XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 21-Dec-05 16:24:17 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_11.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_11.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_11.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_11.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_11." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5395.79 COOR>REMARK E-NOE_restraints: 146.704 COOR>REMARK E-CDIH_restraints: 6.06776 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.687282E-02 COOR>REMARK RMS-CDIH_restraints: 0.614214 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 12 65 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 16:21:28 created by user: COOR>ATOM 1 HA1 GLY 1 6.629 4.367 2.668 1.00 38.47 COOR>ATOM 2 HA2 GLY 1 5.817 3.065 3.525 1.00 38.47 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: waterrefine11.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 50.348000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 4.342000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.328000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.265000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.163000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -44.162000 X-PLOR>evaluate ($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= 3067(MAXA= 36000) NBOND= 3055(MAXB= 36000) NTHETA= 5427(MAXT= 36000) NGRP= 232(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= 3715(MAXA= 36000) NBOND= 3487(MAXB= 36000) NTHETA= 5643(MAXT= 36000) NGRP= 448(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= 3127(MAXA= 36000) NBOND= 3095(MAXB= 36000) NTHETA= 5447(MAXT= 36000) NGRP= 252(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= 3775(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 5663(MAXT= 36000) NGRP= 468(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= 3160(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 5458(MAXT= 36000) NGRP= 263(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= 3808(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 5674(MAXT= 36000) NGRP= 479(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= 3304(MAXA= 36000) NBOND= 3213(MAXB= 36000) NTHETA= 5506(MAXT= 36000) NGRP= 311(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= 3952(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 5722(MAXT= 36000) NGRP= 527(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= 3499(MAXA= 36000) NBOND= 3343(MAXB= 36000) NTHETA= 5571(MAXT= 36000) NGRP= 376(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= 4147(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 5787(MAXT= 36000) NGRP= 592(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= 3592(MAXA= 36000) NBOND= 3405(MAXB= 36000) NTHETA= 5602(MAXT= 36000) NGRP= 407(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= 4240(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 5818(MAXT= 36000) NGRP= 623(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= 3595(MAXA= 36000) NBOND= 3407(MAXB= 36000) NTHETA= 5603(MAXT= 36000) NGRP= 408(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= 4243(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 5819(MAXT= 36000) NGRP= 624(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= 3619(MAXA= 36000) NBOND= 3423(MAXB= 36000) NTHETA= 5611(MAXT= 36000) NGRP= 416(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= 4267(MAXA= 36000) NBOND= 3855(MAXB= 36000) NTHETA= 5827(MAXT= 36000) NGRP= 632(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= 3649(MAXA= 36000) NBOND= 3443(MAXB= 36000) NTHETA= 5621(MAXT= 36000) NGRP= 426(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= 4297(MAXA= 36000) NBOND= 3875(MAXB= 36000) NTHETA= 5837(MAXT= 36000) NGRP= 642(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= 3655(MAXA= 36000) NBOND= 3447(MAXB= 36000) NTHETA= 5623(MAXT= 36000) NGRP= 428(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= 4303(MAXA= 36000) NBOND= 3879(MAXB= 36000) NTHETA= 5839(MAXT= 36000) NGRP= 644(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= 3655(MAXA= 36000) NBOND= 3447(MAXB= 36000) NTHETA= 5623(MAXT= 36000) NGRP= 428(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= 4303(MAXA= 36000) NBOND= 3879(MAXB= 36000) NTHETA= 5839(MAXT= 36000) NGRP= 644(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= 3682(MAXA= 36000) NBOND= 3465(MAXB= 36000) NTHETA= 5632(MAXT= 36000) NGRP= 437(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= 4330(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 5848(MAXT= 36000) NGRP= 653(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= 3760(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 5658(MAXT= 36000) NGRP= 463(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= 4408(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 5874(MAXT= 36000) NGRP= 679(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= 3760(MAXA= 36000) NBOND= 3517(MAXB= 36000) NTHETA= 5658(MAXT= 36000) NGRP= 463(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= 4408(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 5874(MAXT= 36000) NGRP= 679(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= 3763(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 5659(MAXT= 36000) NGRP= 464(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4411(MAXA= 36000) NBOND= 3951(MAXB= 36000) NTHETA= 5875(MAXT= 36000) NGRP= 680(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3967(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 5727(MAXT= 36000) NGRP= 532(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= 4615(MAXA= 36000) NBOND= 4087(MAXB= 36000) NTHETA= 5943(MAXT= 36000) NGRP= 748(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= 4135(MAXA= 36000) NBOND= 3767(MAXB= 36000) NTHETA= 5783(MAXT= 36000) NGRP= 588(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= 4783(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 5999(MAXT= 36000) NGRP= 804(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= 4252(MAXA= 36000) NBOND= 3845(MAXB= 36000) NTHETA= 5822(MAXT= 36000) NGRP= 627(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4468(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 5894(MAXT= 36000) NGRP= 699(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= 5116(MAXA= 36000) NBOND= 4421(MAXB= 36000) NTHETA= 6110(MAXT= 36000) NGRP= 915(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= 4531(MAXA= 36000) NBOND= 4031(MAXB= 36000) NTHETA= 5915(MAXT= 36000) NGRP= 720(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4537(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 5917(MAXT= 36000) NGRP= 722(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= 5185(MAXA= 36000) NBOND= 4467(MAXB= 36000) NTHETA= 6133(MAXT= 36000) NGRP= 938(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= 4681(MAXA= 36000) NBOND= 4131(MAXB= 36000) NTHETA= 5965(MAXT= 36000) NGRP= 770(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= 5329(MAXA= 36000) NBOND= 4563(MAXB= 36000) NTHETA= 6181(MAXT= 36000) NGRP= 986(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= 4831(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 6015(MAXT= 36000) NGRP= 820(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= 5479(MAXA= 36000) NBOND= 4663(MAXB= 36000) NTHETA= 6231(MAXT= 36000) NGRP= 1036(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= 5008(MAXA= 36000) NBOND= 4349(MAXB= 36000) NTHETA= 6074(MAXT= 36000) NGRP= 879(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= 5656(MAXA= 36000) NBOND= 4781(MAXB= 36000) NTHETA= 6290(MAXT= 36000) NGRP= 1095(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= 5188(MAXA= 36000) NBOND= 4469(MAXB= 36000) NTHETA= 6134(MAXT= 36000) NGRP= 939(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= 5836(MAXA= 36000) NBOND= 4901(MAXB= 36000) NTHETA= 6350(MAXT= 36000) NGRP= 1155(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= 5248(MAXA= 36000) NBOND= 4509(MAXB= 36000) NTHETA= 6154(MAXT= 36000) NGRP= 959(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= 5896(MAXA= 36000) NBOND= 4941(MAXB= 36000) NTHETA= 6370(MAXT= 36000) NGRP= 1175(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= 5248(MAXA= 36000) NBOND= 4509(MAXB= 36000) NTHETA= 6154(MAXT= 36000) NGRP= 959(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= 5896(MAXA= 36000) NBOND= 4941(MAXB= 36000) NTHETA= 6370(MAXT= 36000) NGRP= 1175(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= 5278(MAXA= 36000) NBOND= 4529(MAXB= 36000) NTHETA= 6164(MAXT= 36000) NGRP= 969(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= 5926(MAXA= 36000) NBOND= 4961(MAXB= 36000) NTHETA= 6380(MAXT= 36000) NGRP= 1185(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= 5533(MAXA= 36000) NBOND= 4699(MAXB= 36000) NTHETA= 6249(MAXT= 36000) NGRP= 1054(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= 6181(MAXA= 36000) NBOND= 5131(MAXB= 36000) NTHETA= 6465(MAXT= 36000) NGRP= 1270(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= 5575(MAXA= 36000) NBOND= 4727(MAXB= 36000) NTHETA= 6263(MAXT= 36000) NGRP= 1068(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= 6223(MAXA= 36000) NBOND= 5159(MAXB= 36000) NTHETA= 6479(MAXT= 36000) NGRP= 1284(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= 5575(MAXA= 36000) NBOND= 4727(MAXB= 36000) NTHETA= 6263(MAXT= 36000) NGRP= 1068(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= 6223(MAXA= 36000) NBOND= 5159(MAXB= 36000) NTHETA= 6479(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5764(MAXA= 36000) NBOND= 4853(MAXB= 36000) NTHETA= 6326(MAXT= 36000) NGRP= 1131(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6412(MAXA= 36000) NBOND= 5285(MAXB= 36000) NTHETA= 6542(MAXT= 36000) NGRP= 1347(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5860(MAXA= 36000) NBOND= 4917(MAXB= 36000) NTHETA= 6358(MAXT= 36000) NGRP= 1163(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= 6508(MAXA= 36000) NBOND= 5349(MAXB= 36000) NTHETA= 6574(MAXT= 36000) NGRP= 1379(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= 5995(MAXA= 36000) NBOND= 5007(MAXB= 36000) NTHETA= 6403(MAXT= 36000) NGRP= 1208(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= 6643(MAXA= 36000) NBOND= 5439(MAXB= 36000) NTHETA= 6619(MAXT= 36000) NGRP= 1424(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= 6100(MAXA= 36000) NBOND= 5077(MAXB= 36000) NTHETA= 6438(MAXT= 36000) NGRP= 1243(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= 6748(MAXA= 36000) NBOND= 5509(MAXB= 36000) NTHETA= 6654(MAXT= 36000) NGRP= 1459(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6355(MAXA= 36000) NBOND= 5247(MAXB= 36000) NTHETA= 6523(MAXT= 36000) NGRP= 1328(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= 7003(MAXA= 36000) NBOND= 5679(MAXB= 36000) NTHETA= 6739(MAXT= 36000) NGRP= 1544(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= 6469(MAXA= 36000) NBOND= 5323(MAXB= 36000) NTHETA= 6561(MAXT= 36000) NGRP= 1366(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= 7117(MAXA= 36000) NBOND= 5755(MAXB= 36000) NTHETA= 6777(MAXT= 36000) NGRP= 1582(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6649(MAXA= 36000) NBOND= 5443(MAXB= 36000) NTHETA= 6621(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7297(MAXA= 36000) NBOND= 5875(MAXB= 36000) NTHETA= 6837(MAXT= 36000) NGRP= 1642(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= 6661(MAXA= 36000) NBOND= 5451(MAXB= 36000) NTHETA= 6625(MAXT= 36000) NGRP= 1430(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= 7309(MAXA= 36000) NBOND= 5883(MAXB= 36000) NTHETA= 6841(MAXT= 36000) NGRP= 1646(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= 6775(MAXA= 36000) NBOND= 5527(MAXB= 36000) NTHETA= 6663(MAXT= 36000) NGRP= 1468(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= 7423(MAXA= 36000) NBOND= 5959(MAXB= 36000) NTHETA= 6879(MAXT= 36000) NGRP= 1684(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= 7087(MAXA= 36000) NBOND= 5735(MAXB= 36000) NTHETA= 6767(MAXT= 36000) NGRP= 1572(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= 7735(MAXA= 36000) NBOND= 6167(MAXB= 36000) NTHETA= 6983(MAXT= 36000) NGRP= 1788(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= 7087(MAXA= 36000) NBOND= 5735(MAXB= 36000) NTHETA= 6767(MAXT= 36000) NGRP= 1572(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= 7735(MAXA= 36000) NBOND= 6167(MAXB= 36000) NTHETA= 6983(MAXT= 36000) NGRP= 1788(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= 7087(MAXA= 36000) NBOND= 5735(MAXB= 36000) NTHETA= 6767(MAXT= 36000) NGRP= 1572(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= 7735(MAXA= 36000) NBOND= 6167(MAXB= 36000) NTHETA= 6983(MAXT= 36000) NGRP= 1788(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= 7150(MAXA= 36000) NBOND= 5777(MAXB= 36000) NTHETA= 6788(MAXT= 36000) NGRP= 1593(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= 7798(MAXA= 36000) NBOND= 6209(MAXB= 36000) NTHETA= 7004(MAXT= 36000) NGRP= 1809(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= 7150(MAXA= 36000) NBOND= 5777(MAXB= 36000) NTHETA= 6788(MAXT= 36000) NGRP= 1593(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= 7798(MAXA= 36000) NBOND= 6209(MAXB= 36000) NTHETA= 7004(MAXT= 36000) NGRP= 1809(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= 7150(MAXA= 36000) NBOND= 5777(MAXB= 36000) NTHETA= 6788(MAXT= 36000) NGRP= 1593(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= 7798(MAXA= 36000) NBOND= 6209(MAXB= 36000) NTHETA= 7004(MAXT= 36000) NGRP= 1809(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= 7150(MAXA= 36000) NBOND= 5777(MAXB= 36000) NTHETA= 6788(MAXT= 36000) NGRP= 1593(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= 7798(MAXA= 36000) NBOND= 6209(MAXB= 36000) NTHETA= 7004(MAXT= 36000) NGRP= 1809(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= 7264(MAXA= 36000) NBOND= 5853(MAXB= 36000) NTHETA= 6826(MAXT= 36000) NGRP= 1631(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= 7912(MAXA= 36000) NBOND= 6285(MAXB= 36000) NTHETA= 7042(MAXT= 36000) NGRP= 1847(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= 7270(MAXA= 36000) NBOND= 5857(MAXB= 36000) NTHETA= 6828(MAXT= 36000) NGRP= 1633(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= 7918(MAXA= 36000) NBOND= 6289(MAXB= 36000) NTHETA= 7044(MAXT= 36000) NGRP= 1849(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= 7270(MAXA= 36000) NBOND= 5857(MAXB= 36000) NTHETA= 6828(MAXT= 36000) NGRP= 1633(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= 7918(MAXA= 36000) NBOND= 6289(MAXB= 36000) NTHETA= 7044(MAXT= 36000) NGRP= 1849(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= 7369(MAXA= 36000) NBOND= 5923(MAXB= 36000) NTHETA= 6861(MAXT= 36000) NGRP= 1666(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= 8017(MAXA= 36000) NBOND= 6355(MAXB= 36000) NTHETA= 7077(MAXT= 36000) NGRP= 1882(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= 7369(MAXA= 36000) NBOND= 5923(MAXB= 36000) NTHETA= 6861(MAXT= 36000) NGRP= 1666(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= 8017(MAXA= 36000) NBOND= 6355(MAXB= 36000) NTHETA= 7077(MAXT= 36000) NGRP= 1882(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= 7369(MAXA= 36000) NBOND= 5923(MAXB= 36000) NTHETA= 6861(MAXT= 36000) NGRP= 1666(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= 8017(MAXA= 36000) NBOND= 6355(MAXB= 36000) NTHETA= 7077(MAXT= 36000) NGRP= 1882(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= 7369(MAXA= 36000) NBOND= 5923(MAXB= 36000) NTHETA= 6861(MAXT= 36000) NGRP= 1666(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= 