 E(ANGL)=420.293 | | E(DIHE)=4125.867 E(IMPR)=84.551 E(VDW )=1736.863 E(ELEC)=-32530.343 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=70.025 | | 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= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25321.240 grad(E)=1.353 E(BOND)=767.649 E(ANGL)=420.480 | | E(DIHE)=4125.792 E(IMPR)=85.263 E(VDW )=1736.974 E(ELEC)=-32531.749 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=70.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-25326.903 grad(E)=1.596 E(BOND)=765.446 E(ANGL)=419.721 | | E(DIHE)=4125.624 E(IMPR)=85.534 E(VDW )=1737.167 E(ELEC)=-32534.702 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=69.960 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25326.909 grad(E)=1.543 E(BOND)=765.476 E(ANGL)=419.717 | | E(DIHE)=4125.628 E(IMPR)=85.411 E(VDW )=1737.156 E(ELEC)=-32534.605 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=69.961 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25332.875 grad(E)=1.529 E(BOND)=764.001 E(ANGL)=419.533 | | E(DIHE)=4125.571 E(IMPR)=84.944 E(VDW )=1737.546 E(ELEC)=-32538.888 | | E(HARM)=0.000 E(CDIH)=4.505 E(NCS )=0.000 E(NOE )=69.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25332.892 grad(E)=1.612 E(BOND)=763.979 E(ANGL)=419.566 | | E(DIHE)=4125.570 E(IMPR)=85.117 E(VDW )=1737.576 E(ELEC)=-32539.125 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=69.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-25340.099 grad(E)=1.468 E(BOND)=763.364 E(ANGL)=419.846 | | E(DIHE)=4125.441 E(IMPR)=84.544 E(VDW )=1738.509 E(ELEC)=-32546.218 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=69.895 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25340.413 grad(E)=1.798 E(BOND)=763.559 E(ANGL)=420.167 | | E(DIHE)=4125.419 E(IMPR)=85.252 E(VDW )=1738.799 E(ELEC)=-32548.034 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=69.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-25345.494 grad(E)=2.031 E(BOND)=765.658 E(ANGL)=421.297 | | E(DIHE)=4125.139 E(IMPR)=86.432 E(VDW )=1740.479 E(ELEC)=-32558.925 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=69.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-25346.091 grad(E)=1.470 E(BOND)=764.838 E(ANGL)=420.819 | | E(DIHE)=4125.197 E(IMPR)=84.888 E(VDW )=1740.019 E(ELEC)=-32556.265 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=69.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25351.630 grad(E)=1.062 E(BOND)=765.627 E(ANGL)=420.133 | | E(DIHE)=4125.019 E(IMPR)=84.366 E(VDW )=1741.014 E(ELEC)=-32562.215 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=70.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-25353.122 grad(E)=1.516 E(BOND)=767.227 E(ANGL)=420.095 | | E(DIHE)=4124.907 E(IMPR)=85.486 E(VDW )=1741.977 E(ELEC)=-32567.283 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=70.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-25356.186 grad(E)=2.391 E(BOND)=770.505 E(ANGL)=418.820 | | E(DIHE)=4124.981 E(IMPR)=87.735 E(VDW )=1744.104 E(ELEC)=-32577.035 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=70.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-25357.617 grad(E)=1.429 E(BOND)=768.879 E(ANGL)=419.019 | | E(DIHE)=4124.940 E(IMPR)=85.187 E(VDW )=1743.278 E(ELEC)=-32573.527 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=70.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25362.654 grad(E)=1.009 E(BOND)=769.775 E(ANGL)=417.314 | | E(DIHE)=4125.066 E(IMPR)=84.228 E(VDW )=1744.458 E(ELEC)=-32578.267 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=70.396 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-25363.012 grad(E)=1.266 E(BOND)=770.459 E(ANGL)=416.941 | | E(DIHE)=4125.130 E(IMPR)=84.613 E(VDW )=1744.909 E(ELEC)=-32579.906 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=70.438 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-25367.986 grad(E)=1.022 E(BOND)=771.649 E(ANGL)=415.682 | | E(DIHE)=4124.884 E(IMPR)=84.181 E(VDW )=1746.068 E(ELEC)=-32585.399 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=70.603 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-25368.144 grad(E)=1.209 E(BOND)=772.152 E(ANGL)=415.557 | | E(DIHE)=4124.841 E(IMPR)=84.548 E(VDW )=1746.342 E(ELEC)=-32586.565 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=70.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-25371.812 grad(E)=1.617 E(BOND)=773.238 E(ANGL)=415.636 | | E(DIHE)=4124.656 E(IMPR)=85.346 E(VDW )=1747.718 E(ELEC)=-32593.446 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=70.780 | | 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= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-25371.989 grad(E)=1.315 E(BOND)=772.887 E(ANGL)=415.508 | | E(DIHE)=4124.684 E(IMPR)=84.686 E(VDW )=1747.456 E(ELEC)=-32592.235 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=70.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25376.181 grad(E)=1.217 E(BOND)=772.609 E(ANGL)=415.585 | | E(DIHE)=4124.647 E(IMPR)=84.398 E(VDW )=1748.516 E(ELEC)=-32597.062 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=70.828 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-25376.216 grad(E)=1.332 E(BOND)=772.663 E(ANGL)=415.649 | | E(DIHE)=4124.646 E(IMPR)=84.597 E(VDW )=1748.632 E(ELEC)=-32597.541 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=70.836 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-25379.709 grad(E)=1.563 E(BOND)=771.044 E(ANGL)=415.140 | | E(DIHE)=4124.720 E(IMPR)=84.936 E(VDW )=1750.247 E(ELEC)=-32601.098 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=70.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-25379.818 grad(E)=1.317 E(BOND)=771.179 E(ANGL)=415.140 | | E(DIHE)=4124.706 E(IMPR)=84.464 E(VDW )=1749.993 E(ELEC)=-32600.574 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=70.890 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-25383.987 grad(E)=0.840 E(BOND)=769.091 E(ANGL)=414.321 | | E(DIHE)=4124.642 E(IMPR)=83.857 E(VDW )=1751.316 E(ELEC)=-32602.552 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=70.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-25384.139 grad(E)=0.987 E(BOND)=768.833 E(ANGL)=414.270 | | E(DIHE)=4124.635 E(IMPR)=84.124 E(VDW )=1751.646 E(ELEC)=-32603.005 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=70.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25387.281 grad(E)=0.769 E(BOND)=767.507 E(ANGL)=414.098 | | E(DIHE)=4124.122 E(IMPR)=84.033 E(VDW )=1752.533 E(ELEC)=-32604.785 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=70.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-25387.571 grad(E)=1.006 E(BOND)=767.252 E(ANGL)=414.216 | | E(DIHE)=4123.921 E(IMPR)=84.465 E(VDW )=1752.921 E(ELEC)=-32605.510 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=70.975 | | 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= 0.0003 ----------------------- | Etotal =-25389.615 grad(E)=1.556 E(BOND)=767.302 E(ANGL)=414.807 | | E(DIHE)=4123.507 E(IMPR)=84.977 E(VDW )=1754.457 E(ELEC)=-32609.800 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=70.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-25390.014 grad(E)=1.070 E(BOND)=767.105 E(ANGL)=414.517 | | E(DIHE)=4123.618 E(IMPR)=84.179 E(VDW )=1753.996 E(ELEC)=-32608.567 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=70.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25392.903 grad(E)=0.880 E(BOND)=767.564 E(ANGL)=414.560 | | E(DIHE)=4123.476 E(IMPR)=83.680 E(VDW )=1755.232 E(ELEC)=-32612.627 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=70.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-25393.001 grad(E)=1.048 E(BOND)=767.787 E(ANGL)=414.655 | | E(DIHE)=4123.450 E(IMPR)=83.880 E(VDW )=1755.520 E(ELEC)=-32613.528 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=70.979 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-25396.026 grad(E)=1.067 E(BOND)=768.417 E(ANGL)=414.201 | | E(DIHE)=4122.983 E(IMPR)=84.199 E(VDW )=1757.228 E(ELEC)=-32618.324 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=70.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-25396.035 grad(E)=1.125 E(BOND)=768.485 E(ANGL)=414.199 | | E(DIHE)=4122.959 E(IMPR)=84.312 E(VDW )=1757.327 E(ELEC)=-32618.589 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=70.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-25398.567 grad(E)=1.175 E(BOND)=769.253 E(ANGL)=413.770 | | E(DIHE)=4122.577 E(IMPR)=84.882 E(VDW )=1759.277 E(ELEC)=-32623.483 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=70.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25398.638 grad(E)=0.996 E(BOND)=769.063 E(ANGL)=413.775 | | E(DIHE)=4122.629 E(IMPR)=84.525 E(VDW )=1758.990 E(ELEC)=-32622.790 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=70.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25401.045 grad(E)=0.877 E(BOND)=769.535 E(ANGL)=413.445 | | E(DIHE)=4122.485 E(IMPR)=84.357 E(VDW )=1760.494 E(ELEC)=-32626.423 | | E(HARM)=0.000 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=70.944 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-25401.126 grad(E)=1.046 E(BOND)=769.743 E(ANGL)=413.435 | | E(DIHE)=4122.458 E(IMPR)=84.579 E(VDW )=1760.834 E(ELEC)=-32627.219 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=70.940 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-25403.142 grad(E)=1.107 E(BOND)=771.015 E(ANGL)=413.433 | | E(DIHE)=4122.250 E(IMPR)=84.841 E(VDW )=1762.755 E(ELEC)=-32632.478 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=70.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25403.217 grad(E)=0.916 E(BOND)=770.742 E(ANGL)=413.391 | | E(DIHE)=4122.281 E(IMPR)=84.529 E(VDW )=1762.441 E(ELEC)=-32631.641 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=70.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25405.608 grad(E)=0.620 E(BOND)=771.330 E(ANGL)=413.214 | | E(DIHE)=4122.146 E(IMPR)=84.220 E(VDW )=1763.816 E(ELEC)=-32635.438 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=70.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-25406.363 grad(E)=0.840 E(BOND)=772.399 E(ANGL)=413.367 | | E(DIHE)=4122.039 E(IMPR)=84.528 E(VDW )=1765.189 E(ELEC)=-32639.077 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=70.866 | | 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= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-25408.975 grad(E)=0.948 E(BOND)=772.423 E(ANGL)=413.030 | | E(DIHE)=4121.771 E(IMPR)=84.960 E(VDW )=1767.747 E(ELEC)=-32643.967 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=70.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-25408.975 grad(E)=0.940 E(BOND)=772.417 E(ANGL)=413.029 | | E(DIHE)=4121.773 E(IMPR)=84.945 E(VDW )=1767.725 E(ELEC)=-32643.926 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=70.872 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-25410.318 grad(E)=1.413 E(BOND)=771.718 E(ANGL)=413.325 | | E(DIHE)=4121.547 E(IMPR)=85.209 E(VDW )=1770.560 E(ELEC)=-32647.641 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=70.889 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-25410.733 grad(E)=0.899 E(BOND)=771.806 E(ANGL)=413.126 | | E(DIHE)=4121.617 E(IMPR)=84.543 E(VDW )=1769.615 E(ELEC)=-32646.429 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=70.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25412.782 grad(E)=0.679 E(BOND)=770.802 E(ANGL)=413.233 | | E(DIHE)=4121.468 E(IMPR)=83.956 E(VDW )=1771.314 E(ELEC)=-32648.581 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=70.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-25412.965 grad(E)=0.878 E(BOND)=770.553 E(ANGL)=413.375 | | E(DIHE)=4121.419 E(IMPR)=84.070 E(VDW )=1772.013 E(ELEC)=-32649.440 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=70.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-25414.839 grad(E)=1.030 E(BOND)=769.834 E(ANGL)=413.508 | | E(DIHE)=4121.173 E(IMPR)=83.953 E(VDW )=1774.592 E(ELEC)=-32653.121 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=70.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-25414.867 grad(E)=0.913 E(BOND)=769.863 E(ANGL)=413.460 | | E(DIHE)=4121.198 E(IMPR)=83.826 E(VDW )=1774.305 E(ELEC)=-32652.720 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=70.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25416.322 grad(E)=0.991 E(BOND)=769.627 E(ANGL)=413.615 | | E(DIHE)=4121.021 E(IMPR)=84.086 E(VDW )=1776.730 E(ELEC)=-32656.691 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=70.991 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25416.407 grad(E)=0.783 E(BOND)=769.609 E(ANGL)=413.542 | | E(DIHE)=4121.051 E(IMPR)=83.795 E(VDW )=1776.261 E(ELEC)=-32655.936 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=70.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-25417.959 grad(E)=0.582 E(BOND)=769.382 E(ANGL)=413.476 | | E(DIHE)=4121.097 E(IMPR)=83.588 E(VDW )=1777.881 E(ELEC)=-32658.565 | | E(HARM)=0.000 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=70.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-25418.221 grad(E)=0.804 E(BOND)=769.428 E(ANGL)=413.556 | | E(DIHE)=4121.131 E(IMPR)=83.808 E(VDW )=1778.890 E(ELEC)=-32660.169 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=70.945 | | 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= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-25419.717 grad(E)=0.953 E(BOND)=769.124 E(ANGL)=413.535 | | E(DIHE)=4121.315 E(IMPR)=83.668 E(VDW )=1781.564 E(ELEC)=-32663.914 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=70.