8017(MAXA= 36000) NBOND= 6355(MAXB= 36000) NTHETA= 7077(MAXT= 36000) NGRP= 1882(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= 7432(MAXA= 36000) NBOND= 5965(MAXB= 36000) NTHETA= 6882(MAXT= 36000) NGRP= 1687(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= 8080(MAXA= 36000) NBOND= 6397(MAXB= 36000) NTHETA= 7098(MAXT= 36000) NGRP= 1903(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= 7447(MAXA= 36000) NBOND= 5975(MAXB= 36000) NTHETA= 6887(MAXT= 36000) NGRP= 1692(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= 7447(MAXA= 36000) NBOND= 5975(MAXB= 36000) NTHETA= 6887(MAXT= 36000) NGRP= 1692(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 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 3 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 6 atoms have been selected out of 7447 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 7447 SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7447 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 7447 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7447 %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 7447 %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 7447 %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 7447 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 7447 %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 7447 %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 7447 %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 7447 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7447 %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 7447 %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 7447 %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 7447 %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 7447 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7447 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7447 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7447 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4506 atoms have been selected out of 7447 SELRPN: 4506 atoms have been selected out of 7447 SELRPN: 4506 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7447 SELRPN: 2941 atoms have been selected out of 7447 SELRPN: 2941 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 13518 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20971 exclusions, 7575 interactions(1-4) and 13396 GB exclusions NBONDS: found 785427 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15738.013 grad(E)=10.022 E(BOND)=2.885 E(ANGL)=6.692 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=945.840 E(ELEC)=-17999.342 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15829.106 grad(E)=8.717 E(BOND)=6.427 E(ANGL)=11.902 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=937.926 E(ELEC)=-18091.273 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-16020.039 grad(E)=7.626 E(BOND)=117.851 E(ANGL)=172.798 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=902.889 E(ELEC)=-18519.489 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-16224.640 grad(E)=6.083 E(BOND)=270.504 E(ANGL)=78.465 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=877.130 E(ELEC)=-18756.651 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-16316.769 grad(E)=6.503 E(BOND)=564.884 E(ANGL)=18.220 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=848.052 E(ELEC)=-19053.837 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-16593.590 grad(E)=5.945 E(BOND)=615.790 E(ANGL)=21.305 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=850.999 E(ELEC)=-19387.595 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-16767.421 grad(E)=8.160 E(BOND)=972.233 E(ANGL)=44.837 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=873.193 E(ELEC)=-19963.595 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-17227.230 grad(E)=10.947 E(BOND)=795.245 E(ANGL)=111.890 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=927.485 E(ELEC)=-20367.762 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-17227.321 grad(E)=11.074 E(BOND)=795.028 E(ANGL)=116.324 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=928.771 E(ELEC)=-20373.355 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-17722.986 grad(E)=8.773 E(BOND)=754.207 E(ANGL)=104.128 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=988.765 E(ELEC)=-20875.998 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17723.503 grad(E)=8.583 E(BOND)=750.357 E(ANGL)=95.367 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=985.772 E(ELEC)=-20860.909 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17895.878 grad(E)=7.192 E(BOND)=461.475 E(ANGL)=71.283 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=971.088 E(ELEC)=-20705.634 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17909.570 grad(E)=5.957 E(BOND)=506.586 E(ANGL)=43.303 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=973.622 E(ELEC)=-20738.993 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17988.056 grad(E)=5.280 E(BOND)=406.245 E(ANGL)=22.965 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=970.258 E(ELEC)=-20693.436 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-18015.391 grad(E)=5.949 E(BOND)=330.839 E(ANGL)=26.911 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=967.414 E(ELEC)=-20646.466 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-18089.749 grad(E)=6.625 E(BOND)=247.941 E(ANGL)=141.361 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=948.813 E(ELEC)=-20733.774 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-18097.198 grad(E)=5.786 E(BOND)=262.374 E(ANGL)=95.552 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=952.548 E(ELEC)=-20713.584 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-18213.946 grad(E)=5.545 E(BOND)=211.982 E(ANGL)=92.514 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=945.928 E(ELEC)=-20770.281 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0014 ----------------------- | Etotal =-18347.815 grad(E)=7.194 E(BOND)=220.634 E(ANGL)=102.345 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=945.306 E(ELEC)=-20922.010 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-18603.326 grad(E)=7.936 E(BOND)=403.717 E(ANGL)=68.677 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=929.513 E(ELEC)=-21311.143 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-18603.446 grad(E)=8.027 E(BOND)=410.239 E(ANGL)=70.578 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=929.629 E(ELEC)=-21319.803 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785737 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-18708.598 grad(E)=7.430 E(BOND)=800.767 E(ANGL)=75.231 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=901.781 E(ELEC)=-21792.288 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-18765.800 grad(E)=5.350 E(BOND)=610.716 E(ANGL)=25.827 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=908.862 E(ELEC)=-21617.116 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-18814.034 grad(E)=5.024 E(BOND)=550.144 E(ANGL)=26.680 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=905.526 E(ELEC)=-21602.295 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-18847.874 grad(E)=5.578 E(BOND)=483.050 E(ANGL)=38.947 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=900.248 E(ELEC)=-21576.031 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-18918.490 grad(E)=6.440 E(BOND)=378.165 E(ANGL)=71.760 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=915.254 E(ELEC)=-21589.580 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-18920.137 grad(E)=6.009 E(BOND)=389.187 E(ANGL)=59.566 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=912.946 E(ELEC)=-21587.747 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-19028.496 grad(E)=5.588 E(BOND)=341.220 E(ANGL)=65.263 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=943.947 E(ELEC)=-21684.837 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-19061.430 grad(E)=6.240 E(BOND)=342.474 E(ANGL)=89.832 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=984.501 E(ELEC)=-21784.148 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-19053.403 grad(E)=9.363 E(BOND)=340.875 E(ANGL)=119.099 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=1015.736 E(ELEC)=-21835.025 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-19129.467 grad(E)=5.526 E(BOND)=331.959 E(ANGL)=42.870 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=998.022 E(ELEC)=-21808.229 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-19197.864 grad(E)=5.038 E(BOND)=363.853 E(ANGL)=35.867 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=1011.754 E(ELEC)=-21915.249 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0008 ----------------------- | Etotal =-19258.632 grad(E)=5.671 E(BOND)=511.766 E(ANGL)=46.708 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=1053.127 E(ELEC)=-22176.143 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0012 ----------------------- | Etotal =-19283.388 grad(E)=7.646 E(BOND)=689.174 E(ANGL)=88.823 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=1133.627 E(ELEC)=-22500.922 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0006 ----------------------- | Etotal =-19327.372 grad(E)=5.615 E(BOND)=582.011 E(ANGL)=42.001 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=1090.459 E(ELEC)=-22347.755 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-19431.451 grad(E)=5.075 E(BOND)=486.800 E(ANGL)=29.983 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=1125.912 E(ELEC)=-22380.056 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-19460.330 grad(E)=5.842 E(BOND)=438.589 E(ANGL)=40.512 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=1163.931 E(ELEC)=-22409.274 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786733 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0011 ----------------------- | Etotal =-19242.889 grad(E)=11.128 E(BOND)=632.986 E(ANGL)=295.986 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=1315.570 E(ELEC)=-22793.343 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-19501.188 grad(E)=5.473 E(BOND)=460.194 E(ANGL)=59.052 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=1201.844 E(ELEC)=-22528.189 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-19542.189 grad(E)=5.007 E(BOND)=417.732 E(ANGL)=41.812 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=1200.486 E(ELEC)=-22508.130 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7447 X-PLOR> vector do (refx=x) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7447 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7447 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7447 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7447 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7447 SELRPN: 0 atoms have been selected out of 7447 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22341 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20971 exclusions, 7575 interactions(1-4) and 13396 GB exclusions NBONDS: found 786562 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 =-19542.189 grad(E)=5.007 E(BOND)=417.732 E(ANGL)=41.812 | | E(DIHE)=1153.121 E(IMPR)=0.018 E(VDW )=1200.486 E(ELEC)=-22508.130 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=146.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19551.974 grad(E)=4.797 E(BOND)=416.764 E(ANGL)=41.453 | | E(DIHE)=1152.863 E(IMPR)=0.019 E(VDW )=1196.825 E(ELEC)=-22511.452 | | E(HARM)=0.001 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=145.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-19620.777 grad(E)=3.576 E(BOND)=421.282 E(ANGL)=42.588 | | E(DIHE)=1150.562 E(IMPR)=0.094 E(VDW )=1164.468 E(ELEC)=-22541.315 | | E(HARM)=0.128 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=138.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-19659.405 grad(E)=5.008 E(BOND)=472.199 E(ANGL)=58.817 | | E(DIHE)=1147.209 E(IMPR)=0.443 E(VDW )=1118.161 E(ELEC)=-22585.701 | | E(HARM)=0.703 E(CDIH)=1.482 E(NCS )=0.000 E(NOE )=127.283 | | 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= 0.0004 ----------------------- | Etotal =-19851.468 grad(E)=3.797 E(BOND)=442.093 E(ANGL)=79.380 | | E(DIHE)=1140.988 E(IMPR)=3.189 E(VDW )=1025.552 E(ELEC)=-22648.563 | | E(HARM)=3.062 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=100.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-19992.943 grad(E)=6.179 E(BOND)=490.024 E(ANGL)=169.395 | | E(DIHE)=1131.067 E(IMPR)=15.265 E(VDW )=878.979 E(ELEC)=-22762.311 | | E(HARM)=13.513 E(CDIH)=9.585 E(NCS )=0.000 E(NOE )=61.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-20039.516 grad(E)=10.225 E(BOND)=561.893 E(ANGL)=357.596 | | E(DIHE)=1120.700 E(IMPR)=54.637 E(VDW )=718.365 E(ELEC)=-22956.196 | | E(HARM)=47.496 E(CDIH)=26.788 E(NCS )=0.000 E(NOE )=29.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0004 ----------------------- | Etotal =-20173.579 grad(E)=4.702 E(BOND)=419.525 E(ANGL)=248.953 | | E(DIHE)=1124.837 E(IMPR)=33.568 E(VDW )=784.542 E(ELEC)=-22868.163 | | E(HARM)=28.772 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=40.912 | | 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= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-20296.355 grad(E)=3.493 E(BOND)=391.304 E(ANGL)=272.285 | | E(DIHE)=1120.732 E(IMPR)=43.705 E(VDW )=747.687 E(ELEC)=-22954.712 | | E(HARM)=39.849 E(CDIH)=8.243 E(NCS )=0.000 E(NOE )=34.553 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-20302.224 grad(E)=4.185 E(BOND)=404.227 E(ANGL)=282.481 | | E(DIHE)=1119.690 E(IMPR)=46.741 E(VDW )=738.577 E(ELEC)=-22978.183 | | E(HARM)=43.363 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=33.064 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-20404.973 grad(E)=3.730 E(BOND)=443.672 E(ANGL)=287.815 | | E(DIHE)=1116.008 E(IMPR)=52.544 E(VDW )=711.142 E(ELEC)=-23105.600 | | E(HARM)=55.951 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=29.885 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-20404.983 grad(E)=3.765 E(BOND)=444.845 E(ANGL)=288.005 | | E(DIHE)=1115.974 E(IMPR)=52.608 E(VDW )=710.891 E(ELEC)=-23106.868 | | E(HARM)=56.093 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=29.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-20501.386 grad(E)=3.302 E(BOND)=488.205 E(ANGL)=252.592 | | E(DIHE)=1113.859 E(IMPR)=52.698 E(VDW )=685.130 E(ELEC)=-23193.252 | | E(HARM)=67.486 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=29.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-20503.645 grad(E)=3.827 E(BOND)=507.179 E(ANGL)=248.764 | | E(DIHE)=1113.579 E(IMPR)=52.832 E(VDW )=680.884 E(ELEC)=-23208.660 | | E(HARM)=69.803 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=29.486 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-20603.463 grad(E)=3.694 E(BOND)=524.180 E(ANGL)=231.761 | | E(DIHE)=1111.944 E(IMPR)=51.071 E(VDW )=655.239 E(ELEC)=-23297.864 | | E(HARM)=87.575 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=31.055 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-20603.470 grad(E)=3.726 E(BOND)=524.916 E(ANGL)=231.794 | | E(DIHE)=1111.936 E(IMPR)=51.066 E(VDW )=655.045 E(ELEC)=-23298.623 | | E(HARM)=87.746 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=31.076 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-20687.721 grad(E)=3.953 E(BOND)=492.739 E(ANGL)=240.172 | | E(DIHE)=1111.139 E(IMPR)=51.141 E(VDW )=635.995 E(ELEC)=-23364.341 | | E(HARM)=110.103 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=32.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= -0.0001 ----------------------- | Etotal =-20688.857 grad(E)=3.526 E(BOND)=489.088 E(ANGL)=237.427 | | E(DIHE)=1111.190 E(IMPR)=51.023 E(VDW )=637.696 E(ELEC)=-23357.574 | | E(HARM)=107.551 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=32.682 | | 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= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-20768.434 grad(E)=3.027 E(BOND)=425.690 E(ANGL)=237.706 | | E(DIHE)=1109.037 E(IMPR)=53.075 E(VDW )=621.381 E(ELEC)=-23380.842 | | E(HARM)=130.001 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=33.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20768.581 grad(E)=3.157 E(BOND)=425.411 E(ANGL)=238.219 | | E(DIHE)=1108.946 E(IMPR)=53.201 E(VDW )=620.761 E(ELEC)=-23381.871 | | E(HARM)=131.096 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=33.092 | | 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= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-20830.418 grad(E)=3.390 E(BOND)=396.302 E(ANGL)=243.677 | | E(DIHE)=1105.124 E(IMPR)=56.791 E(VDW )=609.113 E(ELEC)=-23430.537 | | E(HARM)=154.550 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=31.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20830.478 grad(E)=3.286 E(BOND)=395.713 E(ANGL)=243.224 | | E(DIHE)=1105.233 E(IMPR)=56.669 E(VDW )=609.411 E(ELEC)=-23429.063 | | E(HARM)=153.789 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=31.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20903.938 grad(E)=2.797 E(BOND)=393.568 E(ANGL)=249.794 | | E(DIHE)=1102.010 E(IMPR)=61.714 E(VDW )=598.761 E(ELEC)=-23524.027 | | E(HARM)=180.198 E(CDIH)=5.102 E(NCS )=0.000 E(NOE )=28.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-20906.304 grad(E)=3.299 E(BOND)=401.600 E(ANGL)=253.786 | | E(DIHE)=1101.434 E(IMPR)=62.915 E(VDW )=596.971 E(ELEC)=-23544.305 | | E(HARM)=186.304 E(CDIH)=6.442 E(NCS )=0.000 E(NOE )=28.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20968.943 grad(E)=3.480 E(BOND)=443.439 E(ANGL)=263.753 | | E(DIHE)=1098.502 E(IMPR)=69.190 E(VDW )=591.229 E(ELEC)=-23688.954 | | E(HARM)=221.910 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=26.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-20970.761 grad(E)=2.953 E(BOND)=429.609 E(ANGL)=260.511 | | E(DIHE)=1098.860 E(IMPR)=68.209 E(VDW )=591.736 E(ELEC)=-23668.142 | | E(HARM)=216.459 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=26.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-21021.357 grad(E)=2.735 E(BOND)=463.547 E(ANGL)=262.359 | | E(DIHE)=1096.224 E(IMPR)=71.531 E(VDW )=592.367 E(ELEC)=-23776.761 | | E(HARM)=241.704 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=24.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21021.382 grad(E)=2.675 E(BOND)=461.943 E(ANGL)=262.151 | | E(DIHE)=1096.278 E(IMPR)=71.452 E(VDW )=592.324 E(ELEC)=-23774.384 | | E(HARM)=241.123 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=24.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-21067.503 grad(E)=2.298 E(BOND)=479.802 E(ANGL)=262.624 | | E(DIHE)=1095.144 E(IMPR)=73.175 E(VDW )=597.497 E(ELEC)=-23861.925 | | E(HARM)=260.761 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=23.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-21068.137 grad(E)=2.574 E(BOND)=486.289 E(ANGL)=263.487 | | E(DIHE)=1095.007 E(IMPR)=73.439 E(VDW )=598.298 E(ELEC)=-23873.458 | | E(HARM)=263.489 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=23.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-21112.252 grad(E)=2.742 E(BOND)=486.511 E(ANGL)=261.335 | | E(DIHE)=1093.953 E(IMPR)=74.261 E(VDW )=609.823 E(ELEC)=-23945.349 | | E(HARM)=283.335 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=22.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-21112.263 grad(E)=2.788 E(BOND)=487.067 E(ANGL)=261.406 | | E(DIHE)=1093.940 E(IMPR)=74.280 E(VDW )=610.030 E(ELEC)=-23946.548 | | E(HARM)=283.686 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=22.331 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-21166.203 grad(E)=2.361 E(BOND)=464.612 E(ANGL)=259.405 | | E(DIHE)=1091.861 E(IMPR)=74.601 E(VDW )=617.487 E(ELEC)=-24003.041 | | E(HARM)=305.260 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=21.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-21168.983 grad(E)=2.922 E(BOND)=466.769 E(ANGL)=261.284 | | E(DIHE)=1091.360 E(IMPR)=74.833 E(VDW )=619.980 E(ELEC)=-24019.129 | | E(HARM)=311.884 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=21.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-21223.797 grad(E)=2.759 E(BOND)=441.760 E(ANGL)=272.022 | | E(DIHE)=1090.116 E(IMPR)=75.689 E(VDW )=626.917 E(ELEC)=-24097.702 | | E(HARM)=342.399 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=22.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21223.857 grad(E)=2.670 E(BOND)=441.264 E(ANGL)=271.354 | | E(DIHE)=1090.147 E(IMPR)=75.644 E(VDW )=626.638 E(ELEC)=-24095.175 | | E(HARM)=341.346 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=22.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-21261.906 grad(E)=2.906 E(BOND)=435.613 E(ANGL)=278.747 | | E(DIHE)=1089.198 E(IMPR)=76.266 E(VDW )=637.974 E(ELEC)=-24172.367 | | E(HARM)=366.773 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=23.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-21262.988 grad(E)=2.467 E(BOND)=431.296 E(ANGL)=276.795 | | E(DIHE)=1089.320 E(IMPR)=76.136 E(VDW )=636.205 E(ELEC)=-24161.310 | | E(HARM)=362.943 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=23.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-21305.926 grad(E)=2.048 E(BOND)=435.434 E(ANGL)=272.489 | | E(DIHE)=1087.563 E(IMPR)=76.068 E(VDW )=644.645 E(ELEC)=-24228.974 | | E(HARM)=382.224 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=23.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-21309.705 grad(E)=2.678 E(BOND)=447.056 E(ANGL)=272.729 | | E(DIHE)=1086.894 E(IMPR)=76.153 E(VDW )=648.415 E(ELEC)=-24256.035 | | E(HARM)=390.422 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=23.408 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22341 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21700.127 grad(E)=2.742 E(BOND)=447.056 E(ANGL)=272.729 | | E(DIHE)=1086.894 E(IMPR)=76.153 E(VDW )=648.415 E(ELEC)=-24256.035 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=23.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-21709.150 grad(E)=2.234 E(BOND)=441.640 E(ANGL)=271.203 | | E(DIHE)=1086.833 E(IMPR)=76.181 E(VDW )=648.288 E(ELEC)=-24257.831 | | E(HARM)=0.004 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=23.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-21725.594 grad(E)=1.842 E(BOND)=437.312 E(ANGL)=267.082 | | E(DIHE)=1086.598 E(IMPR)=76.319 E(VDW )=647.832 E(ELEC)=-24265.188 | | E(HARM)=0.108 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=22.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21742.728 grad(E)=1.320 E(BOND)=438.206 E(ANGL)=262.367 | | E(DIHE)=1085.898 E(IMPR)=76.542 E(VDW )=648.275 E(ELEC)=-24278.192 | | E(HARM)=0.235 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=22.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-21748.172 grad(E)=1.881 E(BOND)=447.854 E(ANGL)=259.475 | | E(DIHE)=1085.264 E(IMPR)=76.813 E(VDW )=648.802 E(ELEC)=-24290.744 | | E(HARM)=0.468 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=22.246 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 786974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21774.742 grad(E)=1.790 E(BOND)=463.056 E(ANGL)=255.886 | | E(DIHE)=1083.938 E(IMPR)=77.770 E(VDW )=648.821 E(ELEC)=-24330.390 | | E(HARM)=1.354 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=21.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21775.598 grad(E)=2.131 E(BOND)=469.557 E(ANGL)=256.180 | | E(DIHE)=1083.695 E(IMPR)=78.028 E(VDW )=648.902 E(ELEC)=-24338.895 | | E(HARM)=1.633 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=21.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-21806.581 grad(E)=2.009 E(BOND)=479.339 E(ANGL)=259.974 | | E(DIHE)=1082.644 E(IMPR)=79.758 E(VDW )=645.564 E(ELEC)=-24382.867 | | E(HARM)=3.860 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=21.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-21807.087 grad(E)=2.269 E(BOND)=483.207 E(ANGL)=261.494 | | E(DIHE)=1082.533 E(IMPR)=80.063 E(VDW )=645.161 E(ELEC)=-24389.216 | | E(HARM)=4.287 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=21.959 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-21842.686 grad(E)=2.047 E(BOND)=477.586 E(ANGL)=273.590 | | E(DIHE)=1080.656 E(IMPR)=82.456 E(VDW )=642.520 E(ELEC)=-24433.589 | | E(HARM)=8.501 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=22.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21843.344 grad(E)=2.335 E(BOND)=480.074 E(ANGL)=276.383 | | E(DIHE)=1080.399 E(IMPR)=82.891 E(VDW )=642.217 E(ELEC)=-24440.498 | | E(HARM)=9.322 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=22.643 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21882.215 grad(E)=2.340 E(BOND)=462.203 E(ANGL)=291.778 | | E(DIHE)=1078.540 E(IMPR)=85.591 E(VDW )=643.082 E(ELEC)=-24486.160 | | E(HARM)=16.500 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=24.034 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-21882.451 grad(E)=2.525 E(BOND)=462.911 E(ANGL)=293.550 | | E(DIHE)=1078.393 E(IMPR)=85.845 E(VDW )=643.223 E(ELEC)=-24490.020 | | E(HARM)=17.226 E(CDIH)=2.250 E(NCS )=0.000 E(NOE )=24.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-21925.236 grad(E)=2.412 E(BOND)=444.814 E(ANGL)=299.216 | | E(DIHE)=1076.525 E(IMPR)=88.570 E(VDW )=647.088 E(ELEC)=-24537.385 | | E(HARM)=28.124 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=25.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-21925.605 grad(E)=2.644 E(BOND)=445.864 E(ANGL)=300.463 | | E(DIHE)=1076.346 E(IMPR)=88.875 E(VDW )=647.582 E(ELEC)=-24542.243 | | E(HARM)=29.426 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=25.740 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-21976.470 grad(E)=2.404 E(BOND)=438.969 E(ANGL)=305.605 | | E(DIHE)=1073.966 E(IMPR)=91.863 E(VDW )=656.463 E(ELEC)=-24617.565 | | E(HARM)=45.295 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=26.513 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21978.073 grad(E)=2.858 E(BOND)=443.709 E(ANGL)=308.441 | | E(DIHE)=1073.528 E(IMPR)=92.571 E(VDW )=658.611 E(ELEC)=-24633.631 | | E(HARM)=49.211 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=26.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-22030.643 grad(E)=2.798 E(BOND)=459.950 E(ANGL)=312.539 | | E(DIHE)=1071.470 E(IMPR)=96.679 E(VDW )=670.927 E(ELEC)=-24747.174 | | E(HARM)=74.770 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=27.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-22030.643 grad(E)=2.798 E(BOND)=459.949 E(ANGL)=312.539 | | E(DIHE)=1071.470 E(IMPR)=96.679 E(VDW )=670.927 E(ELEC)=-24747.173 | | E(HARM)=74.769 E(CDIH)=2.982 E(NCS )=0.000 E(NOE )=27.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-22074.176 grad(E)=2.905 E(BOND)=490.809 E(ANGL)=312.185 | | E(DIHE)=1069.678 E(IMPR)=100.472 E(VDW )=683.815 E(ELEC)=-24866.364 | | E(HARM)=104.486 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=27.013 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-22074.975 grad(E)=2.545 E(BOND)=482.811 E(ANGL)=311.305 | | E(DIHE)=1069.872 E(IMPR)=99.977 E(VDW )=682.149 E(ELEC)=-24852.170 | | E(HARM)=100.649 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=27.010 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-22118.098 grad(E)=2.281 E(BOND)=496.839 E(ANGL)=308.893 | | E(DIHE)=1068.146 E(IMPR)=101.928 E(VDW )=695.548 E(ELEC)=-24942.174 | | E(HARM)=124.308 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=26.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-22119.481 grad(E)=2.702 E(BOND)=505.555 E(ANGL)=309.448 | | E(DIHE)=1067.796 E(IMPR)=102.417 E(VDW )=698.589 E(ELEC)=-24961.462 | | E(HARM)=129.768 E(CDIH)=2.217 E(NCS )=0.000 E(NOE )=26.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 787642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-22164.947 grad(E)=2.607 E(BOND)=511.997 E(ANGL)=304.502 | | E(DIHE)=1065.508 E(IMPR)=104.337 E(VDW )=715.531 E(ELEC)=-25056.228 | | E(HARM)=161.562 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=25.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-22164.976 grad(E)=2.673 E(BOND)=512.980 E(ANGL)=304.547 | | E(DIHE)=1065.454 E(IMPR)=104.399 E(VDW )=715.996 E(ELEC)=-25058.688 | | E(HARM)=162.444 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=25.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-22210.631 grad(E)=2.440 E(BOND)=498.429 E(ANGL)=302.944 | | E(DIHE)=1063.538 E(IMPR)=105.671 E(VDW )=732.090 E(ELEC)=-25136.744 | | E(HARM)=197.195 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=23.802 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-22210.667 grad(E)=2.510 E(BOND)=498.896 E(ANGL)=303.140 | | E(DIHE)=1063.493 E(IMPR)=105.724 E(VDW )=732.596 E(ELEC)=-25139.035 | | E(HARM)=198.280 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=23.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-22246.136 grad(E)=2.473 E(BOND)=477.797 E(ANGL)=308.460 | | E(DIHE)=1061.903 E(IMPR)=105.817 E(VDW )=747.358 E(ELEC)=-25204.274 | | E(HARM)=231.705 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=23.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-22246.603 grad(E)=2.208 E(BOND)=477.026 E(ANGL)=307.161 | | E(DIHE)=1062.043 E(IMPR)=105.770 E(VDW )=745.744 E(ELEC)=-25197.566 | | E(HARM)=228.103 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=23.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-22274.117 grad(E)=1.964 E(BOND)=466.097 E(ANGL)=308.907 | | E(DIHE)=1061.058 E(IMPR)=105.142 E(VDW )=752.363 E(ELEC)=-25244.091 | | E(HARM)=251.221 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=23.295 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-22274.118 grad(E)=1.956 E(BOND)=466.053 E(ANGL)=308.880 | | E(DIHE)=1061.062 E(IMPR)=105.144 E(VDW )=752.331 E(ELEC)=-25243.883 | | E(HARM)=251.114 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=23.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-22296.872 grad(E)=1.884 E(BOND)=469.271 E(ANGL)=304.720 | | E(DIHE)=1059.965 E(IMPR)=104.103 E(VDW )=756.030 E(ELEC)=-25285.232 | | E(HARM)=268.918 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=23.623 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-22296.978 grad(E)=2.012 E(BOND)=470.681 E(ANGL)=304.659 | | E(DIHE)=1059.887 E(IMPR)=104.041 E(VDW )=756.328 E(ELEC)=-25288.264 | | E(HARM)=270.269 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=23.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-22321.371 grad(E)=1.972 E(BOND)=481.304 E(ANGL)=296.874 | | E(DIHE)=1057.816 E(IMPR)=103.189 E(VDW )=761.628 E(ELEC)=-25339.334 | | E(HARM)=289.857 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=24.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-22321.472 grad(E)=2.096 E(BOND)=483.148 E(ANGL)=296.604 | | E(DIHE)=1057.679 E(IMPR)=103.153 E(VDW )=762.029 E(ELEC)=-25342.856 | | E(HARM)=291.260 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=24.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-22350.241 grad(E)=1.826 E(BOND)=490.019 E(ANGL)=287.978 | | E(DIHE)=1055.939 E(IMPR)=103.256 E(VDW )=771.986 E(ELEC)=-25401.902 | | E(HARM)=312.839 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=26.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-22351.113 grad(E)=2.119 E(BOND)=494.694 E(ANGL)=287.184 | | E(DIHE)=1055.619 E(IMPR)=103.375 E(VDW )=774.209 E(ELEC)=-25414.161 | | E(HARM)=317.520 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=27.