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25419.764 grad(E)=0.803 E(BOND)=769.122 E(ANGL)=413.507 | | E(DIHE)=4121.284 E(IMPR)=83.508 E(VDW )=1781.160 E(ELEC)=-32663.358 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=70.880 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25421.819 grad(E)=0.570 E(BOND)=768.698 E(ANGL)=413.419 | | E(DIHE)=4121.038 E(IMPR)=83.213 E(VDW )=1783.378 E(ELEC)=-32666.512 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=70.803 | | 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= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-25422.078 grad(E)=0.754 E(BOND)=768.732 E(ANGL)=413.536 | | E(DIHE)=4120.924 E(IMPR)=83.381 E(VDW )=1784.520 E(ELEC)=-32668.092 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=70.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-25423.672 grad(E)=1.074 E(BOND)=769.529 E(ANGL)=413.410 | | E(DIHE)=4121.052 E(IMPR)=83.502 E(VDW )=1787.727 E(ELEC)=-32673.677 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=70.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-25423.752 grad(E)=0.872 E(BOND)=769.313 E(ANGL)=413.385 | | E(DIHE)=4121.024 E(IMPR)=83.256 E(VDW )=1787.144 E(ELEC)=-32672.679 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=70.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-25425.273 grad(E)=0.831 E(BOND)=770.597 E(ANGL)=413.583 | | E(DIHE)=4121.050 E(IMPR)=83.014 E(VDW )=1789.857 E(ELEC)=-32678.067 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=70.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25425.286 grad(E)=0.759 E(BOND)=770.461 E(ANGL)=413.548 | | E(DIHE)=4121.047 E(IMPR)=82.949 E(VDW )=1789.628 E(ELEC)=-32677.619 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=70.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25426.769 grad(E)=0.587 E(BOND)=771.311 E(ANGL)=413.684 | | E(DIHE)=4121.032 E(IMPR)=82.623 E(VDW )=1791.566 E(ELEC)=-32681.639 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=70.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-25426.893 grad(E)=0.757 E(BOND)=771.744 E(ANGL)=413.798 | | E(DIHE)=4121.035 E(IMPR)=82.748 E(VDW )=1792.322 E(ELEC)=-32683.181 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=70.430 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-25428.063 grad(E)=1.037 E(BOND)=772.650 E(ANGL)=413.634 | | E(DIHE)=4121.232 E(IMPR)=82.913 E(VDW )=1794.900 E(ELEC)=-32688.031 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=70.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-25428.154 grad(E)=0.802 E(BOND)=772.393 E(ANGL)=413.627 | | E(DIHE)=4121.189 E(IMPR)=82.658 E(VDW )=1794.346 E(ELEC)=-32687.004 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=70.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25429.563 grad(E)=0.639 E(BOND)=772.722 E(ANGL)=413.261 | | E(DIHE)=4121.285 E(IMPR)=82.378 E(VDW )=1796.474 E(ELEC)=-32690.307 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=70.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-25429.582 grad(E)=0.715 E(BOND)=772.801 E(ANGL)=413.237 | | E(DIHE)=4121.301 E(IMPR)=82.437 E(VDW )=1796.759 E(ELEC)=-32690.741 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=70.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-25431.037 grad(E)=0.599 E(BOND)=772.725 E(ANGL)=413.003 | | E(DIHE)=4121.253 E(IMPR)=82.456 E(VDW )=1798.698 E(ELEC)=-32693.748 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=70.370 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-25431.171 grad(E)=0.790 E(BOND)=772.805 E(ANGL)=412.980 | | E(DIHE)=4121.237 E(IMPR)=82.719 E(VDW )=1799.505 E(ELEC)=-32694.976 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=70.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-25432.686 grad(E)=0.708 E(BOND)=772.833 E(ANGL)=413.202 | | E(DIHE)=4121.349 E(IMPR)=82.429 E(VDW )=1802.425 E(ELEC)=-32699.457 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=70.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25432.690 grad(E)=0.675 E(BOND)=772.815 E(ANGL)=413.182 | | E(DIHE)=4121.343 E(IMPR)=82.401 E(VDW )=1802.292 E(ELEC)=-32699.257 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=70.426 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25434.193 grad(E)=0.478 E(BOND)=772.595 E(ANGL)=413.316 | | E(DIHE)=4121.330 E(IMPR)=82.191 E(VDW )=1804.288 E(ELEC)=-32702.503 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=70.438 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-25434.436 grad(E)=0.644 E(BOND)=772.671 E(ANGL)=413.532 | | E(DIHE)=4121.334 E(IMPR)=82.329 E(VDW )=1805.493 E(ELEC)=-32704.427 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=70.448 | | 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= 107 ------ stepsize= 0.0004 ----------------------- | Etotal =-25435.260 grad(E)=1.168 E(BOND)=772.016 E(ANGL)=413.449 | | E(DIHE)=4121.038 E(IMPR)=83.222 E(VDW )=1808.356 E(ELEC)=-32708.123 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=70.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-25435.510 grad(E)=0.761 E(BOND)=772.129 E(ANGL)=413.413 | | E(DIHE)=4121.131 E(IMPR)=82.596 E(VDW )=1807.416 E(ELEC)=-32706.923 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=70.472 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-25436.657 grad(E)=0.619 E(BOND)=771.506 E(ANGL)=413.139 | | E(DIHE)=4121.117 E(IMPR)=82.459 E(VDW )=1809.233 E(ELEC)=-32708.929 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=70.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-25436.662 grad(E)=0.662 E(BOND)=771.477 E(ANGL)=413.130 | | E(DIHE)=4121.116 E(IMPR)=82.496 E(VDW )=1809.368 E(ELEC)=-32709.076 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=70.514 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-25437.766 grad(E)=0.580 E(BOND)=771.089 E(ANGL)=412.745 | | E(DIHE)=4121.282 E(IMPR)=82.258 E(VDW )=1810.849 E(ELEC)=-32710.842 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=70.559 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-25437.855 grad(E)=0.758 E(BOND)=771.007 E(ANGL)=412.641 | | E(DIHE)=4121.348 E(IMPR)=82.375 E(VDW )=1811.416 E(ELEC)=-32711.509 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=70.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-25439.226 grad(E)=0.551 E(BOND)=771.147 E(ANGL)=412.286 | | E(DIHE)=4121.474 E(IMPR)=82.254 E(VDW )=1813.400 E(ELEC)=-32714.728 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=70.