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-22364.334 grad(E)=2.738 E(BOND)=504.895 E(ANGL)=278.236 | | E(DIHE)=1054.852 E(IMPR)=104.825 E(VDW )=789.743 E(ELEC)=-25474.613 | | E(HARM)=343.691 E(CDIH)=3.033 E(NCS )=0.000 E(NOE )=31.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-22370.160 grad(E)=1.685 E(BOND)=493.450 E(ANGL)=279.766 | | E(DIHE)=1055.082 E(IMPR)=104.210 E(VDW )=783.986 E(ELEC)=-25453.057 | | E(HARM)=334.098 E(CDIH)=2.656 E(NCS )=0.000 E(NOE )=29.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-22384.910 grad(E)=1.416 E(BOND)=491.096 E(ANGL)=277.617 | | E(DIHE)=1054.485 E(IMPR)=105.044 E(VDW )=786.273 E(ELEC)=-25474.707 | | E(HARM)=343.384 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=30.069 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7447 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7447 atoms have been selected out of 7447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17554 3.85882 -12.50788 velocity [A/ps] : 0.00408 -0.00246 0.01933 ang. mom. [amu A/ps] : 121850.75104 148442.69712 5277.86938 kin. ener. [Kcal/mol] : 0.17637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17554 3.85882 -12.50788 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)=-20516.495 E(kin)=2211.799 temperature=99.640 | | Etotal =-22728.294 grad(E)=1.482 E(BOND)=491.096 E(ANGL)=277.617 | | E(DIHE)=1054.485 E(IMPR)=105.044 E(VDW )=786.273 E(ELEC)=-25474.707 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=30.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-18429.435 E(kin)=1977.659 temperature=89.092 | | Etotal =-20407.094 grad(E)=16.206 E(BOND)=1132.708 E(ANGL)=808.270 | | E(DIHE)=1054.414 E(IMPR)=151.018 E(VDW )=741.628 E(ELEC)=-25029.903 | | E(HARM)=698.831 E(CDIH)=4.211 E(NCS )=0.000 E(NOE )=31.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19224.206 E(kin)=1883.018 temperature=84.829 | | Etotal =-21107.224 grad(E)=13.611 E(BOND)=920.857 E(ANGL)=660.211 | | E(DIHE)=1053.027 E(IMPR)=128.962 E(VDW )=807.283 E(ELEC)=-25254.474 | | E(HARM)=534.504 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=37.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=656.088 E(kin)=218.937 temperature=9.863 | | Etotal =536.797 grad(E)=2.315 E(BOND)=120.015 E(ANGL)=112.160 | | E(DIHE)=2.415 E(IMPR)=10.840 E(VDW )=39.464 E(ELEC)=152.375 | | E(HARM)=239.923 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=2.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18673.772 E(kin)=2246.624 temperature=101.209 | | Etotal =-20920.396 grad(E)=15.687 E(BOND)=921.435 E(ANGL)=767.528 | | E(DIHE)=1058.039 E(IMPR)=184.795 E(VDW )=877.990 E(ELEC)=-25416.062 | | E(HARM)=645.646 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=35.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18493.822 E(kin)=2269.823 temperature=102.254 | | Etotal =-20763.645 grad(E)=14.980 E(BOND)=987.887 E(ANGL)=732.682 | | E(DIHE)=1055.805 E(IMPR)=170.724 E(VDW )=816.510 E(ELEC)=-25280.675 | | E(HARM)=713.740 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=34.089 | | 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)=86.835 E(kin)=146.010 temperature=6.578 | | Etotal =174.624 grad(E)=1.336 E(BOND)=101.763 E(ANGL)=73.912 | | E(DIHE)=1.526 E(IMPR)=11.975 E(VDW )=37.513 E(ELEC)=129.369 | | E(HARM)=39.358 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=2.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18859.014 E(kin)=2076.420 temperature=93.541 | | Etotal =-20935.434 grad(E)=14.296 E(BOND)=954.372 E(ANGL)=696.447 | | E(DIHE)=1054.416 E(IMPR)=149.843 E(VDW )=811.897 E(ELEC)=-25267.574 | | E(HARM)=624.122 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=35.760 | | E(COUP)=0.000 E(CARB)=0.000 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)=593.600 E(kin)=268.385 temperature=12.091 | | Etotal =434.550 grad(E)=2.010 E(BOND)=116.202 E(ANGL)=101.659 | | E(DIHE)=2.451 E(IMPR)=23.801 E(VDW )=38.776 E(ELEC)=141.947 | | E(HARM)=193.875 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=3.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18636.447 E(kin)=2315.499 temperature=104.312 | | Etotal =-20951.946 grad(E)=14.090 E(BOND)=968.318 E(ANGL)=671.238 | | E(DIHE)=1063.330 E(IMPR)=169.911 E(VDW )=764.930 E(ELEC)=-25263.545 | | E(HARM)=629.507 E(CDIH)=6.878 E(NCS )=0.000 E(NOE )=37.488 | | 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)=-18657.106 E(kin)=2215.499 temperature=99.807 | | Etotal =-20872.605 grad(E)=14.641 E(BOND)=971.617 E(ANGL)=715.299 | | E(DIHE)=1061.265 E(IMPR)=179.036 E(VDW )=834.933 E(ELEC)=-25314.780 | | E(HARM)=638.339 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=35.705 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.516 E(kin)=118.727 temperature=5.349 | | Etotal =114.380 grad(E)=1.174 E(BOND)=85.504 E(ANGL)=51.742 | | E(DIHE)=2.033 E(IMPR)=3.110 E(VDW )=38.739 E(ELEC)=49.728 | | E(HARM)=5.701 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=2.789 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-18791.711 E(kin)=2122.780 temperature=95.630 | | Etotal =-20914.491 grad(E)=14.411 E(BOND)=960.121 E(ANGL)=702.731 | | E(DIHE)=1056.699 E(IMPR)=159.574 E(VDW )=819.575 E(ELEC)=-25283.309 | | E(HARM)=628.861 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=35.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=494.086 E(kin)=238.784 temperature=10.757 | | Etotal =362.115 grad(E)=1.783 E(BOND)=107.262 E(ANGL)=88.662 | | E(DIHE)=3.976 E(IMPR)=23.880 E(VDW )=40.256 E(ELEC)=121.458 | | E(HARM)=158.474 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=3.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 788902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18745.754 E(kin)=2142.381 temperature=96.513 | | Etotal =-20888.134 grad(E)=14.757 E(BOND)=1005.348 E(ANGL)=715.460 | | E(DIHE)=1066.099 E(IMPR)=154.504 E(VDW )=822.919 E(ELEC)=-25350.610 | | E(HARM)=654.673 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=36.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18718.657 E(kin)=2235.608 temperature=100.712 | | Etotal =-20954.265 grad(E)=14.560 E(BOND)=954.794 E(ANGL)=704.966 | | E(DIHE)=1064.804 E(IMPR)=159.168 E(VDW )=786.926 E(ELEC)=-25302.913 | | E(HARM)=637.811 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=34.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.244 E(kin)=86.807 temperature=3.911 | | Etotal =79.805 grad(E)=0.665 E(BOND)=66.235 E(ANGL)=31.862 | | E(DIHE)=1.792 E(IMPR)=3.822 E(VDW )=20.244 E(ELEC)=45.257 | | E(HARM)=14.149 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=1.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18773.448 E(kin)=2150.987 temperature=96.900 | | Etotal =-20924.435 grad(E)=14.448 E(BOND)=958.789 E(ANGL)=703.290 | | E(DIHE)=1058.725 E(IMPR)=159.473 E(VDW )=811.413 E(ELEC)=-25288.210 | | E(HARM)=631.098 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=35.455 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=429.291 E(kin)=216.873 temperature=9.770 | | Etotal =316.598 grad(E)=1.581 E(BOND)=98.645 E(ANGL)=78.425 | | E(DIHE)=4.997 E(IMPR)=20.770 E(VDW )=38.958 E(ELEC)=107.927 | | E(HARM)=137.479 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=2.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17512 3.86006 -12.50662 velocity [A/ps] : -0.00424 0.03818 0.00833 ang. mom. [amu A/ps] : -19906.30209 -65324.09498 67179.64365 kin. ener. [Kcal/mol] : 0.68763 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: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17512 3.86006 -12.50662 velocity [A/ps] : 0.00504 -0.00508 0.00006 ang. mom. [amu A/ps] : 141596.53374 -78941.55686-120665.70157 kin. ener. [Kcal/mol] : 0.02279 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17512 3.86006 -12.50662 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)=-16996.781 E(kin)=4546.026 temperature=204.795 | | Etotal =-21542.807 grad(E)=14.476 E(BOND)=1005.348 E(ANGL)=715.460 | | E(DIHE)=1066.099 E(IMPR)=154.504 E(VDW )=822.919 E(ELEC)=-25350.610 | | E(HARM)=0.000 E(CDIH)=6.616 E(NCS )=0.000 E(NOE )=36.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14179.829 E(kin)=4218.450 temperature=190.038 | | Etotal =-18398.279 grad(E)=23.928 E(BOND)=1952.519 E(ANGL)=1298.192 | | E(DIHE)=1062.798 E(IMPR)=190.103 E(VDW )=731.924 E(ELEC)=-24921.351 | | E(HARM)=1236.910 E(CDIH)=9.336 E(NCS )=0.000 E(NOE )=41.288 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15266.754 E(kin)=3979.996 temperature=179.296 | | Etotal =-19246.750 grad(E)=21.743 E(BOND)=1619.928 E(ANGL)=1148.594 | | E(DIHE)=1064.935 E(IMPR)=168.243 E(VDW )=856.408 E(ELEC)=-25156.848 | | E(HARM)=997.274 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=45.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=921.851 E(kin)=285.366 temperature=12.856 | | Etotal =764.407 grad(E)=1.853 E(BOND)=155.407 E(ANGL)=133.762 | | E(DIHE)=2.460 E(IMPR)=11.405 E(VDW )=65.792 E(ELEC)=165.903 | | E(HARM)=416.581 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=4.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14286.545 E(kin)=4477.705 temperature=201.717 | | Etotal =-18764.250 grad(E)=24.126 E(BOND)=1779.444 E(ANGL)=1296.415 | | E(DIHE)=1055.941 E(IMPR)=183.539 E(VDW )=966.885 E(ELEC)=-25252.308 | | E(HARM)=1142.971 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=49.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14183.815 E(kin)=4465.916 temperature=201.186 | | Etotal =-18649.731 grad(E)=23.221 E(BOND)=1772.013 E(ANGL)=1262.306 | | E(DIHE)=1062.167 E(IMPR)=191.821 E(VDW )=846.528 E(ELEC)=-25053.068 | | E(HARM)=1215.966 E(CDIH)=9.724 E(NCS )=0.000 E(NOE )=42.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.393 E(kin)=146.565 temperature=6.603 | | Etotal =153.089 grad(E)=0.969 E(BOND)=99.149 E(ANGL)=80.275 | | E(DIHE)=3.537 E(IMPR)=3.516 E(VDW )=77.166 E(ELEC)=117.130 | | E(HARM)=32.038 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=3.351 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14725.284 E(kin)=4222.956 temperature=190.241 | | Etotal =-18948.240 grad(E)=22.482 E(BOND)=1695.970 E(ANGL)=1205.450 | | E(DIHE)=1063.551 E(IMPR)=180.032 E(VDW )=851.468 E(ELEC)=-25104.958 | | E(HARM)=1106.620 E(CDIH)=9.269 E(NCS )=0.000 E(NOE )=44.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=847.934 E(kin)=332.396 temperature=14.974 | | Etotal =626.885 grad(E)=1.653 E(BOND)=150.909 E(ANGL)=124.100 | | E(DIHE)=3.346 E(IMPR)=14.498 E(VDW )=71.875 E(ELEC)=152.690 | | E(HARM)=315.023 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=4.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14244.809 E(kin)=4409.060 temperature=198.625 | | Etotal =-18653.868 grad(E)=23.027 E(BOND)=1763.905 E(ANGL)=1222.223 | | E(DIHE)=1066.772 E(IMPR)=172.336 E(VDW )=812.406 E(ELEC)=-24927.678 | | E(HARM)=1181.802 E(CDIH)=8.127 E(NCS )=0.000 E(NOE )=46.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14317.657 E(kin)=4428.911 temperature=199.519 | | Etotal =-18746.568 grad(E)=22.988 E(BOND)=1742.951 E(ANGL)=1225.589 | | E(DIHE)=1064.623 E(IMPR)=177.261 E(VDW )=867.133 E(ELEC)=-25017.823 | | E(HARM)=1135.614 E(CDIH)=10.701 E(NCS )=0.000 E(NOE )=47.383 | | 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)=24.177 E(kin)=122.379 temperature=5.513 | | Etotal =124.908 grad(E)=0.870 E(BOND)=83.829 E(ANGL)=58.152 | | E(DIHE)=3.662 E(IMPR)=4.620 E(VDW )=55.077 E(ELEC)=84.644 | | E(HARM)=21.135 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=2.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14589.409 E(kin)=4291.608 temperature=193.334 | | Etotal =-18881.016 grad(E)=22.651 E(BOND)=1711.630 E(ANGL)=1212.163 | | E(DIHE)=1063.908 E(IMPR)=179.108 E(VDW )=856.690 E(ELEC)=-25075.913 | | E(HARM)=1116.285 E(CDIH)=9.747 E(NCS )=0.000 E(NOE )=45.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=718.643 E(kin)=296.777 temperature=13.370 | | Etotal =525.575 grad(E)=1.460 E(BOND)=134.221 E(ANGL)=107.166 | | E(DIHE)=3.492 E(IMPR)=12.204 E(VDW )=67.154 E(ELEC)=140.065 | | E(HARM)=257.867 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=3.933 | | 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 789062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14337.495 E(kin)=4569.447 temperature=205.850 | | Etotal =-18906.942 grad(E)=22.026 E(BOND)=1663.474 E(ANGL)=1184.315 | | E(DIHE)=1070.288 E(IMPR)=186.571 E(VDW )=853.854 E(ELEC)=-25032.559 | | E(HARM)=1104.932 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=52.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14288.440 E(kin)=4459.138 temperature=200.881 | | Etotal =-18747.578 grad(E)=23.033 E(BOND)=1744.851 E(ANGL)=1246.502 | | E(DIHE)=1072.473 E(IMPR)=181.089 E(VDW )=871.970 E(ELEC)=-25069.470 | | E(HARM)=1144.341 E(CDIH)=9.494 E(NCS )=0.000 E(NOE )=51.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.174 E(kin)=89.818 temperature=4.046 | | Etotal =90.721 grad(E)=0.556 E(BOND)=79.539 E(ANGL)=41.964 | | E(DIHE)=3.222 E(IMPR)=7.351 E(VDW )=31.080 E(ELEC)=75.622 | | E(HARM)=17.912 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=2.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14514.166 E(kin)=4333.490 temperature=195.221 | | Etotal =-18847.657 grad(E)=22.746 E(BOND)=1719.935 E(ANGL)=1220.748 | | E(DIHE)=1066.049 E(IMPR)=179.603 E(VDW )=860.510 E(ELEC)=-25074.302 | | E(HARM)=1123.299 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=46.818 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=636.065 E(kin)=270.807 temperature=12.200 | | Etotal =461.051 grad(E)=1.305 E(BOND)=123.693 E(ANGL)=96.305 | | E(DIHE)=5.049 E(IMPR)=11.223 E(VDW )=60.560 E(ELEC)=127.087 | | E(HARM)=223.829 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=4.390 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17198 3.86041 -12.50847 velocity [A/ps] : 0.01094 0.00219 -0.01394 ang. mom. [amu A/ps] : 14086.20058 -81699.38733 29753.05361 kin. ener. [Kcal/mol] : 0.14181 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: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17198 3.86041 -12.50847 velocity [A/ps] : 0.01983 -0.00075 -0.00638 ang. mom. [amu A/ps] : -21173.92165-216518.68116 -83817.33396 kin. ener. [Kcal/mol] : 0.19331 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17198 3.86041 -12.50847 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)=-13346.624 E(kin)=6665.251 temperature=300.265 | | Etotal =-20011.874 grad(E)=21.596 E(BOND)=1663.474 E(ANGL)=1184.315 | | E(DIHE)=1070.288 E(IMPR)=186.571 E(VDW )=853.854 E(ELEC)=-25032.559 | | E(HARM)=0.000 E(CDIH)=9.385 E(NCS )=0.000 E(NOE )=52.798 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9590.419 E(kin)=6466.426 temperature=291.308 | | Etotal =-16056.845 grad(E)=29.619 E(BOND)=2734.680 E(ANGL)=1844.016 | | E(DIHE)=1071.062 E(IMPR)=219.293 E(VDW )=710.830 E(ELEC)=-24486.571 | | E(HARM)=1784.017 E(CDIH)=8.577 E(NCS )=0.000 E(NOE )=57.249 | | 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)=-11129.248 E(kin)=6046.019 temperature=272.369 | | Etotal =-17175.267 grad(E)=27.655 E(BOND)=2332.792 E(ANGL)=1681.977 | | E(DIHE)=1072.682 E(IMPR)=196.991 E(VDW )=846.719 E(ELEC)=-24796.094 | | E(HARM)=1423.644 E(CDIH)=10.384 E(NCS )=0.000 E(NOE )=55.637 | | 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)=1222.681 E(kin)=312.366 temperature=14.072 | | Etotal =1046.354 grad(E)=1.753 E(BOND)=198.538 E(ANGL)=168.496 | | E(DIHE)=2.168 E(IMPR)=14.975 E(VDW )=86.767 E(ELEC)=226.050 | | E(HARM)=611.612 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=3.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9739.771 E(kin)=6663.632 temperature=300.192 | | Etotal =-16403.403 grad(E)=29.992 E(BOND)=2518.004 E(ANGL)=1952.830 | | E(DIHE)=1071.024 E(IMPR)=213.272 E(VDW )=944.562 E(ELEC)=-24771.712 | | E(HARM)=1592.182 E(CDIH)=13.388 E(NCS )=0.000 E(NOE )=63.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9636.142 E(kin)=6690.899 temperature=301.420 | | Etotal =-16327.040 grad(E)=29.320 E(BOND)=2549.228 E(ANGL)=1838.099 | | E(DIHE)=1075.603 E(IMPR)=215.648 E(VDW )=806.182 E(ELEC)=-24518.035 | | E(HARM)=1633.476 E(CDIH)=11.429 E(NCS )=0.000 E(NOE )=61.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.567 E(kin)=114.981 temperature=5.180 | | Etotal =129.325 grad(E)=0.685 E(BOND)=86.132 E(ANGL)=84.264 | | E(DIHE)=2.739 E(IMPR)=5.622 E(VDW )=77.471 E(ELEC)=135.594 | | E(HARM)=34.555 E(CDIH)=1.789 E(NCS )=0.000 E(NOE )=2.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10382.695 E(kin)=6368.459 temperature=286.894 | | Etotal =-16751.154 grad(E)=28.488 E(BOND)=2441.010 E(ANGL)=1760.038 | | E(DIHE)=1074.143 E(IMPR)=206.319 E(VDW )=826.451 E(ELEC)=-24657.064 | | E(HARM)=1528.560 E(CDIH)=10.907 E(NCS )=0.000 E(NOE )=58.483 | | 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 100 steps ----------------------- | E(kin)+E(total)=1142.986 E(kin)=399.204 temperature=17.984 | | Etotal =857.708 grad(E)=1.570 E(BOND)=187.428 E(ANGL)=154.399 | | E(DIHE)=2.870 E(IMPR)=14.661 E(VDW )=84.711 E(ELEC)=232.533 | | E(HARM)=445.689 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=3.982 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789411 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9696.872 E(kin)=6578.256 temperature=296.346 | | Etotal =-16275.129 grad(E)=29.245 E(BOND)=2498.204 E(ANGL)=1839.430 | | E(DIHE)=1077.575 E(IMPR)=207.379 E(VDW )=880.669 E(ELEC)=-24522.603 | | E(HARM)=1677.269 E(CDIH)=8.989 E(NCS )=0.000 E(NOE )=57.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9786.905 E(kin)=6647.642 temperature=299.471 | | Etotal =-16434.547 grad(E)=29.150 E(BOND)=2514.091 E(ANGL)=1829.221 | | E(DIHE)=1070.491 E(IMPR)=214.802 E(VDW )=884.405 E(ELEC)=-24631.210 | | E(HARM)=1610.175 E(CDIH)=12.774 E(NCS )=0.000 E(NOE )=60.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.629 E(kin)=105.513 temperature=4.753 | | Etotal =118.539 grad(E)=0.604 E(BOND)=74.830 E(ANGL)=69.085 | | E(DIHE)=3.201 E(IMPR)=8.001 E(VDW )=44.012 E(ELEC)=63.546 | | E(HARM)=36.368 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=2.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10184.098 E(kin)=6461.520 temperature=291.087 | | Etotal =-16645.618 grad(E)=28.708 E(BOND)=2465.370 E(ANGL)=1783.099 | | E(DIHE)=1072.925 E(IMPR)=209.147 E(VDW )=845.769 E(ELEC)=-24648.446 | | E(HARM)=1555.765 E(CDIH)=11.529 E(NCS )=0.000 E(NOE )=59.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=974.931 E(kin)=356.756 temperature=16.072 | | Etotal =719.306 grad(E)=1.364 E(BOND)=162.705 E(ANGL)=136.188 | | E(DIHE)=3.445 E(IMPR)=13.440 E(VDW )=78.588 E(ELEC)=193.758 | | E(HARM)=366.534 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=3.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9830.477 E(kin)=6784.232 temperature=305.625 | | Etotal =-16614.709 grad(E)=28.248 E(BOND)=2404.893 E(ANGL)=1754.843 | | E(DIHE)=1086.903 E(IMPR)=199.276 E(VDW )=864.405 E(ELEC)=-24592.500 | | E(HARM)=1599.176 E(CDIH)=9.635 E(NCS )=0.000 E(NOE )=58.660 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9767.864 E(kin)=6686.229 temperature=301.210 | | Etotal =-16454.092 grad(E)=29.190 E(BOND)=2518.326 E(ANGL)=1827.861 | | E(DIHE)=1086.165 E(IMPR)=206.633 E(VDW )=846.204 E(ELEC)=-24643.555 | | E(HARM)=1630.207 E(CDIH)=12.310 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)=61.330 E(kin)=77.010 temperature=3.469 | | Etotal =92.762 grad(E)=0.470 E(BOND)=70.716 E(ANGL)=44.394 | | E(DIHE)=3.326 E(IMPR)=4.631 E(VDW )=26.899 E(ELEC)=56.293 | | E(HARM)=22.484 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=5.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10080.040 E(kin)=6517.697 temperature=293.618 | | Etotal =-16597.737 grad(E)=28.829 E(BOND)=2478.609 E(ANGL)=1794.290 | | E(DIHE)=1076.235 E(IMPR)=208.518 E(VDW )=845.878 E(ELEC)=-24647.223 | | E(HARM)=1574.375 E(CDIH)=11.724 E(NCS )=0.000 E(NOE )=59.857 | | 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 200 steps ----------------------- | E(kin)+E(total)=863.882 E(kin)=326.200 temperature=14.695 | | Etotal =630.143 grad(E)=1.223 E(BOND)=147.073 E(ANGL)=121.568 | | E(DIHE)=6.673 E(IMPR)=11.917 E(VDW )=69.375 E(ELEC)=170.157 | | E(HARM)=319.258 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=4.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17320 3.85627 -12.50751 velocity [A/ps] : -0.00742 -0.02483 -0.00512 ang. mom. [amu A/ps] : -69770.05035 -35544.04970-140078.94791 kin. ener. [Kcal/mol] : 0.31056 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: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17320 3.85627 -12.50751 velocity [A/ps] : -0.02906 -0.01969 0.01253 ang. mom. [amu A/ps] : 125012.71897 87580.15136 47488.76789 kin. ener. [Kcal/mol] : 0.61822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17320 3.85627 -12.50751 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)=-9393.694 E(kin)=8820.192 temperature=397.343 | | Etotal =-18213.885 grad(E)=27.753 E(BOND)=2404.893 E(ANGL)=1754.843 | | E(DIHE)=1086.903 E(IMPR)=199.276 E(VDW )=864.405 E(ELEC)=-24592.500 | | E(HARM)=0.000 E(CDIH)=9.635 E(NCS )=0.000 E(NOE )=58.660 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 789612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4994.524 E(kin)=8700.488 temperature=391.951 | | Etotal =-13695.012 grad(E)=34.443 E(BOND)=3391.936 E(ANGL)=2446.637 | | E(DIHE)=1098.375 E(IMPR)=233.799 E(VDW )=657.998 E(ELEC)=-23936.118 | | E(HARM)=2320.152 E(CDIH)=14.577 E(NCS )=0.000 E(NOE )=77.631 | | 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)=-6829.276 E(kin)=8158.753 temperature=367.546 | | Etotal =-14988.029 grad(E)=32.747 E(BOND)=3053.827 E(ANGL)=2271.110 | | E(DIHE)=1094.251 E(IMPR)=218.431 E(VDW )=801.617 E(ELEC)=-24329.182 | | E(HARM)=1815.086 E(CDIH)=15.399 E(NCS )=0.000 E(NOE )=71.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1462.504 E(kin)=354.561 temperature=15.973 | | Etotal =1273.684 grad(E)=1.588 E(BOND)=222.486 E(ANGL)=190.565 | | E(DIHE)=4.623 E(IMPR)=16.392 E(VDW )=132.651 E(ELEC)=257.681 | | E(HARM)=779.593 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=4.337 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 790427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5085.369 E(kin)=8909.912 temperature=401.385 | | Etotal =-13995.281 grad(E)=35.094 E(BOND)=3330.032 E(ANGL)=2534.893 | | E(DIHE)=1089.260 E(IMPR)=227.985 E(VDW )=902.515 E(ELEC)=-24249.482 | | E(HARM)=2076.944 E(CDIH)=14.607 E(NCS )=0.000 E(NOE )=77.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4988.803 E(kin)=8902.504 temperature=401.051 | | Etotal =-13891.307 grad(E)=34.558 E(BOND)=3333.000 E(ANGL)=2462.086 | | E(DIHE)=1088.536 E(IMPR)=239.144 E(VDW )=770.000 E(ELEC)=-24017.742 | | E(HARM)=2146.797 E(CDIH)=16.173 E(NCS )=0.000 E(NOE )=70.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.122 E(kin)=115.194 temperature=5.189 | | Etotal =129.633 grad(E)=0.624 E(BOND)=77.009 E(ANGL)=82.531 | | E(DIHE)=3.084 E(IMPR)=9.640 E(VDW )=75.141 E(ELEC)=88.493 | | E(HARM)=62.308 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=5.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5909.039 E(kin)=8530.628 temperature=384.299 | | Etotal =-14439.668 grad(E)=33.652 E(BOND)=3193.413 E(ANGL)=2366.598 | | E(DIHE)=1091.394 E(IMPR)=228.788 E(VDW )=785.809 E(ELEC)=-24173.462 | | E(HARM)=1980.942 E(CDIH)=15.786 E(NCS )=0.000 E(NOE )=71.066 | | 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)=1384.687 E(kin)=455.832 temperature=20.535 | | Etotal =1058.413 grad(E)=1.508 E(BOND)=217.255 E(ANGL)=175.161 | | E(DIHE)=4.859 E(IMPR)=16.973 E(VDW )=108.955 E(ELEC)=247.718 | | E(HARM)=577.349 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5254.715 E(kin)=8825.275 temperature=397.572 | | Etotal =-14079.990 grad(E)=34.229 E(BOND)=3343.684 E(ANGL)=2383.292 | | E(DIHE)=1083.432 E(IMPR)=206.414 E(VDW )=824.801 E(ELEC)=-24042.637 | | E(HARM)=2024.359 E(CDIH)=20.068 E(NCS )=0.000 E(NOE )=76.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5218.062 E(kin)=8902.002 temperature=401.029 | | Etotal =-14120.064 grad(E)=34.284 E(BOND)=3295.410 E(ANGL)=2414.091 | | E(DIHE)=1086.915 E(IMPR)=216.525 E(VDW )=893.327 E(ELEC)=-24145.222 | | E(HARM)=2027.289 E(CDIH)=17.208 E(NCS )=0.000 E(NOE )=74.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.212 E(kin)=115.513 temperature=5.204 | | Etotal =113.907 grad(E)=0.692 E(BOND)=61.978 E(ANGL)=79.172 | | E(DIHE)=3.321 E(IMPR)=11.113 E(VDW )=34.770 E(ELEC)=87.921 | | E(HARM)=32.382 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=2.760 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5678.714 E(kin)=8654.420 temperature=389.875 | | Etotal =-14333.133 grad(E)=33.863 E(BOND)=3227.412 E(ANGL)=2382.429 | | E(DIHE)=1089.901 E(IMPR)=224.700 E(VDW )=821.648 E(ELEC)=-24164.049 | | E(HARM)=1996.391 E(CDIH)=16.260 E(NCS )=0.000 E(NOE )=72.174 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1176.856 E(kin)=416.675 temperature=18.771 | | Etotal =879.687 grad(E)=1.328 E(BOND)=187.240 E(ANGL)=151.805 | | E(DIHE)=4.886 E(IMPR)=16.329 E(VDW )=104.336 E(ELEC)=208.958 | | E(HARM)=472.280 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=4.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790006 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5216.319 E(kin)=9229.116 temperature=415.765 | | Etotal =-14445.435 grad(E)=32.793 E(BOND)=3119.558 E(ANGL)=2372.377 | | E(DIHE)=1097.299 E(IMPR)=227.322 E(VDW )=847.932 E(ELEC)=-24163.007 | | E(HARM)=1966.891 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=71.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5172.412 E(kin)=8881.837 temperature=400.120 | | Etotal =-14054.249 grad(E)=34.227 E(BOND)=3282.016 E(ANGL)=2443.990 | | E(DIHE)=1092.066 E(IMPR)=215.615 E(VDW )=784.216 E(ELEC)=-24034.496 | | E(HARM)=2066.836 E(CDIH)=17.262 E(NCS )=0.000 E(NOE )=78.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.040 E(kin)=130.811 temperature=5.893 | | Etotal =135.349 grad(E)=0.784 E(BOND)=69.153 E(ANGL)=84.170 | | E(DIHE)=3.459 E(IMPR)=8.818 E(VDW )=27.738 E(ELEC)=58.877 | | E(HARM)=49.829 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=8.973 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5552.138 E(kin)=8711.274 temperature=392.437 | | Etotal =-14263.412 grad(E)=33.954 E(BOND)=3241.063 E(ANGL)=2397.819 | | E(DIHE)=1090.442 E(IMPR)=222.429 E(VDW )=812.290 E(ELEC)=-24131.660 | | E(HARM)=2014.002 E(CDIH)=16.511 E(NCS )=0.000 E(NOE )=73.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1042.639 E(kin)=379.722 temperature=17.106 | | Etotal =774.306 grad(E)=1.226 E(BOND)=167.477 E(ANGL)=140.589 | | E(DIHE)=4.667 E(IMPR)=15.326 E(VDW )=92.842 E(ELEC)=191.732 | | E(HARM)=410.898 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=6.489 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17429 3.85784 -12.50989 velocity [A/ps] : 0.01275 -0.03591 0.00911 ang. mom. [amu A/ps] : -62961.42885 75528.75047 -47323.49941 kin. ener. [Kcal/mol] : 0.68304 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: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2979 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17429 3.85784 -12.50989 velocity [A/ps] : -0.00802 -0.01631 0.05577 ang. mom. [amu A/ps] :-186127.29425 -37411.48045-489825.75330 kin. ener. [Kcal/mol] : 1.53104 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17429 3.85784 -12.50989 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)=-5176.843 E(kin)=11235.484 temperature=506.150 | | Etotal =-16412.327 grad(E)=32.253 E(BOND)=3119.558 E(ANGL)=2372.377 | | E(DIHE)=1097.299 E(IMPR)=227.322 E(VDW )=847.932 E(ELEC)=-24163.007 | | E(HARM)=0.000 E(CDIH)=14.755 E(NCS )=0.000 E(NOE )=71.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-292.964 E(kin)=10939.676 temperature=492.824 | | Etotal =-11232.640 grad(E)=38.433 E(BOND)=4060.467 E(ANGL)=3040.121 | | E(DIHE)=1108.782 E(IMPR)=253.290 E(VDW )=632.463 E(ELEC)=-23258.439 | | E(HARM)=2849.548 E(CDIH)=13.851 E(NCS )=0.000 E(NOE )=67.277 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2468.505 E(kin)=10295.520 temperature=463.806 | | Etotal =-12764.025 grad(E)=36.550 E(BOND)=3725.932 E(ANGL)=2806.599 | | E(DIHE)=1102.371 E(IMPR)=232.404 E(VDW )=799.462 E(ELEC)=-23742.013 | | E(HARM)=2205.452 E(CDIH)=19.540 E(NCS )=0.000 E(NOE )=86.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1684.732 E(kin)=400.253 temperature=18.031 | | Etotal =1546.745 grad(E)=1.629 E(BOND)=255.208 E(ANGL)=190.142 | | E(DIHE)=4.381 E(IMPR)=12.581 E(VDW )=143.068 E(ELEC)=314.358 | | E(HARM)=980.388 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=13.214 | | 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 790947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-429.318 E(kin)=10922.169 temperature=492.036 | | Etotal =-11351.487 grad(E)=39.223 E(BOND)=4126.891 E(ANGL)=3216.553 | | E(DIHE)=1115.458 E(IMPR)=261.201 E(VDW )=839.801 E(ELEC)=-23620.577 | | E(HARM)=2609.994 E(CDIH)=22.201 E(NCS )=0.000 E(NOE )=76.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-353.108 E(kin)=11122.955 temperature=501.081 | | Etotal =-11476.064 grad(E)=38.400 E(BOND)=4055.554 E(ANGL)=3016.340 | | E(DIHE)=1116.379 E(IMPR)=258.963 E(VDW )=715.127 E(ELEC)=-23349.281 | | E(HARM)=2611.738 E(CDIH)=21.200 E(NCS )=0.000 E(NOE )=77.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.701 E(kin)=127.521 temperature=5.745 | | Etotal =161.177 grad(E)=0.585 E(BOND)=92.650 E(ANGL)=88.349 | | E(DIHE)=7.017 E(IMPR)=7.943 E(VDW )=71.147 E(ELEC)=113.196 | | E(HARM)=81.735 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1410.807 E(kin)=10709.238 temperature=482.443 | | Etotal =-12120.044 grad(E)=37.475 E(BOND)=3890.743 E(ANGL)=2911.470 | | E(DIHE)=1109.375 E(IMPR)=245.684 E(VDW )=757.294 E(ELEC)=-23545.647 | | E(HARM)=2408.595 E(CDIH)=20.370 E(NCS )=0.000 E(NOE )=82.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1594.894 E(kin)=509.308 temperature=22.944 | | Etotal =1274.327 grad(E)=1.534 E(BOND)=253.022 E(ANGL)=181.597 | | E(DIHE)=9.125 E(IMPR)=16.942 E(VDW )=120.596 E(ELEC)=307.208 | | E(HARM)=724.698 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=10.777 | | 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 790585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-500.883 E(kin)=11058.446 temperature=498.175 | | Etotal =-11559.328 grad(E)=38.354 E(BOND)=4043.656 E(ANGL)=2998.283 | | E(DIHE)=1107.463 E(IMPR)=230.560 E(VDW )=807.803 E(ELEC)=-23471.535 | | E(HARM)=2610.909 E(CDIH)=17.762 E(NCS )=0.000 E(NOE )=95.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-566.472 E(kin)=11111.977 temperature=500.586 | | Etotal =-11678.449 grad(E)=38.230 E(BOND)=4019.340 E(ANGL)=2989.693 | | E(DIHE)=1111.482 E(IMPR)=251.789 E(VDW )=827.753 E(ELEC)=-23534.975 | | E(HARM)=2538.674 E(CDIH)=18.438 E(NCS )=0.000 E(NOE )=99.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.683 E(kin)=110.293 temperature=4.969 | | Etotal =117.662 grad(E)=0.452 E(BOND)=65.668 E(ANGL)=80.818 | | E(DIHE)=3.851 E(IMPR)=7.008 E(VDW )=20.921 E(ELEC)=41.029 | | E(HARM)=42.586 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=12.