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-25439.256 grad(E)=0.632 E(BOND)=771.222 E(ANGL)=412.258 | | E(DIHE)=4121.498 E(IMPR)=82.345 E(VDW )=1813.750 E(ELEC)=-32715.286 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=70.708 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25440.521 grad(E)=0.535 E(BOND)=771.709 E(ANGL)=412.026 | | E(DIHE)=4121.598 E(IMPR)=82.248 E(VDW )=1815.255 E(ELEC)=-32718.481 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=70.852 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-25440.635 grad(E)=0.707 E(BOND)=772.004 E(ANGL)=412.002 | | E(DIHE)=4121.647 E(IMPR)=82.414 E(VDW )=1815.874 E(ELEC)=-32719.773 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=70.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-25441.636 grad(E)=0.900 E(BOND)=773.026 E(ANGL)=411.788 | | E(DIHE)=4121.724 E(IMPR)=82.699 E(VDW )=1817.756 E(ELEC)=-32724.057 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=71.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-25441.718 grad(E)=0.691 E(BOND)=772.750 E(ANGL)=411.798 | | E(DIHE)=4121.706 E(IMPR)=82.445 E(VDW )=1817.345 E(ELEC)=-32723.137 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=71.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-25442.887 grad(E)=0.531 E(BOND)=773.257 E(ANGL)=411.490 | | E(DIHE)=4121.956 E(IMPR)=82.186 E(VDW )=1818.656 E(ELEC)=-32725.918 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=71.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-25442.908 grad(E)=0.602 E(BOND)=773.371 E(ANGL)=411.468 | | E(DIHE)=4121.996 E(IMPR)=82.235 E(VDW )=1818.858 E(ELEC)=-32726.338 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=71.167 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-25444.052 grad(E)=0.499 E(BOND)=773.537 E(ANGL)=411.275 | | E(DIHE)=4121.891 E(IMPR)=82.168 E(VDW )=1820.077 E(ELEC)=-32728.556 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=71.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-25444.137 grad(E)=0.642 E(BOND)=773.692 E(ANGL)=411.261 | | E(DIHE)=4121.860 E(IMPR)=82.299 E(VDW )=1820.518 E(ELEC)=-32729.342 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=71.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-25444.829 grad(E)=1.057 E(BOND)=774.216 E(ANGL)=411.716 | | E(DIHE)=4121.638 E(IMPR)=82.914 E(VDW )=1822.059 E(ELEC)=-32732.991 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=71.285 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-25444.992 grad(E)=0.712 E(BOND)=774.001 E(ANGL)=411.540 | | E(DIHE)=4121.704 E(IMPR)=82.460 E(VDW )=1821.584 E(ELEC)=-32731.884 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=71.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-25446.130 grad(E)=0.492 E(BOND)=774.307 E(ANGL)=412.006 | | E(DIHE)=4121.660 E(IMPR)=82.176 E(VDW )=1822.742 E(ELEC)=-32734.621 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=71.247 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-25446.268 grad(E)=0.644 E(BOND)=774.566 E(ANGL)=412.311 | | E(DIHE)=4121.643 E(IMPR)=82.248 E(VDW )=1823.320 E(ELEC)=-32735.962 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=71.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-25447.348 grad(E)=0.642 E(BOND)=774.713 E(ANGL)=412.551 | | E(DIHE)=4121.671 E(IMPR)=82.100 E(VDW )=1824.818 E(ELEC)=-32738.734 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=71.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-25447.349 grad(E)=0.667 E(BOND)=774.726 E(ANGL)=412.566 | | E(DIHE)=4121.672 E(IMPR)=82.120 E(VDW )=1824.878 E(ELEC)=-32738.842 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=71.142 | | 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 1042214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-25448.501 grad(E)=0.539 E(BOND)=774.447 E(ANGL)=412.389 | | E(DIHE)=4121.665 E(IMPR)=81.910 E(VDW )=1826.557 E(ELEC)=-32740.880 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=71.024 | | 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= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-25448.506 grad(E)=0.574 E(BOND)=774.447 E(ANGL)=412.390 | | E(DIHE)=4121.666 E(IMPR)=81.934 E(VDW )=1826.675 E(ELEC)=-32741.022 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=71.016 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-25449.506 grad(E)=0.523 E(BOND)=773.770 E(ANGL)=412.077 | | E(DIHE)=4121.702 E(IMPR)=81.864 E(VDW )=1828.008 E(ELEC)=-32742.228 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=70.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-25449.535 grad(E)=0.616 E(BOND)=773.676 E(ANGL)=412.040 | | E(DIHE)=4121.711 E(IMPR)=81.947 E(VDW )=1828.277 E(ELEC)=-32742.467 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=70.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-25450.382 grad(E)=0.764 E(BOND)=773.151 E(ANGL)=411.842 | | E(DIHE)=4121.950 E(IMPR)=81.988 E(VDW )=1829.985 E(ELEC)=-32744.460 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=70.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-25450.409 grad(E)=0.643 E(BOND)=773.198 E(ANGL)=411.852 | | E(DIHE)=4121.914 E(IMPR)=81.884 E(VDW )=1829.726 E(ELEC)=-32744.162 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=70.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-25451.402 grad(E)=0.501 E(BOND)=773.072 E(ANGL)=411.986 | | E(DIHE)=4121.966 E(IMPR)=81.799 E(VDW )=1831.193 E(ELEC)=-32746.500 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=70.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-25451.421 grad(E)=0.570 E(BOND)=773.083 E(ANGL)=412.027 | | E(DIHE)=4121.976 E(IMPR)=81.866 E(VDW )=1831.427 E(ELEC)=-32746.868 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=70.685 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-25452.413 grad(E)=0.535 E(BOND)=773.157 E(ANGL)=412.163 | | E(DIHE)=4121.930 E(IMPR)=81.892 E(VDW )=1832.758 E(ELEC)=-32749.289 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=70.609 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-25452.485 grad(E)=0.692 E(BOND)=773.259 E(ANGL)=412.256 | | E(DIHE)=4121.916 E(IMPR)=82.042 E(VDW )=1833.231 E(ELEC)=-32750.137 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=70.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-25453.121 grad(E)=0.828 E(BOND)=773.489 E(ANGL)=412.431 | | E(DIHE)=4121.888 E(IMPR)=82.168 E(VDW )=1834.937 E(ELEC)=-32752.904 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=70.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-25453.244 grad(E)=0.558 E(BOND)=773.374 E(ANGL)=412.350 | | E(DIHE)=4121.894 E(IMPR)=81.917 E(VDW )=1834.442 E(ELEC)=-32752.112 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=70.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-25454.005 grad(E)=0.406 E(BOND)=773.191 E(ANGL)=412.215 | | E(DIHE)=4121.810 E(IMPR)=81.723 E(VDW )=1835.241 E(ELEC)=-32753.063 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=70.