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1129.362 E(kin)=10843.484 temperature=488.491 | | Etotal =-11972.846 grad(E)=37.727 E(BOND)=3933.609 E(ANGL)=2937.544 | | E(DIHE)=1110.077 E(IMPR)=247.719 E(VDW )=780.781 E(ELEC)=-23542.090 | | E(HARM)=2451.955 E(CDIH)=19.726 E(NCS )=0.000 E(NOE )=87.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1362.433 E(kin)=461.550 temperature=20.792 | | Etotal =1063.276 grad(E)=1.328 E(BOND)=218.615 E(ANGL)=159.756 | | E(DIHE)=7.838 E(IMPR)=14.697 E(VDW )=104.617 E(ELEC)=252.000 | | E(HARM)=595.390 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=13.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 789972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-658.098 E(kin)=11283.751 temperature=508.325 | | Etotal =-11941.849 grad(E)=37.625 E(BOND)=3903.570 E(ANGL)=2885.734 | | E(DIHE)=1118.539 E(IMPR)=245.569 E(VDW )=817.083 E(ELEC)=-23427.809 | | E(HARM)=2401.426 E(CDIH)=24.391 E(NCS )=0.000 E(NOE )=89.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-539.691 E(kin)=11130.191 temperature=501.407 | | Etotal =-11669.882 grad(E)=38.241 E(BOND)=4018.085 E(ANGL)=3028.488 | | E(DIHE)=1114.228 E(IMPR)=248.849 E(VDW )=821.121 E(ELEC)=-23540.488 | | E(HARM)=2531.724 E(CDIH)=20.736 E(NCS )=0.000 E(NOE )=87.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.871 E(kin)=62.899 temperature=2.834 | | Etotal =97.745 grad(E)=0.301 E(BOND)=76.548 E(ANGL)=64.577 | | E(DIHE)=1.960 E(IMPR)=9.300 E(VDW )=13.058 E(ELEC)=76.340 | | E(HARM)=69.578 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=4.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-981.944 E(kin)=10915.161 temperature=491.720 | | Etotal =-11897.105 grad(E)=37.855 E(BOND)=3954.728 E(ANGL)=2960.280 | | E(DIHE)=1111.115 E(IMPR)=248.001 E(VDW )=790.866 E(ELEC)=-23541.689 | | E(HARM)=2471.897 E(CDIH)=19.978 E(NCS )=0.000 E(NOE )=87.719 | | 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 200 steps ----------------------- | E(kin)+E(total)=1207.548 E(kin)=419.730 temperature=18.909 | | Etotal =931.405 grad(E)=1.181 E(BOND)=196.589 E(ANGL)=147.427 | | E(DIHE)=7.090 E(IMPR)=13.560 E(VDW )=92.500 E(ELEC)=221.553 | | E(HARM)=517.948 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=12.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : 0.02487 0.00619 0.05623 ang. mom. [amu A/ps] :-403658.83047-262075.72416-250264.12803 kin. ener. [Kcal/mol] : 1.69892 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: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7447 SELRPN: 0 atoms have been selected out of 7447 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : -0.04660 0.04710 0.02398 ang. mom. [amu A/ps] :-346727.99846-261529.11876 70393.70475 kin. ener. [Kcal/mol] : 2.20932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 20971 exclusions, 7575 interactions(1-4) and 13396 GB exclusions NBONDS: found 790596 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)=-1102.567 E(kin)=11003.629 temperature=495.705 | | Etotal =-12106.196 grad(E)=37.177 E(BOND)=3903.570 E(ANGL)=2885.734 | | E(DIHE)=3355.618 E(IMPR)=245.569 E(VDW )=817.083 E(ELEC)=-23427.809 | | E(HARM)=0.000 E(CDIH)=24.391 E(NCS )=0.000 E(NOE )=89.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-648.669 E(kin)=11217.112 temperature=505.323 | | Etotal =-11865.780 grad(E)=37.257 E(BOND)=3742.188 E(ANGL)=3195.794 | | E(DIHE)=2881.445 E(IMPR)=289.737 E(VDW )=549.099 E(ELEC)=-22687.109 | | E(HARM)=0.000 E(CDIH)=32.115 E(NCS )=0.000 E(NOE )=130.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-776.836 E(kin)=11047.786 temperature=497.695 | | Etotal =-11824.622 grad(E)=37.395 E(BOND)=3843.067 E(ANGL)=3155.933 | | E(DIHE)=3076.890 E(IMPR)=261.780 E(VDW )=793.587 E(ELEC)=-23097.750 | | E(HARM)=0.000 E(CDIH)=26.226 E(NCS )=0.000 E(NOE )=115.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=200.715 E(kin)=126.204 temperature=5.685 | | Etotal =206.811 grad(E)=0.440 E(BOND)=95.286 E(ANGL)=101.350 | | E(DIHE)=126.668 E(IMPR)=15.801 E(VDW )=124.902 E(ELEC)=264.758 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=11.132 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 791532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-987.912 E(kin)=11070.135 temperature=498.702 | | Etotal =-12058.047 grad(E)=37.391 E(BOND)=3749.374 E(ANGL)=3355.569 | | E(DIHE)=2815.198 E(IMPR)=289.981 E(VDW )=292.134 E(ELEC)=-22735.251 | | E(HARM)=0.000 E(CDIH)=23.390 E(NCS )=0.000 E(NOE )=151.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-902.855 E(kin)=11139.053 temperature=501.806 | | Etotal =-12041.908 grad(E)=37.262 E(BOND)=3789.143 E(ANGL)=3277.388 | | E(DIHE)=2836.291 E(IMPR)=291.673 E(VDW )=355.243 E(ELEC)=-22746.935 | | E(HARM)=0.000 E(CDIH)=29.167 E(NCS )=0.000 E(NOE )=126.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.403 E(kin)=99.327 temperature=4.475 | | Etotal =135.918 grad(E)=0.412 E(BOND)=93.841 E(ANGL)=61.614 | | E(DIHE)=23.586 E(IMPR)=6.991 E(VDW )=82.041 E(ELEC)=42.534 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=15.483 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-839.846 E(kin)=11093.419 temperature=499.750 | | Etotal =-11933.265 grad(E)=37.328 E(BOND)=3816.105 E(ANGL)=3216.660 | | E(DIHE)=2956.591 E(IMPR)=276.727 E(VDW )=574.415 E(ELEC)=-22922.342 | | E(HARM)=0.000 E(CDIH)=27.697 E(NCS )=0.000 E(NOE )=120.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.171 E(kin)=122.389 temperature=5.514 | | Etotal =205.975 grad(E)=0.431 E(BOND)=98.335 E(ANGL)=103.547 | | E(DIHE)=150.905 E(IMPR)=19.305 E(VDW )=243.314 E(ELEC)=258.304 | | E(HARM)=0.000 E(CDIH)=7.178 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 795403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1318.367 E(kin)=11137.883 temperature=501.754 | | Etotal =-12456.250 grad(E)=37.120 E(BOND)=3640.472 E(ANGL)=3369.546 | | E(DIHE)=2734.896 E(IMPR)=296.377 E(VDW )=508.256 E(ELEC)=-23125.118 | | E(HARM)=0.000 E(CDIH)=20.490 E(NCS )=0.000 E(NOE )=98.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1139.939 E(kin)=11142.106 temperature=501.944 | | Etotal =-12282.045 grad(E)=37.126 E(BOND)=3764.993 E(ANGL)=3315.432 | | E(DIHE)=2774.694 E(IMPR)=292.173 E(VDW )=378.202 E(ELEC)=-22957.180 | | E(HARM)=0.000 E(CDIH)=29.646 E(NCS )=0.000 E(NOE )=119.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.227 E(kin)=89.374 temperature=4.026 | | Etotal =155.018 grad(E)=0.406 E(BOND)=82.130 E(ANGL)=64.949 | | E(DIHE)=28.344 E(IMPR)=9.273 E(VDW )=49.947 E(ELEC)=87.536 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=13.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-939.877 E(kin)=11109.648 temperature=500.482 | | Etotal =-12049.525 grad(E)=37.261 E(BOND)=3799.068 E(ANGL)=3249.584 | | E(DIHE)=2895.958 E(IMPR)=281.876 E(VDW )=509.011 E(ELEC)=-22933.955 | | E(HARM)=0.000 E(CDIH)=28.347 E(NCS )=0.000 E(NOE )=120.587 | | 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 150 steps ----------------------- | E(kin)+E(total)=215.392 E(kin)=114.784 temperature=5.171 | | Etotal =251.648 grad(E)=0.434 E(BOND)=96.310 E(ANGL)=103.547 | | E(DIHE)=151.003 E(IMPR)=18.169 E(VDW )=221.032 E(ELEC)=217.496 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=14.309 | | 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 803099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1573.735 E(kin)=11043.671 temperature=497.509 | | Etotal =-12617.407 grad(E)=37.272 E(BOND)=3769.517 E(ANGL)=3261.020 | | E(DIHE)=2759.438 E(IMPR)=322.681 E(VDW )=632.673 E(ELEC)=-23518.249 | | E(HARM)=0.000 E(CDIH)=35.278 E(NCS )=0.000 E(NOE )=120.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1470.605 E(kin)=11129.638 temperature=501.382 | | Etotal =-12600.243 grad(E)=36.871 E(BOND)=3740.320 E(ANGL)=3246.893 | | E(DIHE)=2745.316 E(IMPR)=309.580 E(VDW )=565.343 E(ELEC)=-23352.090 | | E(HARM)=0.000 E(CDIH)=27.337 E(NCS )=0.000 E(NOE )=117.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.816 E(kin)=81.618 temperature=3.677 | | Etotal =109.516 grad(E)=0.285 E(BOND)=79.117 E(ANGL)=52.997 | | E(DIHE)=8.649 E(IMPR)=9.093 E(VDW )=45.264 E(ELEC)=109.107 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=8.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1072.559 E(kin)=11114.646 temperature=500.707 | | Etotal =-12187.205 grad(E)=37.163 E(BOND)=3784.381 E(ANGL)=3248.911 | | E(DIHE)=2858.298 E(IMPR)=288.802 E(VDW )=523.094 E(ELEC)=-23038.489 | | E(HARM)=0.000 E(CDIH)=28.094 E(NCS )=0.000 E(NOE )=119.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=299.011 E(kin)=107.805 temperature=4.857 | | Etotal =327.659 grad(E)=0.436 E(BOND)=95.753 E(ANGL)=93.515 | | E(DIHE)=146.202 E(IMPR)=20.302 E(VDW )=194.290 E(ELEC)=266.901 | | E(HARM)=0.000 E(CDIH)=6.421 E(NCS )=0.000 E(NOE )=13.116 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 811261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1750.121 E(kin)=11047.506 temperature=497.682 | | Etotal =-12797.627 grad(E)=36.509 E(BOND)=3711.345 E(ANGL)=3368.454 | | E(DIHE)=2711.332 E(IMPR)=315.021 E(VDW )=531.012 E(ELEC)=-23569.482 | | E(HARM)=0.000 E(CDIH)=23.853 E(NCS )=0.000 E(NOE )=110.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1647.599 E(kin)=11118.626 temperature=500.886 | | Etotal =-12766.226 grad(E)=36.674 E(BOND)=3695.129 E(ANGL)=3249.078 | | E(DIHE)=2740.766 E(IMPR)=337.691 E(VDW )=566.110 E(ELEC)=-23501.066 | | E(HARM)=0.000 E(CDIH)=27.766 E(NCS )=0.000 E(NOE )=118.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.874 E(kin)=65.652 temperature=2.958 | | Etotal =87.993 grad(E)=0.289 E(BOND)=68.368 E(ANGL)=56.360 | | E(DIHE)=17.996 E(IMPR)=9.476 E(VDW )=39.149 E(ELEC)=60.232 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=7.786 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1187.567 E(kin)=11115.442 temperature=500.743 | | Etotal =-12303.009 grad(E)=37.066 E(BOND)=3766.530 E(ANGL)=3248.945 | | E(DIHE)=2834.792 E(IMPR)=298.580 E(VDW )=531.697 E(ELEC)=-23131.004 | | E(HARM)=0.000 E(CDIH)=28.029 E(NCS )=0.000 E(NOE )=119.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=353.667 E(kin)=100.807 temperature=4.541 | | Etotal =375.605 grad(E)=0.455 E(BOND)=97.695 E(ANGL)=87.357 | | E(DIHE)=139.194 E(IMPR)=27.021 E(VDW )=175.503 E(ELEC)=303.234 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=12.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 821984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1824.885 E(kin)=11003.363 temperature=495.693 | | Etotal =-12828.248 grad(E)=36.630 E(BOND)=3774.022 E(ANGL)=3306.491 | | E(DIHE)=2702.350 E(IMPR)=336.295 E(VDW )=651.827 E(ELEC)=-23759.287 | | E(HARM)=0.000 E(CDIH)=38.228 E(NCS )=0.000 E(NOE )=121.827 | | 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)=-1793.409 E(kin)=11106.841 temperature=500.355 | | Etotal =-12900.250 grad(E)=36.556 E(BOND)=3681.642 E(ANGL)=3288.100 | | E(DIHE)=2717.576 E(IMPR)=306.496 E(VDW )=618.257 E(ELEC)=-23672.407 | | E(HARM)=0.000 E(CDIH)=30.087 E(NCS )=0.000 E(NOE )=130.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.039 E(kin)=58.891 temperature=2.653 | | Etotal =64.534 grad(E)=0.182 E(BOND)=76.083 E(ANGL)=47.901 | | E(DIHE)=11.855 E(IMPR)=10.779 E(VDW )=40.995 E(ELEC)=64.857 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=11.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1288.541 E(kin)=11114.008 temperature=500.678 | | Etotal =-12402.549 grad(E)=36.981 E(BOND)=3752.382 E(ANGL)=3255.470 | | E(DIHE)=2815.256 E(IMPR)=299.899 E(VDW )=546.124 E(ELEC)=-23221.238 | | E(HARM)=0.000 E(CDIH)=28.372 E(NCS )=0.000 E(NOE )=121.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=394.292 E(kin)=95.166 temperature=4.287 | | Etotal =409.636 grad(E)=0.462 E(BOND)=99.595 E(ANGL)=83.395 | | E(DIHE)=134.453 E(IMPR)=25.229 E(VDW )=164.282 E(ELEC)=343.566 | | E(HARM)=0.000 E(CDIH)=6.362 E(NCS )=0.000 E(NOE )=12.780 | | 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 831394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 837851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 840354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2069.718 E(kin)=11238.465 temperature=506.285 | | Etotal =-13308.183 grad(E)=35.967 E(BOND)=3656.909 E(ANGL)=3217.005 | | E(DIHE)=2717.112 E(IMPR)=339.969 E(VDW )=524.874 E(ELEC)=-23891.516 | | E(HARM)=0.000 E(CDIH)=15.492 E(NCS )=0.000 E(NOE )=111.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1922.639 E(kin)=11133.758 temperature=501.568 | | Etotal =-13056.397 grad(E)=36.450 E(BOND)=3660.728 E(ANGL)=3309.625 | | E(DIHE)=2721.026 E(IMPR)=336.750 E(VDW )=580.179 E(ELEC)=-23795.186 | | E(HARM)=0.000 E(CDIH)=27.553 E(NCS )=0.000 E(NOE )=102.928 | | 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)=101.358 E(kin)=55.224 temperature=2.488 | | Etotal =118.782 grad(E)=0.170 E(BOND)=63.595 E(ANGL)=48.765 | | E(DIHE)=17.508 E(IMPR)=10.457 E(VDW )=49.417 E(ELEC)=79.962 | | E(HARM)=0.000 E(CDIH)=8.186 E(NCS )=0.000 E(NOE )=12.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1379.126 E(kin)=11116.830 temperature=500.805 | | Etotal =-12495.956 grad(E)=36.905 E(BOND)=3739.289 E(ANGL)=3263.207 | | E(DIHE)=2801.794 E(IMPR)=305.163 E(VDW )=550.989 E(ELEC)=-23303.231 | | E(HARM)=0.000 E(CDIH)=28.255 E(NCS )=0.000 E(NOE )=118.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=428.904 E(kin)=90.809 temperature=4.091 | | Etotal =445.190 grad(E)=0.471 E(BOND)=100.541 E(ANGL)=81.609 | | E(DIHE)=128.942 E(IMPR)=26.972 E(VDW )=153.701 E(ELEC)=377.393 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=14.268 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 842827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 845339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 850478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2175.668 E(kin)=11019.738 temperature=496.431 | | Etotal =-13195.405 grad(E)=36.567 E(BOND)=3710.233 E(ANGL)=3249.409 | | E(DIHE)=2709.297 E(IMPR)=318.667 E(VDW )=561.564 E(ELEC)=-23865.048 | | E(HARM)=0.000 E(CDIH)=17.747 E(NCS )=0.000 E(NOE )=102.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2156.439 E(kin)=11108.726 temperature=500.440 | | Etotal =-13265.165 grad(E)=36.274 E(BOND)=3623.011 E(ANGL)=3232.874 | | E(DIHE)=2727.548 E(IMPR)=324.821 E(VDW )=524.086 E(ELEC)=-23833.490 | | E(HARM)=0.000 E(CDIH)=23.606 E(NCS )=0.000 E(NOE )=112.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.677 E(kin)=58.774 temperature=2.648 | | Etotal =80.401 grad(E)=0.162 E(BOND)=66.941 E(ANGL)=39.200 | | E(DIHE)=13.110 E(IMPR)=7.996 E(VDW )=27.714 E(ELEC)=48.561 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=11.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1476.290 E(kin)=11115.817 temperature=500.759 | | Etotal =-12592.107 grad(E)=36.826 E(BOND)=3724.754 E(ANGL)=3259.415 | | E(DIHE)=2792.513 E(IMPR)=307.621 E(VDW )=547.626 E(ELEC)=-23369.513 | | E(HARM)=0.000 E(CDIH)=27.674 E(NCS )=0.000 E(NOE )=117.803 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=477.063 E(kin)=87.490 temperature=3.941 | | Etotal =488.818 grad(E)=0.491 E(BOND)=104.326 E(ANGL)=78.232 | | E(DIHE)=123.176 E(IMPR)=26.207 E(VDW )=144.382 E(ELEC)=394.551 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=14.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 853503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 855968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 858694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 860937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 863239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2291.756 E(kin)=11212.111 temperature=505.097 | | Etotal =-13503.867 grad(E)=36.302 E(BOND)=3654.351 E(ANGL)=3197.157 | | E(DIHE)=2670.902 E(IMPR)=317.476 E(VDW )=513.075 E(ELEC)=-24019.007 | | E(HARM)=0.000 E(CDIH)=30.075 E(NCS )=0.000 E(NOE )=132.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2236.829 E(kin)=11119.225 temperature=500.913 | | Etotal =-13356.053 grad(E)=36.161 E(BOND)=3613.529 E(ANGL)=3275.919 | | E(DIHE)=2686.667 E(IMPR)=322.078 E(VDW )=575.449 E(ELEC)=-23977.000 | | E(HARM)=0.000 E(CDIH)=23.985 E(NCS )=0.000 E(NOE )=123.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.548 E(kin)=67.488 temperature=3.040 | | Etotal =74.162 grad(E)=0.281 E(BOND)=77.354 E(ANGL)=51.737 | | E(DIHE)=8.417 E(IMPR)=3.894 E(VDW )=33.464 E(ELEC)=59.025 | | E(HARM)=0.000 E(CDIH)=5.114 E(NCS )=0.000 E(NOE )=9.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1560.794 E(kin)=11116.195 temperature=500.777 | | Etotal =-12676.990 grad(E)=36.752 E(BOND)=3712.396 E(ANGL)=3261.249 | | E(DIHE)=2780.753 E(IMPR)=309.227 E(VDW )=550.717 E(ELEC)=-23437.011 | | E(HARM)=0.000 E(CDIH)=27.264 E(NCS )=0.000 E(NOE )=118.416 | | 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 450 steps ----------------------- | E(kin)+E(total)=509.444 E(kin)=85.505 temperature=3.852 | | Etotal =520.237 grad(E)=0.516 E(BOND)=107.523 E(ANGL)=75.925 | | E(DIHE)=120.834 E(IMPR)=25.156 E(VDW )=136.860 E(ELEC)=418.580 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=13.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 865907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2284.301 E(kin)=11007.487 temperature=495.879 | | Etotal =-13291.788 grad(E)=36.211 E(BOND)=3669.958 E(ANGL)=3281.099 | | E(DIHE)=2686.293 E(IMPR)=312.766 E(VDW )=374.013 E(ELEC)=-23762.850 | | E(HARM)=0.000 E(CDIH)=34.864 E(NCS )=0.000 E(NOE )=112.069 | | 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)=-2349.652 E(kin)=11091.143 temperature=499.648 | | Etotal =-13440.795 grad(E)=36.041 E(BOND)=3590.814 E(ANGL)=3235.969 | | E(DIHE)=2671.850 E(IMPR)=316.119 E(VDW )=436.382 E(ELEC)=-23830.290 | | E(HARM)=0.000 E(CDIH)=25.408 E(NCS )=0.000 E(NOE )=112.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.937 E(kin)=91.753 temperature=4.133 | | Etotal =104.789 grad(E)=0.176 E(BOND)=61.126 E(ANGL)=49.166 | | E(DIHE)=7.524 E(IMPR)=7.147 E(VDW )=69.648 E(ELEC)=107.118 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=10.298 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1639.680 E(kin)=11113.690 temperature=500.664 | | Etotal =-12753.370 grad(E)=36.681 E(BOND)=3700.238 E(ANGL)=3258.721 | | E(DIHE)=2769.862 E(IMPR)=309.916 E(VDW )=539.284 E(ELEC)=-23476.339 | | E(HARM)=0.000 E(CDIH)=27.078 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 500 steps ----------------------- | E(kin)+E(total)=538.512 E(kin)=86.478 temperature=3.896 | | Etotal =545.147 grad(E)=0.537 E(BOND)=110.042 E(ANGL)=74.077 | | E(DIHE)=119.222 E(IMPR)=24.061 E(VDW )=136.085 E(ELEC)=415.639 | | E(HARM)=0.000 E(CDIH)=6.379 E(NCS )=0.000 E(NOE )=13.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 877598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 885169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2422.362 E(kin)=11059.598 temperature=498.227 | | Etotal =-13481.960 grad(E)=36.373 E(BOND)=3668.298 E(ANGL)=3199.910 | | E(DIHE)=2686.177 E(IMPR)=310.780 E(VDW )=516.379 E(ELEC)=-23993.153 | | E(HARM)=0.000 E(CDIH)=34.712 E(NCS )=0.000 E(NOE )=94.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2334.648 E(kin)=11119.065 temperature=500.906 | | Etotal =-13453.713 grad(E)=36.029 E(BOND)=3599.054 E(ANGL)=3218.674 | | E(DIHE)=2675.986 E(IMPR)=309.850 E(VDW )=461.944 E(ELEC)=-23850.127 | | E(HARM)=0.000 E(CDIH)=27.487 E(NCS )=0.000 E(NOE )=103.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.749 E(kin)=51.624 temperature=2.326 | | Etotal =70.543 grad(E)=0.227 E(BOND)=60.359 E(ANGL)=46.005 | | E(DIHE)=7.548 E(IMPR)=4.451 E(VDW )=42.787 E(ELEC)=73.588 | | E(HARM)=0.000 E(CDIH)=7.366 E(NCS )=0.000 E(NOE )=5.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1702.859 E(kin)=11114.179 temperature=500.686 | | Etotal =-12817.038 grad(E)=36.622 E(BOND)=3691.039 E(ANGL)=3255.080 | | E(DIHE)=2761.328 E(IMPR)=309.910 E(VDW )=532.253 E(ELEC)=-23510.320 | | E(HARM)=0.000 E(CDIH)=27.115 E(NCS )=0.000 E(NOE )=116.556 | | 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 550 steps ----------------------- | E(kin)+E(total)=551.124 E(kin)=83.924 temperature=3.781 | | Etotal =557.814 grad(E)=0.550 E(BOND)=110.389 E(ANGL)=72.893 | | E(DIHE)=116.855 E(IMPR)=22.980 E(VDW )=132.274 E(ELEC)=411.205 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=13.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 887643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2598.155 E(kin)=11133.549 temperature=501.558 | | Etotal =-13731.705 grad(E)=35.770 E(BOND)=3649.610 E(ANGL)=3180.561 | | E(DIHE)=2677.860 E(IMPR)=321.250 E(VDW )=505.102 E(ELEC)=-24181.738 | | E(HARM)=0.000 E(CDIH)=19.820 E(NCS )=0.000 E(NOE )=95.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2496.533 E(kin)=11121.170 temperature=501.001 | | Etotal =-13617.703 grad(E)=35.895 E(BOND)=3578.875 E(ANGL)=3195.590 | | E(DIHE)=2685.361 E(IMPR)=317.471 E(VDW )=484.674 E(ELEC)=-24006.097 | | E(HARM)=0.000 E(CDIH)=26.817 E(NCS )=0.000 E(NOE )=99.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.252 E(kin)=45.891 temperature=2.067 | | Etotal =72.092 grad(E)=0.223 E(BOND)=60.948 E(ANGL)=42.638 | | E(DIHE)=14.849 E(IMPR)=9.449 E(VDW )=36.223 E(ELEC)=66.301 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=9.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1768.999 E(kin)=11114.761 temperature=500.712 | | Etotal =-12883.760 grad(E)=36.561 E(BOND)=3681.692 E(ANGL)=3250.123 | | E(DIHE)=2754.998 E(IMPR)=310.540 E(VDW )=528.288 E(ELEC)=-23551.635 | | E(HARM)=0.000 E(CDIH)=27.090 E(NCS )=0.000 E(NOE )=115.143 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=571.604 E(kin)=81.459 temperature=3.670 | | Etotal =578.472 grad(E)=0.567 E(BOND)=111.538 E(ANGL)=72.750 | | E(DIHE)=113.914 E(IMPR)=22.269 E(VDW )=127.752 E(ELEC)=417.303 | | E(HARM)=0.000 E(CDIH)=6.346 E(NCS )=0.000 E(NOE )=14.167 | | 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 898969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2715.034 E(kin)=11151.954 temperature=502.387 | | Etotal =-13866.988 grad(E)=35.761 E(BOND)=3614.262 E(ANGL)=3107.706 | | E(DIHE)=2654.868 E(IMPR)=307.236 E(VDW )=498.145 E(ELEC)=-24218.040 | | E(HARM)=0.000 E(CDIH)=33.805 E(NCS )=0.000 E(NOE )=135.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2665.708 E(kin)=11113.455 temperature=500.653 | | Etotal =-13779.162 grad(E)=35.817 E(BOND)=3562.195 E(ANGL)=3197.767 | | E(DIHE)=2663.539 E(IMPR)=316.651 E(VDW )=503.794 E(ELEC)=-24160.579 | | E(HARM)=0.000 E(CDIH)=26.619 E(NCS )=0.000 E(NOE )=110.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.583 E(kin)=55.735 temperature=2.511 | | Etotal =59.541 grad(E)=0.239 E(BOND)=62.751 E(ANGL)=48.161 | | E(DIHE)=7.351 E(IMPR)=9.977 E(VDW )=19.907 E(ELEC)=47.167 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=11.595 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1837.976 E(kin)=11114.661 temperature=500.707 | | Etotal =-12952.637 grad(E)=36.504 E(BOND)=3672.500 E(ANGL)=3246.096 | | E(DIHE)=2747.962 E(IMPR)=311.010 E(VDW )=526.404 E(ELEC)=-23598.477 | | E(HARM)=0.000 E(CDIH)=27.054 E(NCS )=0.000 E(NOE )=114.813 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=598.952 E(kin)=79.776 temperature=3.594 | | Etotal =605.054 grad(E)=0.584 E(BOND)=113.140 E(ANGL)=72.515 | | E(DIHE)=112.144 E(IMPR)=21.635 E(VDW )=123.038 E(ELEC)=432.720 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=14.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 908837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2779.134 E(kin)=11128.481 temperature=501.330 | | Etotal =-13907.615 grad(E)=36.093 E(BOND)=3568.481 E(ANGL)=3160.443 | | E(DIHE)=2646.650 E(IMPR)=325.485 E(VDW )=444.230 E(ELEC)=-24178.761 | | E(HARM)=0.000 E(CDIH)=16.957 E(NCS )=0.000 E(NOE )=108.901 | | 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)=-2716.936 E(kin)=11107.946 temperature=500.405 | | Etotal =-13824.882 grad(E)=35.801 E(BOND)=3557.959 E(ANGL)=3217.487 | | E(DIHE)=2639.873 E(IMPR)=326.644 E(VDW )=492.560 E(ELEC)=-24207.246 | | E(HARM)=0.000 E(CDIH)=28.361 E(NCS )=0.000 E(NOE )=119.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.335 E(kin)=42.009 temperature=1.892 | | Etotal =56.052 grad(E)=0.149 E(BOND)=64.162 E(ANGL)=53.116 | | E(DIHE)=9.727 E(IMPR)=11.372 E(VDW )=49.358 E(ELEC)=64.653 | | E(HARM)=0.000 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=8.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1900.759 E(kin)=11114.181 temperature=500.686 | | Etotal =-13014.940 grad(E)=36.454 E(BOND)=3664.318 E(ANGL)=3244.052 | | E(DIHE)=2740.242 E(IMPR)=312.127 E(VDW )=523.986 E(ELEC)=-23641.960 | | E(HARM)=0.000 E(CDIH)=27.148 E(NCS )=0.000 E(NOE )=115.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=620.018 E(kin)=77.709 temperature=3.501 | | Etotal =625.002 grad(E)=0.592 E(BOND)=114.239 E(ANGL)=71.684 | | E(DIHE)=111.623 E(IMPR)=21.449 E(VDW )=119.612 E(ELEC)=445.815 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=13.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 917847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2706.869 E(kin)=11066.795 temperature=498.551 | | Etotal =-13773.663 grad(E)=36.167 E(BOND)=3520.231 E(ANGL)=3203.559 | | E(DIHE)=2664.537 E(IMPR)=305.030 E(VDW )=316.533 E(ELEC)=-23921.998 | | E(HARM)=0.000 E(CDIH)=27.417 E(NCS )=0.000 E(NOE )=111.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2698.176 E(kin)=11088.256 temperature=499.518 | | Etotal =-13786.432 grad(E)=35.863 E(BOND)=3560.363 E(ANGL)=3195.292 | | E(DIHE)=2656.694 E(IMPR)=305.711 E(VDW )=447.077 E(ELEC)=-24079.671 | | E(HARM)=0.000 E(CDIH)=26.081 E(NCS )=0.000 E(NOE )=102.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.679 E(kin)=58.856 temperature=2.651 | | Etotal =72.794 grad(E)=0.180 E(BOND)=60.503 E(ANGL)=36.481 | | E(DIHE)=12.569 E(IMPR)=9.543 E(VDW )=75.473 E(ELEC)=69.401 | | E(HARM)=0.000 E(CDIH)=5.328 E(NCS )=0.000 E(NOE )=8.742 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1953.920 E(kin)=11112.453 temperature=500.608 | | Etotal =-13066.373 grad(E)=36.414 E(BOND)=3657.388 E(ANGL)=3240.801 | | E(DIHE)=2734.672 E(IMPR)=311.699 E(VDW )=518.859 E(ELEC)=-23671.141 | | E(HARM)=0.000 E(CDIH)=27.077 E(NCS )=0.000 E(NOE )=114.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=631.358 E(kin)=76.869 temperature=3.463 | | Etotal =634.014 grad(E)=0.592 E(BOND)=114.442 E(ANGL)=70.942 | | E(DIHE)=109.881 E(IMPR)=20.929 E(VDW )=118.748 E(ELEC)=444.684 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=13.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 925643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2901.107 E(kin)=11132.501 temperature=501.511 | | Etotal =-14033.609 grad(E)=36.009 E(BOND)=3521.825 E(ANGL)=3111.365 | | E(DIHE)=2650.656 E(IMPR)=300.014 E(VDW )=407.722 E(ELEC)=-24168.694 | | E(HARM)=0.000 E(CDIH)=32.082 E(NCS )=0.000 E(NOE )=111.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2785.048 E(kin)=11124.576 temperature=501.154 | | Etotal =-13909.624 grad(E)=35.838 E(BOND)=3543.154 E(ANGL)=3168.932 | | E(DIHE)=2645.282 E(IMPR)=306.758 E(VDW )=402.200 E(ELEC)=-24109.018 | | E(HARM)=0.000 E(CDIH)=25.832 E(NCS )=0.000 E(NOE )=107.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.405 E(kin)=54.554 temperature=2.458 | | Etotal =91.507 grad(E)=0.210 E(BOND)=54.886 E(ANGL)=42.467 | | E(DIHE)=11.792 E(IMPR)=9.775 E(VDW )=44.433 E(ELEC)=102.231 | | E(HARM)=0.000 E(CDIH)=6.022 E(NCS )=0.000 E(NOE )=7.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2005.866 E(kin)=11113.211 temperature=500.642 | | Etotal =-13119.076 grad(E)=36.378 E(BOND)=3650.249 E(ANGL)=3236.310 | | E(DIHE)=2729.085 E(IMPR)=311.390 E(VDW )=511.568 E(ELEC)=-23698.508 | | E(HARM)=0.000 E(CDIH)=26.999 E(NCS )=0.000 E(NOE )=113.832 | | 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 800 steps ----------------------- | E(kin)+E(total)=643.778 E(kin)=75.724 temperature=3.411 | | Etotal =647.332 grad(E)=0.593 E(BOND)=115.027 E(ANGL)=71.649 | | E(DIHE)=108.610 E(IMPR)=20.446 E(VDW )=118.914 E(ELEC)=444.154 | | E(HARM)=0.000 E(CDIH)=6.199 E(NCS )=0.000 E(NOE )=13.696 | | 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 931116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2866.773 E(kin)=11099.928 temperature=500.044 | | Etotal =-13966.700 grad(E)=35.625 E(BOND)=3479.495 E(ANGL)=3230.530 | | E(DIHE)=2678.534 E(IMPR)=330.346 E(VDW )=317.736 E(ELEC)=-24143.120 | | E(HARM)=0.000 E(CDIH)=22.401 E(NCS )=0.000 E(NOE )=117.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2847.842 E(kin)=11092.057 temperature=499.689 | | Etotal =-13939.899 grad(E)=35.776 E(BOND)=3529.031 E(ANGL)=3174.837 | | E(DIHE)=2676.587 E(IMPR)=325.096 E(VDW )=373.767 E(ELEC)=-24160.461 | | E(HARM)=0.000 E(CDIH)=25.510 E(NCS )=0.000 E(NOE )=115.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.735 E(kin)=48.593 temperature=2.189 | | Etotal =53.776 grad(E)=0.128 E(BOND)=59.015 E(ANGL)=41.067 | | E(DIHE)=18.543 E(IMPR)=8.694 E(VDW )=42.640 E(ELEC)=53.566 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=11.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2055.394 E(kin)=11111.966 temperature=500.586 | | Etotal =-13167.360 grad(E)=36.343 E(BOND)=3643.118 E(ANGL)=3232.694 | | E(DIHE)=2725.997 E(IMPR)=312.197 E(VDW )=503.462 E(ELEC)=-23725.682 | | E(HARM)=0.000 E(CDIH)=26.911 E(NCS )=0.000 E(NOE )=113.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=655.299 E(kin)=74.569 temperature=3.359 | | Etotal =657.161 grad(E)=0.593 E(BOND)=116.066 E(ANGL)=71.694 | | E(DIHE)=106.184 E(IMPR)=20.207 E(VDW )=120.279 E(ELEC)=444.580 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=13.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2977.845 E(kin)=11053.320 temperature=497.944 | | Etotal =-14031.164 grad(E)=35.860 E(BOND)=3451.903 E(ANGL)=3202.096 | | E(DIHE)=2661.560 E(IMPR)=322.457 E(VDW )=442.064 E(ELEC)=-24281.998 | | E(HARM)=0.000 E(CDIH)=46.670 E(NCS )=0.000 E(NOE )=124.084 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2918.965 E(kin)=11113.471 temperature=500.654 | | Etotal =-14032.436 grad(E)=35.623 E(BOND)=3518.354 E(ANGL)=3186.873 | | E(DIHE)=2678.205 E(IMPR)=313.933 E(VDW )=393.260 E(ELEC)=-24264.999 | | E(HARM)=0.000 E(CDIH)=29.207 E(NCS )=0.000 E(NOE )=112.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.963 E(kin)=46.407 temperature=2.091 | | Etotal =55.776 grad(E)=0.191 E(BOND)=63.900 E(ANGL)=38.501 | | E(DIHE)=8.316 E(IMPR)=14.338 E(VDW )=37.983 E(ELEC)=58.783 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=7.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2103.370 E(kin)=11112.050 temperature=500.590 | | Etotal =-13215.420 grad(E)=36.303 E(BOND)=3636.187 E(ANGL)=3230.148 | | E(DIHE)=2723.342 E(IMPR)=312.293 E(VDW )=497.340 E(ELEC)=-23755.644 | | E(HARM)=0.000 E(CDIH)=27.039 E(NCS )=0.000 E(NOE )=113.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=666.901 E(kin)=73.289 temperature=3.302 | | Etotal =668.810 grad(E)=0.601 E(BOND)=117.331 E(ANGL)=71.042 | | E(DIHE)=103.790 E(IMPR)=19.930 E(VDW )=119.919 E(ELEC)=449.582 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=13.317 | | 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 943616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2940.329 E(kin)=11028.730 temperature=496.836 | | Etotal =-13969.060 grad(E)=35.961 E(BOND)=3538.231 E(ANGL)=3327.479 | | E(DIHE)=2649.208 E(IMPR)=326.050 E(VDW )=338.792 E(ELEC)=-24274.697 | | E(HARM)=0.000 E(CDIH)=34.521 E(NCS )=0.000 E(NOE )=91.