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-25454.340 grad(E)=0.585 E(BOND)=773.167 E(ANGL)=412.169 | | E(DIHE)=4121.713 E(IMPR)=81.731 E(VDW )=1836.240 E(ELEC)=-32754.230 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=70.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-25455.020 grad(E)=0.827 E(BOND)=773.717 E(ANGL)=411.963 | | E(DIHE)=4121.450 E(IMPR)=82.155 E(VDW )=1837.914 E(ELEC)=-32757.097 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=70.495 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-25455.134 grad(E)=0.580 E(BOND)=773.512 E(ANGL)=411.985 | | E(DIHE)=4121.521 E(IMPR)=81.835 E(VDW )=1837.449 E(ELEC)=-32756.310 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=70.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-25456.133 grad(E)=0.411 E(BOND)=774.248 E(ANGL)=411.977 | | E(DIHE)=4121.420 E(IMPR)=81.655 E(VDW )=1838.454 E(ELEC)=-32758.767 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=70.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-25456.209 grad(E)=0.517 E(BOND)=774.609 E(ANGL)=412.034 | | E(DIHE)=4121.386 E(IMPR)=81.705 E(VDW )=1838.825 E(ELEC)=-32759.655 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=70.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-25456.917 grad(E)=0.736 E(BOND)=775.110 E(ANGL)=412.231 | | E(DIHE)=4121.394 E(IMPR)=81.776 E(VDW )=1839.811 E(ELEC)=-32762.162 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=70.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-25456.939 grad(E)=0.623 E(BOND)=775.011 E(ANGL)=412.186 | | E(DIHE)=4121.391 E(IMPR)=81.684 E(VDW )=1839.663 E(ELEC)=-32761.791 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=70.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-25457.788 grad(E)=0.464 E(BOND)=775.130 E(ANGL)=412.234 | | E(DIHE)=4121.366 E(IMPR)=81.698 E(VDW )=1840.452 E(ELEC)=-32763.649 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=70.614 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-25457.811 grad(E)=0.537 E(BOND)=775.192 E(ANGL)=412.266 | | E(DIHE)=4121.362 E(IMPR)=81.775 E(VDW )=1840.609 E(ELEC)=-32764.012 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=70.626 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-25458.633 grad(E)=0.474 E(BOND)=774.696 E(ANGL)=411.963 | | E(DIHE)=4121.246 E(IMPR)=81.806 E(VDW )=1841.367 E(ELEC)=-32764.823 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=70.724 | | 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= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-25458.682 grad(E)=0.598 E(BOND)=774.589 E(ANGL)=411.900 | | E(DIHE)=4121.214 E(IMPR)=81.932 E(VDW )=1841.607 E(ELEC)=-32765.075 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=70.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-25459.288 grad(E)=0.766 E(BOND)=774.089 E(ANGL)=411.603 | | E(DIHE)=4121.109 E(IMPR)=82.204 E(VDW )=1842.508 E(ELEC)=-32766.113 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=70.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-25459.350 grad(E)=0.571 E(BOND)=774.168 E(ANGL)=411.649 | | E(DIHE)=4121.132 E(IMPR)=82.005 E(VDW )=1842.294 E(ELEC)=-32765.872 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=70.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-25460.110 grad(E)=0.408 E(BOND)=774.041 E(ANGL)=411.537 | | E(DIHE)=4121.089 E(IMPR)=81.953 E(VDW )=1842.893 E(ELEC)=-32766.987 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=70.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-25460.165 grad(E)=0.509 E(BOND)=774.047 E(ANGL)=411.529 | | E(DIHE)=4121.078 E(IMPR)=82.052 E(VDW )=1843.108 E(ELEC)=-32767.377 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=71.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-25460.928 grad(E)=0.442 E(BOND)=774.142 E(ANGL)=411.521 | | E(DIHE)=4120.994 E(IMPR)=82.064 E(VDW )=1843.689 E(ELEC)=-32768.820 | | E(HARM)=0.000 E(CDIH)=4.372 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= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-25460.954 grad(E)=0.526 E(BOND)=774.201 E(ANGL)=411.542 | | E(DIHE)=4120.976 E(IMPR)=82.142 E(VDW )=1843.821 E(ELEC)=-32769.139 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=71.136 | | 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= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-25461.631 grad(E)=0.567 E(BOND)=774.150 E(ANGL)=411.247 | | E(DIHE)=4120.873 E(IMPR)=82.353 E(VDW )=1844.627 E(ELEC)=-32770.500 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=71.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-25461.645 grad(E)=0.492 E(BOND)=774.136 E(ANGL)=411.271 | | E(DIHE)=4120.885 E(IMPR)=82.266 E(VDW )=1844.525 E(ELEC)=-32770.331 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=71.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-25462.445 grad(E)=0.368 E(BOND)=773.719 E(ANGL)=410.827 | | E(DIHE)=4120.763 E(IMPR)=82.352 E(VDW )=1845.222 E(ELEC)=-32771.045 | | E(HARM)=0.000 E(CDIH)=4.352 E(NCS )=0.000 E(NOE )=71.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-25462.557 grad(E)=0.493 E(BOND)=773.595 E(ANGL)=410.655 | | E(DIHE)=4120.702 E(IMPR)=82.530 E(VDW )=1845.608 E(ELEC)=-32771.428 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=71.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-25463.086 grad(E)=0.844 E(BOND)=773.547 E(ANGL)=410.423 | | E(DIHE)=4120.576 E(IMPR)=82.844 E(VDW )=1846.922 E(ELEC)=-32773.381 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=71.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-25463.200 grad(E)=0.578 E(BOND)=773.510 E(ANGL)=410.460 | | E(DIHE)=4120.611 E(IMPR)=82.575 E(VDW )=1846.529 E(ELEC)=-32772.805 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=71.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-25463.884 grad(E)=0.477 E(BOND)=773.864 E(ANGL)=410.451 | | E(DIHE)=4120.468 E(IMPR)=82.711 E(VDW )=1847.375 E(ELEC)=-32774.783 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=71.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-25463.887 grad(E)=0.508 E(BOND)=773.899 E(ANGL)=410.457 | | E(DIHE)=4120.459 E(IMPR)=82.747 E(VDW )=1847.435 E(ELEC)=-32774.922 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=71.680 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-25464.551 grad(E)=0.439 E(BOND)=774.399 E(ANGL)=410.579 | | E(DIHE)=4120.339 E(IMPR)=82.773 E(VDW )=1848.101 E(ELEC)=-32776.796 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=71.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-25464.594 grad(E)=0.556 E(BOND)=774.600 E(ANGL)=410.643 | | E(DIHE)=4120.302 E(IMPR)=82.887 E(VDW )=1848.322 E(ELEC)=-32777.409 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=71.740 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-25465.217 grad(E)=0.573 E(BOND)=775.208 E(ANGL)=410.815 | | E(DIHE)=4120.208 E(IMPR)=82.846 E(VDW )=1849.125 E(ELEC)=-32779.482 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=71.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-25465.226 grad(E)=0.511 E(BOND)=775.129 E(ANGL)=410.787 | | E(DIHE)=4120.217 E(IMPR)=82.803 E(VDW )=1849.039 E(ELEC)=-32779.265 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=71.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-25465.861 grad(E)=0.400 E(BOND)=775.273 E(ANGL)=410.595 | | E(DIHE)=4120.108 E(IMPR)=82.731 E(VDW )=1849.667 E(ELEC)=-32780.302 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=71.759 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-25465.887 grad(E)=0.480 E(BOND)=775.338 E(ANGL)=410.568 | | E(DIHE)=4120.083 E(IMPR)=82.786 E(VDW )=1849.824 E(ELEC)=-32780.555 | | E(HARM)=0.000 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=71.758 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-25466.489 grad(E)=0.501 E(BOND)=775.289 E(ANGL)=410.174 | | E(DIHE)=4120.027 E(IMPR)=82.801 E(VDW )=1850.507 E(ELEC)=-32781.334 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=71.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-25466.490 grad(E)=0.510 E(BOND)=775.291 E(ANGL)=410.168 | | E(DIHE)=4120.026 E(IMPR)=82.808 E(VDW )=1850.520 E(ELEC)=-32781.348 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=71.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-25467.160 grad(E)=0.401 E(BOND)=775.360 E(ANGL)=409.919 | | E(DIHE)=4120.066 E(IMPR)=82.705 E(VDW )=1851.170 E(ELEC)=-32782.343 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=71.644 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-25467.168 grad(E)=0.445 E(BOND)=775.388 E(ANGL)=409.899 | | E(DIHE)=4120.072 E(IMPR)=82.732 E(VDW )=1851.254 E(ELEC)=-32782.467 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=71.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-25467.855 grad(E)=0.364 E(BOND)=775.380 E(ANGL)=410.126 | | E(DIHE)=4120.036 E(IMPR)=82.777 E(VDW )=1851.716 E(ELEC)=-32783.734 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=71.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-25467.928 grad(E)=0.485 E(BOND)=775.448 E(ANGL)=410.270 | | E(DIHE)=4120.024 E(IMPR)=82.904 E(VDW )=1851.929 E(ELEC)=-32784.301 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=71.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-25468.345 grad(E)=0.815 E(BOND)=775.194 E(ANGL)=410.628 | | E(DIHE)=4120.060 E(IMPR)=83.125 E(VDW )=1852.606 E(ELEC)=-32785.596 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=71.379 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-25468.452 grad(E)=0.542 E(BOND)=775.234 E(ANGL)=410.491 | | E(DIHE)=4120.047 E(IMPR)=82.893 E(VDW )=1852.391 E(ELEC)=-32785.195 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=71.426 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-25469.087 grad(E)=0.382 E(BOND)=774.832 E(ANGL)=410.439 | | E(DIHE)=4120.130 E(IMPR)=82.689 E(VDW )=1852.915 E(ELEC)=-32785.670 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=71.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-25469.117 grad(E)=0.460 E(BOND)=774.758 E(ANGL)=410.447 | | E(DIHE)=4120.155 E(IMPR)=82.710 E(VDW )=1853.060 E(ELEC)=-32785.797 | | E(HARM)=0.000 E(CDIH)=4.280 E(NCS )=0.000 E(NOE )=71.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-25469.666 grad(E)=0.447 E(BOND)=774.308 E(ANGL)=410.163 | | E(DIHE)=4120.085 E(IMPR)=82.786 E(VDW )=1853.528 E(ELEC)=-32785.993 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=71.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-25469.678 grad(E)=0.517 E(BOND)=774.249 E(ANGL)=410.125 | | E(DIHE)=4120.074 E(IMPR)=82.849 E(VDW )=1853.610 E(ELEC)=-32786.027 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=71.170 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-25470.228 grad(E)=0.476 E(BOND)=774.028 E(ANGL)=409.950 | | E(DIHE)=4119.897 E(IMPR)=82.897 E(VDW )=1854.188 E(ELEC)=-32786.527 | | E(HARM)=0.000 E(CDIH)=4.253 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-25470.228 grad(E)=0.468 E(BOND)=774.030 E(ANGL)=409.951 | | E(DIHE)=4119.900 E(IMPR)=82.891 E(VDW )=1854.178 E(ELEC)=-32786.519 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=71.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-25470.807 grad(E)=0.353 E(BOND)=774.280 E(ANGL)=409.947 | | E(DIHE)=4119.851 E(IMPR)=82.771 E(VDW )=1854.594 E(ELEC)=-32787.531 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=71.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-25470.870 grad(E)=0.461 E(BOND)=774.446 E(ANGL)=409.979 | | E(DIHE)=4119.832 E(IMPR)=82.823 E(VDW )=1854.789 E(ELEC)=-32787.994 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=71.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-25471.386 grad(E)=0.556 E(BOND)=775.228 E(ANGL)=409.804 | | E(DIHE)=4119.877 E(IMPR)=82.752 E(VDW )=1855.481 E(ELEC)=-32789.786 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=70.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-25471.405 grad(E)=0.463 E(BOND)=775.082 E(ANGL)=409.819 | | E(DIHE)=4119.869 E(IMPR)=82.700 E(VDW )=1855.369 E(ELEC)=-32789.501 | | E(HARM)=0.000 E(CDIH)=4.274 E(NCS )=0.000 E(NOE )=70.982 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-25471.996 grad(E)=0.375 E(BOND)=775.688 E(ANGL)=409.426 | | E(DIHE)=4119.848 E(IMPR)=82.691 E(VDW )=1855.978 E(ELEC)=-32790.920 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=71.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-25472.003 grad(E)=0.416 E(BOND)=775.780 E(ANGL)=409.388 | | E(DIHE)=4119.847 E(IMPR)=82.726 E(VDW )=1856.056 E(ELEC)=-32791.096 | | E(HARM)=0.000 E(CDIH)=4.287 E(NCS )=0.000 E(NOE )=71.010 | | 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= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-25472.603 grad(E)=0.371 E(BOND)=775.997 E(ANGL)=409.044 | | E(DIHE)=4119.831 E(IMPR)=82.693 E(VDW )=1856.645 E(ELEC)=-32792.090 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=71.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-25472.641 grad(E)=0.469 E(BOND)=776.113 E(ANGL)=408.963 | | E(DIHE)=4119.828 E(IMPR)=82.752 E(VDW )=1856.838 E(ELEC)=-32792.407 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=71.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-25472.894 grad(E)=0.772 E(BOND)=776.381 E(ANGL)=408.967 | | E(DIHE)=4119.717 E(IMPR)=82.908 E(VDW )=1857.640 E(ELEC)=-32793.804 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=71.091 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-25473.038 grad(E)=0.449 E(BOND)=776.245 E(ANGL)=408.943 | | E(DIHE)=4119.758 E(IMPR)=82.674 E(VDW )=1857.334 E(ELEC)=-32793.279 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=71.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-25473.539 grad(E)=0.321 E(BOND)=776.325 E(ANGL)=409.023 | | E(DIHE)=4119.665 E(IMPR)=82.535 E(VDW )=1857.836 E(ELEC)=-32794.261 | | E(HARM)=0.000 E(CDIH)=4.238 E(NCS )=0.000 E(NOE )=71.102 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-25473.636 grad(E)=0.436 E(BOND)=776.450 E(ANGL)=409.121 | | E(DIHE)=4119.605 E(IMPR)=82.551 E(VDW )=1858.182 E(ELEC)=-32794.924 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=71.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-25473.987 grad(E)=0.663 E(BOND)=776.519 E(ANGL)=409.099 | | E(DIHE)=4119.580 E(IMPR)=82.848 E(VDW )=1858.863 E(ELEC)=-32796.364 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=71.172 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-25474.045 grad(E)=0.470 E(BOND)=776.476 E(ANGL)=409.088 | | E(DIHE)=4119.586 E(IMPR)=82.660 E(VDW )=1858.673 E(ELEC)=-32795.971 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=71.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.419 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.209 E(NOE)= 2.194 ========== spectrum 1 restraint 1234 ========== set-i-atoms 10 ARG HE set-j-atoms 38 TRP HD1 R= 5.737 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.237 E(NOE)= 2.805 ========== spectrum 1 restraint 3077 ========== set-i-atoms 380 GLU HN set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 5.712 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.242 E(NOE)= 2.929 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.714 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.214 E(NOE)= 2.286 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 4 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 4 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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= 3.419 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.209 E(NOE)= 2.194 ========== spectrum 1 restraint 234 ========== set-i-atoms 10 ARG HN set-j-atoms 10 ARG HD1 R= 5.647 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.147 E(NOE)= 1.087 ========== spectrum 1 restraint 475 ========== set-i-atoms 38 TRP HB1 set-j-atoms 38 TRP HD1 R= 3.877 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.117 E(NOE)= 0.685 ========== spectrum 1 restraint 535 ========== set-i-atoms 46 LYS HB1 set-j-atoms 47 GLU HN R= 3.874 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.174 E(NOE)= 1.508 ========== spectrum 1 restraint 556 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HB2 R= 5.699 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.199 E(NOE)= 1.978 ========== spectrum 1 restraint 656 ========== set-i-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 set-j-atoms 81 ALA HN R= 5.615 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.135 E(NOE)= 0.907 ========== spectrum 1 restraint 829 ========== set-i-atoms 79 GLU HG2 set-j-atoms 328 LEU HD21 328 LEU HD22 328 LEU HD23 R= 5.610 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 934 ========== set-i-atoms 10 ARG HB1 set-j-atoms 38 TRP HZ2 R= 5.699 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.199 E(NOE)= 1.986 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.209 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.149 E(NOE)= 1.110 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.329 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.109 E(NOE)= 0.597 ========== spectrum 1 restraint 1234 ========== set-i-atoms 10 ARG HE set-j-atoms 38 TRP HD1 R= 5.737 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.237 E(NOE)= 2.805 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.682 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.182 E(NOE)= 1.655 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.400 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.170 E(NOE)= 1.437 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.456 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.116 E(NOE)= 0.674 ========== 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= 3.700 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.190 E(NOE)= 1.800 ========== spectrum 1 restraint 1638 ========== set-i-atoms 18 TYR HE1 18 TYR HE2 set-j-atoms 362 LEU HG R= 5.086 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.136 E(NOE)= 0.929 ========== spectrum 1 restraint 1807 ========== set-i-atoms 347 GLU HN set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 5.582 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 2072 ========== set-i-atoms 333 GLU HG2 set-j-atoms 337 GLN HE21 R= 4.835 NOE= 0.00 (- 0.00/+ 4.73) Delta= -0.105 E(NOE)= 0.552 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.615 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.115 E(NOE)= 0.656 ========== spectrum 1 restraint 2138 ========== set-i-atoms 50 LEU HG set-j-atoms 341 PRO HD2 R= 4.582 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 2176 ========== set-i-atoms 345 SER HA set-j-atoms 346 LYS HE2 R= 5.481 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 2179 ========== set-i-atoms 346 LYS HB1 set-j-atoms 347 GLU HN R= 3.892 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.192 E(NOE)= 1.846 ========== spectrum 1 restraint 2273 ========== set-i-atoms 38 TRP HH2 set-j-atoms 356 GLU HB1 356 GLU HB2 R= 5.608 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.605 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.105 E(NOE)= 0.549 ========== spectrum 1 restraint 2498 ========== set-i-atoms 370 VAL HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 4.791 NOE= 0.00 (- 0.00/+ 4.62) Delta= -0.171 E(NOE)= 1.457 ========== spectrum 1 restraint 2553 ========== set-i-atoms 310 ARG HB1 set-j-atoms 338 TRP HD1 R= 5.609 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.109 E(NOE)= 0.589 ========== spectrum 1 restraint 2583 ========== set-i-atoms 339 LEU HG set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.957 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.167 E(NOE)= 1.388 ========== 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= 4.432 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.122 E(NOE)= 0.745 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.349 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.129 E(NOE)= 0.832 ========== spectrum 1 restraint 3077 ========== set-i-atoms 380 GLU HN set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 5.712 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.242 E(NOE)= 2.929 ========== spectrum 1 restraint 3082 ========== set-i-atoms 359 LEU HD11 359 LEU HD12 359 LEU HD13 set-j-atoms 381 ALA HN R= 5.597 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.117 E(NOE)= 0.681 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.714 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.214 E(NOE)= 2.286 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.267 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.137 E(NOE)= 0.939 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.466 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.126 E(NOE)= 0.791 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.102 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.152 E(NOE)= 1.161 ========== spectrum 1 restraint 3391 ========== set-i-atoms 24 PRO HD1 set-j-atoms 25 GLN HE21 25 GLN HE22 R= 5.454 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.114 E(NOE)= 0.649 ========== spectrum 1 restraint 3403 ========== set-i-atoms 25 GLN HG1 25 GLN HG2 set-j-atoms 382 ALA HB1 382 ALA HB2 382 ALA HB3 R= 3.829 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.189 E(NOE)= 1.790 ========== spectrum 1 restraint 3483 ========== set-i-atoms 32 ARG HB1 32 ARG HB2 set-j-atoms 350 LEU HD11 350 LEU HD12 350 LEU HD13 350 LEU HD21 350 LEU HD22 350 LEU HD23 R= 5.205 NOE= 0.00 (- 0.00/+ 5.09) Delta= -0.115 E(NOE)= 0.664 ========== spectrum 1 restraint 3586 ========== set-i-atoms 47 GLU HG1 47 GLU HG2 set-j-atoms 48 GLN HN R= 3.974 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.104 E(NOE)= 0.543 ========== spectrum 1 restraint 3930 ========== set-i-atoms 347 GLU HG1 347 GLU HG2 set-j-atoms 348 GLN HN R= 4.000 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.130 E(NOE)= 0.839 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 40 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 40 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.187156E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.516 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.516127 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 10 CG | 10 CD ) 1.451 1.520 -0.069 1.200 250.000 ( 25 N | 25 CA ) 1.406 1.458 -0.052 0.685 250.000 ( 39 CG | 39 CD1 ) 1.464 1.521 -0.057 0.798 250.000 ( 84 CG | 84 CD2 ) 1.464 1.521 -0.057 0.799 250.000 ( 310 CB | 310 CG ) 1.456 1.520 -0.064 1.008 250.000 ( 325 CD | 325 NE2 ) 1.270 1.328 -0.058 0.830 250.000 ( 337 CD | 337 NE2 ) 1.268 1.328 -0.060 0.903 250.000 ( 345 N | 345 CA ) 1.403 1.458 -0.055 0.762 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 8 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177218E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 8.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 CG | 10 CD | 10 HD1 ) 101.496 108.724 -7.227 0.796 50.000 ( 10 CD | 10 NE | 10 HE ) 108.087 118.099 -10.012 1.527 50.000 ( 10 HE | 10 NE | 10 CZ ) 128.066 119.249 8.817 1.184 50.000 ( 10 HH11| 10 NH1 | 10 HH12) 114.554 120.002 -5.448 0.452 50.000 ( 32 HH11| 32 NH1 | 32 HH12) 114.742 120.002 -5.260 0.421 50.000 ( 36 CB | 36 CA | 36 C ) 116.159 110.109 6.050 2.787 250.000 ( 39 CG | 39 CD1 | 39 HD12) 103.896 109.473 -5.576 0.474 50.000 ( 40 CD | 40 NE | 40 HE ) 112.915 118.099 -5.183 0.409 50.000 ( 46 CA | 46 CB | 46 HB1 ) 102.512 109.283 -6.771 0.698 50.000 ( 46 CE | 46 NZ | 46 HZ3 ) 115.030 109.469 5.561 0.471 50.000 ( 49 CG | 49 SD | 49 CE ) 95.871 100.899 -5.027 1.925 250.000 ( 53 CB | 53 CA | 53 C ) 115.986 110.109 5.876 2.630 250.000 ( 55 CA | 55 CB | 55 HB1 ) 102.103 109.283 -7.180 0.785 50.000 ( 59 HA | 59 CA | 59 C ) 103.266 108.991 -5.726 0.499 50.000 ( 74 N | 74 CA | 74 HA ) 102.214 108.051 -5.837 0.519 50.000 ( 74 N | 74 CA | 74 CB ) 117.093 110.476 6.617 3.334 250.000 ( 74 HH11| 74 NH1 | 74 HH12) 114.594 120.002 -5.408 0.445 50.000 ( 84 N | 84 CA | 84 HA ) 99.071 108.051 -8.979 1.228 50.000 ( 84 N | 84 CA | 84 CB ) 118.811 110.476 8.334 5.290 250.000 ( 89 HH21| 89 NH2 | 89 HH22) 114.986 120.002 -5.016 0.383 50.000 ( 90 C | 91 N | 91 CA ) 126.989 121.654 5.334 2.167 250.000 ( 310 HB2 | 310 CB | 310 CG ) 102.398 108.724 -6.326 0.609 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 111.594 120.002 -8.407 1.077 50.000 ( 314 HH11| 314 NH1 | 314 HH12) 113.682 120.002 -6.320 0.608 50.000 ( 314 CZ | 314 NH2 | 314 HH22) 125.597 119.999 5.598 0.477 50.000 ( 325 CA | 325 CB | 325 CG ) 120.141 114.059 6.082 2.817 250.000 ( 325 CB | 325 CG | 325 CD ) 118.238 112.594 5.644 2.425 250.000 ( 340 CD | 340 NE | 340 HE ) 112.489 118.099 -5.610 0.479 50.000 ( 346 CA | 346 CB | 346 HB1 ) 103.542 109.283 -5.741 0.502 50.000 ( 347 HN | 347 N | 347 CA ) 124.881 119.237 5.644 0.485 50.000 ( 346 C | 347 N | 347 HN ) 112.515 119.249 -6.734 0.691 50.000 ( 355 CA | 355 CB | 355 HB1 ) 103.566 109.283 -5.718 0.498 50.000 ( 384 CB | 384 CA | 384 C ) 104.554 110.109 -5.555 2.350 250.000 ( 389 HH11| 389 NH1 | 389 HH12) 114.456 120.002 -5.545 0.468 50.000 ( 389 HH21| 389 NH2 | 389 HH22) 114.387 120.002 -5.615 0.480 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 35 RMS deviation= 1.221 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.22120 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 35.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) 174.651 180.000 5.349 0.872 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.583 180.000 6.417 1.254 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 173.948 180.000 6.052 1.116 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.801 180.000 -6.199 1.170 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -169.310 180.000 -10.690 3.481 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 174.533 180.000 5.467 0.910 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) 172.539 180.000 7.461 1.696 100.000 0 ( 303 CA | 303 C | 304 N | 304 CA ) 173.558 180.000 6.442 1.264 100.000 0 ( 327 CA | 327 C | 328 N | 328 CA ) 174.692 180.000 5.308 0.858 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 174.212 180.000 5.788 1.021 100.000 0 ( 361 CA | 361 C | 362 N | 362 CA ) 174.731 180.000 5.269 0.846 100.000 0 ( 388 CA | 388 C | 389 N | 389 CA ) 173.355 180.000 6.645 1.345 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.100 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.09998 (real) X-PLOR> evaluate ($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 7273 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7273 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 351318 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6794.200 grad(E)=3.120 E(BOND)=79.228 E(ANGL)=353.943 | | E(DIHE)=823.917 E(IMPR)=82.660 E(VDW )=-774.182 E(ELEC)=-7435.208 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=71.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7273 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_12.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= 7273 current= 0 HEAP: maximum use= 3123943 current use= 822672 X-PLOR: total CPU time= 1501.4000 s X-PLOR: entry time at 16:28:34 21-Dec-05 X-PLOR: exit time at 16:53:36 21-Dec-05