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2987.087 E(kin)=11093.591 temperature=499.758 | | Etotal =-14080.678 grad(E)=35.585 E(BOND)=3520.203 E(ANGL)=3191.043 | | E(DIHE)=2660.074 E(IMPR)=325.153 E(VDW )=352.409 E(ELEC)=-24263.831 | | E(HARM)=0.000 E(CDIH)=26.651 E(NCS )=0.000 E(NOE )=107.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.548 E(kin)=57.171 temperature=2.576 | | Etotal =65.467 grad(E)=0.180 E(BOND)=51.611 E(ANGL)=46.622 | | E(DIHE)=9.785 E(IMPR)=9.954 E(VDW )=45.548 E(ELEC)=54.713 | | E(HARM)=0.000 E(CDIH)=7.140 E(NCS )=0.000 E(NOE )=11.416 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2149.881 E(kin)=11111.078 temperature=500.546 | | Etotal =-13260.960 grad(E)=36.265 E(BOND)=3630.082 E(ANGL)=3228.090 | | E(DIHE)=2720.012 E(IMPR)=312.970 E(VDW )=489.712 E(ELEC)=-23782.391 | | E(HARM)=0.000 E(CDIH)=27.018 E(NCS )=0.000 E(NOE )=113.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=678.495 E(kin)=72.648 temperature=3.273 | | Etotal =679.205 grad(E)=0.608 E(BOND)=117.698 E(ANGL)=70.512 | | E(DIHE)=102.030 E(IMPR)=19.742 E(VDW )=121.574 E(ELEC)=452.239 | | E(HARM)=0.000 E(CDIH)=6.341 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 | ------------------------------------------------------------------------------- NBONDS: found 948949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2946.415 E(kin)=11160.918 temperature=502.791 | | Etotal =-14107.333 grad(E)=35.789 E(BOND)=3504.510 E(ANGL)=3255.503 | | E(DIHE)=2618.000 E(IMPR)=327.079 E(VDW )=366.085 E(ELEC)=-24317.257 | | E(HARM)=0.000 E(CDIH)=30.003 E(NCS )=0.000 E(NOE )=108.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2874.182 E(kin)=11103.577 temperature=500.208 | | Etotal =-13977.759 grad(E)=35.640 E(BOND)=3529.450 E(ANGL)=3225.220 | | E(DIHE)=2653.490 E(IMPR)=322.578 E(VDW )=410.557 E(ELEC)=-24247.746 | | E(HARM)=0.000 E(CDIH)=29.434 E(NCS )=0.000 E(NOE )=99.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.378 E(kin)=72.838 temperature=3.281 | | Etotal =87.316 grad(E)=0.320 E(BOND)=47.269 E(ANGL)=58.651 | | E(DIHE)=12.797 E(IMPR)=9.206 E(VDW )=37.672 E(ELEC)=73.677 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=8.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2186.096 E(kin)=11110.703 temperature=500.529 | | Etotal =-13296.800 grad(E)=36.234 E(BOND)=3625.051 E(ANGL)=3227.946 | | E(DIHE)=2716.686 E(IMPR)=313.450 E(VDW )=485.754 E(ELEC)=-23805.658 | | E(HARM)=0.000 E(CDIH)=27.139 E(NCS )=0.000 E(NOE )=112.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=679.974 E(kin)=72.675 temperature=3.274 | | Etotal =680.471 grad(E)=0.612 E(BOND)=117.273 E(ANGL)=69.970 | | E(DIHE)=100.538 E(IMPR)=19.465 E(VDW )=120.041 E(ELEC)=452.606 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=13.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 952345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3060.463 E(kin)=11011.401 temperature=496.056 | | Etotal =-14071.864 grad(E)=35.515 E(BOND)=3516.315 E(ANGL)=3259.565 | | E(DIHE)=2620.923 E(IMPR)=311.820 E(VDW )=409.342 E(ELEC)=-24330.580 | | E(HARM)=0.000 E(CDIH)=30.480 E(NCS )=0.000 E(NOE )=110.270 | | 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)=-3010.161 E(kin)=11107.673 temperature=500.393 | | Etotal =-14117.833 grad(E)=35.579 E(BOND)=3525.100 E(ANGL)=3217.269 | | E(DIHE)=2615.311 E(IMPR)=311.272 E(VDW )=375.340 E(ELEC)=-24308.304 | | E(HARM)=0.000 E(CDIH)=26.818 E(NCS )=0.000 E(NOE )=119.360 | | 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)=43.148 E(kin)=63.219 temperature=2.848 | | Etotal =76.237 grad(E)=0.336 E(BOND)=55.237 E(ANGL)=63.232 | | E(DIHE)=5.897 E(IMPR)=11.627 E(VDW )=33.031 E(ELEC)=40.695 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=10.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2225.337 E(kin)=11110.559 temperature=500.523 | | Etotal =-13335.896 grad(E)=36.203 E(BOND)=3620.291 E(ANGL)=3227.438 | | E(DIHE)=2711.858 E(IMPR)=313.347 E(VDW )=480.496 E(ELEC)=-23829.594 | | E(HARM)=0.000 E(CDIH)=27.124 E(NCS )=0.000 E(NOE )=113.144 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=686.464 E(kin)=72.256 temperature=3.255 | | Etotal =686.905 grad(E)=0.618 E(BOND)=117.032 E(ANGL)=69.701 | | E(DIHE)=100.470 E(IMPR)=19.170 E(VDW )=119.702 E(ELEC)=454.571 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=13.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3032.139 E(kin)=11155.282 temperature=502.537 | | Etotal =-14187.421 grad(E)=35.216 E(BOND)=3454.484 E(ANGL)=3211.973 | | E(DIHE)=2627.658 E(IMPR)=338.135 E(VDW )=204.010 E(ELEC)=-24135.934 | | E(HARM)=0.000 E(CDIH)=13.437 E(NCS )=0.000 E(NOE )=98.815 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3029.758 E(kin)=11098.251 temperature=499.968 | | Etotal =-14128.009 grad(E)=35.548 E(BOND)=3521.751 E(ANGL)=3218.461 | | E(DIHE)=2630.740 E(IMPR)=323.063 E(VDW )=336.599 E(ELEC)=-24288.981 | | E(HARM)=0.000 E(CDIH)=27.189 E(NCS )=0.000 E(NOE )=103.170 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.391 E(kin)=69.798 temperature=3.144 | | Etotal =78.867 grad(E)=0.326 E(BOND)=53.506 E(ANGL)=50.098 | | E(DIHE)=10.526 E(IMPR)=12.148 E(VDW )=63.339 E(ELEC)=77.556 | | E(HARM)=0.000 E(CDIH)=6.525 E(NCS )=0.000 E(NOE )=6.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2261.902 E(kin)=11110.000 temperature=500.497 | | Etotal =-13371.902 grad(E)=36.173 E(BOND)=3615.812 E(ANGL)=3227.030 | | E(DIHE)=2708.171 E(IMPR)=313.788 E(VDW )=473.955 E(ELEC)=-23850.475 | | E(HARM)=0.000 E(CDIH)=27.127 E(NCS )=0.000 E(NOE )=112.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=691.355 E(kin)=72.192 temperature=3.252 | | Etotal =691.302 grad(E)=0.623 E(BOND)=116.728 E(ANGL)=68.956 | | E(DIHE)=99.629 E(IMPR)=19.016 E(VDW )=121.482 E(ELEC)=454.612 | | E(HARM)=0.000 E(CDIH)=6.326 E(NCS )=0.000 E(NOE )=13.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 957058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2950.473 E(kin)=11175.383 temperature=503.443 | | Etotal =-14125.856 grad(E)=35.292 E(BOND)=3475.431 E(ANGL)=3179.900 | | E(DIHE)=2644.155 E(IMPR)=305.979 E(VDW )=276.989 E(ELEC)=-24159.739 | | E(HARM)=0.000 E(CDIH)=28.267 E(NCS )=0.000 E(NOE )=123.162 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2981.599 E(kin)=11089.567 temperature=499.577 | | Etotal =-14071.166 grad(E)=35.608 E(BOND)=3521.761 E(ANGL)=3230.258 | | E(DIHE)=2641.110 E(IMPR)=318.641 E(VDW )=280.665 E(ELEC)=-24206.192 | | E(HARM)=0.000 E(CDIH)=26.021 E(NCS )=0.000 E(NOE )=116.569 | | 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)=41.889 E(kin)=37.811 temperature=1.703 | | Etotal =53.526 grad(E)=0.188 E(BOND)=34.971 E(ANGL)=35.704 | | E(DIHE)=7.379 E(IMPR)=12.401 E(VDW )=52.075 E(ELEC)=45.215 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=7.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2293.193 E(kin)=11109.111 temperature=500.457 | | Etotal =-13402.304 grad(E)=36.148 E(BOND)=3611.723 E(ANGL)=3227.170 | | E(DIHE)=2705.255 E(IMPR)=313.999 E(VDW )=465.552 E(ELEC)=-23865.941 | | E(HARM)=0.000 E(CDIH)=27.079 E(NCS )=0.000 E(NOE )=112.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=691.959 E(kin)=71.166 temperature=3.206 | | Etotal =691.071 grad(E)=0.621 E(BOND)=115.991 E(ANGL)=67.853 | | E(DIHE)=98.407 E(IMPR)=18.803 E(VDW )=125.650 E(ELEC)=450.597 | | E(HARM)=0.000 E(CDIH)=6.229 E(NCS )=0.000 E(NOE )=13.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2992.746 E(kin)=11177.390 temperature=503.533 | | Etotal =-14170.136 grad(E)=35.767 E(BOND)=3529.972 E(ANGL)=3172.161 | | E(DIHE)=2640.638 E(IMPR)=317.418 E(VDW )=219.432 E(ELEC)=-24179.674 | | E(HARM)=0.000 E(CDIH)=24.130 E(NCS )=0.000 E(NOE )=105.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3013.858 E(kin)=11106.856 temperature=500.356 | | Etotal =-14120.713 grad(E)=35.592 E(BOND)=3515.628 E(ANGL)=3217.157 | | E(DIHE)=2638.520 E(IMPR)=319.365 E(VDW )=272.865 E(ELEC)=-24214.238 | | E(HARM)=0.000 E(CDIH)=25.878 E(NCS )=0.000 E(NOE )=104.114 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.917 E(kin)=63.778 temperature=2.873 | | Etotal =67.478 grad(E)=0.289 E(BOND)=45.208 E(ANGL)=40.129 | | E(DIHE)=8.750 E(IMPR)=7.008 E(VDW )=29.455 E(ELEC)=36.662 | | E(HARM)=0.000 E(CDIH)=5.820 E(NCS )=0.000 E(NOE )=8.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2323.221 E(kin)=11109.017 temperature=500.453 | | Etotal =-13432.238 grad(E)=36.125 E(BOND)=3607.719 E(ANGL)=3226.753 | | E(DIHE)=2702.475 E(IMPR)=314.223 E(VDW )=457.523 E(ELEC)=-23880.453 | | E(HARM)=0.000 E(CDIH)=27.029 E(NCS )=0.000 E(NOE )=112.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=692.569 E(kin)=70.875 temperature=3.193 | | Etotal =691.722 grad(E)=0.621 E(BOND)=115.530 E(ANGL)=66.958 | | E(DIHE)=97.270 E(IMPR)=18.494 E(VDW )=129.030 E(ELEC)=446.629 | | E(HARM)=0.000 E(CDIH)=6.218 E(NCS )=0.000 E(NOE )=13.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-3046.029 E(kin)=11091.924 temperature=499.683 | | Etotal =-14137.953 grad(E)=35.614 E(BOND)=3504.043 E(ANGL)=3267.974 | | E(DIHE)=2654.488 E(IMPR)=320.710 E(VDW )=381.198 E(ELEC)=-24413.326 | | E(HARM)=0.000 E(CDIH)=18.381 E(NCS )=0.000 E(NOE )=128.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3053.725 E(kin)=11102.710 temperature=500.169 | | Etotal =-14156.435 grad(E)=35.578 E(BOND)=3510.681 E(ANGL)=3225.488 | | E(DIHE)=2641.308 E(IMPR)=308.968 E(VDW )=311.052 E(ELEC)=-24296.653 | | E(HARM)=0.000 E(CDIH)=26.183 E(NCS )=0.000 E(NOE )=116.536 | | 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)=66.277 E(kin)=73.595 temperature=3.315 | | Etotal =91.309 grad(E)=0.180 E(BOND)=48.502 E(ANGL)=53.860 | | E(DIHE)=9.652 E(IMPR)=5.679 E(VDW )=71.192 E(ELEC)=52.752 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=6.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2352.441 E(kin)=11108.765 temperature=500.442 | | Etotal =-13461.206 grad(E)=36.103 E(BOND)=3603.837 E(ANGL)=3226.702 | | E(DIHE)=2700.028 E(IMPR)=314.013 E(VDW )=451.664 E(ELEC)=-23897.101 | | E(HARM)=0.000 E(CDIH)=26.995 E(NCS )=0.000 E(NOE )=112.656 | | 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 1250 steps ----------------------- | E(kin)+E(total)=693.638 E(kin)=70.996 temperature=3.198 | | Etotal =692.685 grad(E)=0.619 E(BOND)=115.191 E(ANGL)=66.484 | | E(DIHE)=96.075 E(IMPR)=18.185 E(VDW )=130.420 E(ELEC)=445.266 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=12.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 957581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-3113.769 E(kin)=11089.471 temperature=499.573 | | Etotal =-14203.241 grad(E)=35.384 E(BOND)=3497.945 E(ANGL)=3241.437 | | E(DIHE)=2630.117 E(IMPR)=320.795 E(VDW )=234.476 E(ELEC)=-24266.641 | | E(HARM)=0.000 E(CDIH)=16.475 E(NCS )=0.000 E(NOE )=122.154 | | 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)=-3109.660 E(kin)=11106.280 temperature=500.330 | | Etotal =-14215.940 grad(E)=35.580 E(BOND)=3509.221 E(ANGL)=3216.774 | | E(DIHE)=2657.156 E(IMPR)=315.872 E(VDW )=230.444 E(ELEC)=-24299.659 | | E(HARM)=0.000 E(CDIH)=29.071 E(NCS )=0.000 E(NOE )=125.182 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.229 E(kin)=46.441 temperature=2.092 | | Etotal =44.107 grad(E)=0.169 E(BOND)=41.344 E(ANGL)=33.503 | | E(DIHE)=16.291 E(IMPR)=10.019 E(VDW )=39.835 E(ELEC)=51.593 | | E(HARM)=0.000 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=6.448 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2381.565 E(kin)=11108.669 temperature=500.437 | | Etotal =-13490.234 grad(E)=36.083 E(BOND)=3600.198 E(ANGL)=3226.320 | | E(DIHE)=2698.379 E(IMPR)=314.084 E(VDW )=443.156 E(ELEC)=-23912.584 | | E(HARM)=0.000 E(CDIH)=27.075 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=695.599 E(kin)=70.213 temperature=3.163 | | Etotal =694.621 grad(E)=0.616 E(BOND)=114.698 E(ANGL)=65.551 | | E(DIHE)=94.623 E(IMPR)=17.943 E(VDW )=135.004 E(ELEC)=443.544 | | E(HARM)=0.000 E(CDIH)=6.220 E(NCS )=0.000 E(NOE )=13.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3017.010 E(kin)=11092.833 temperature=499.724 | | Etotal =-14109.843 grad(E)=35.308 E(BOND)=3545.095 E(ANGL)=3174.068 | | E(DIHE)=2655.968 E(IMPR)=306.036 E(VDW )=174.043 E(ELEC)=-24097.726 | | E(HARM)=0.000 E(CDIH)=19.306 E(NCS )=0.000 E(NOE )=113.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3053.157 E(kin)=11087.564 temperature=499.487 | | Etotal =-14140.721 grad(E)=35.556 E(BOND)=3522.891 E(ANGL)=3192.636 | | E(DIHE)=2642.760 E(IMPR)=320.765 E(VDW )=223.904 E(ELEC)=-24182.746 | | E(HARM)=0.000 E(CDIH)=26.202 E(NCS )=0.000 E(NOE )=112.867 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.857 E(kin)=58.009 temperature=2.613 | | Etotal =60.852 grad(E)=0.294 E(BOND)=49.624 E(ANGL)=36.915 | | E(DIHE)=13.099 E(IMPR)=7.428 E(VDW )=31.251 E(ELEC)=58.295 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=7.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2406.439 E(kin)=11107.888 temperature=500.402 | | Etotal =-13514.326 grad(E)=36.064 E(BOND)=3597.335 E(ANGL)=3225.073 | | E(DIHE)=2696.319 E(IMPR)=314.332 E(VDW )=435.035 E(ELEC)=-23922.590 | | E(HARM)=0.000 E(CDIH)=27.042 E(NCS )=0.000 E(NOE )=113.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=694.295 E(kin)=69.912 temperature=3.149 | | Etotal =692.717 grad(E)=0.615 E(BOND)=113.897 E(ANGL)=65.028 | | E(DIHE)=93.480 E(IMPR)=17.711 E(VDW )=138.931 E(ELEC)=438.377 | | E(HARM)=0.000 E(CDIH)=6.182 E(NCS )=0.000 E(NOE )=12.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2892.258 E(kin)=11039.747 temperature=497.333 | | Etotal =-13932.005 grad(E)=36.292 E(BOND)=3705.153 E(ANGL)=3192.113 | | E(DIHE)=2646.671 E(IMPR)=301.012 E(VDW )=315.884 E(ELEC)=-24219.232 | | E(HARM)=0.000 E(CDIH)=31.045 E(NCS )=0.000 E(NOE )=95.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2943.523 E(kin)=11085.275 temperature=499.384 | | Etotal =-14028.799 grad(E)=35.677 E(BOND)=3531.995 E(ANGL)=3183.679 | | E(DIHE)=2665.981 E(IMPR)=308.538 E(VDW )=227.427 E(ELEC)=-24081.837 | | E(HARM)=0.000 E(CDIH)=28.075 E(NCS )=0.000 E(NOE )=107.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.906 E(kin)=57.717 temperature=2.600 | | Etotal =63.629 grad(E)=0.309 E(BOND)=69.551 E(ANGL)=31.802 | | E(DIHE)=12.465 E(IMPR)=11.789 E(VDW )=43.553 E(ELEC)=50.470 | | E(HARM)=0.000 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=15.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2425.620 E(kin)=11107.080 temperature=500.366 | | Etotal =-13532.700 grad(E)=36.050 E(BOND)=3595.002 E(ANGL)=3223.595 | | E(DIHE)=2695.236 E(IMPR)=314.125 E(VDW )=427.621 E(ELEC)=-23928.278 | | E(HARM)=0.000 E(CDIH)=27.079 E(NCS )=0.000 E(NOE )=112.921 | | 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 1400 steps ----------------------- | E(kin)+E(total)=689.058 E(kin)=69.640 temperature=3.137 | | Etotal =687.007 grad(E)=0.611 E(BOND)=113.266 E(ANGL)=64.597 | | E(DIHE)=91.999 E(IMPR)=17.566 E(VDW )=142.002 E(ELEC)=431.596 | | E(HARM)=0.000 E(CDIH)=6.149 E(NCS )=0.000 E(NOE )=13.000 | | 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 961312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2831.948 E(kin)=11148.944 temperature=502.252 | | Etotal =-13980.892 grad(E)=35.494 E(BOND)=3493.413 E(ANGL)=3227.438 | | E(DIHE)=2665.537 E(IMPR)=319.465 E(VDW )=352.883 E(ELEC)=-24203.494 | | E(HARM)=0.000 E(CDIH)=30.823 E(NCS )=0.000 E(NOE )=133.043 | | 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)=-2920.091 E(kin)=11090.944 temperature=499.639 | | Etotal =-14011.035 grad(E)=35.708 E(BOND)=3534.539 E(ANGL)=3221.601 | | E(DIHE)=2640.884 E(IMPR)=324.312 E(VDW )=283.444 E(ELEC)=-24162.658 | | E(HARM)=0.000 E(CDIH)=30.252 E(NCS )=0.000 E(NOE )=116.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.493 E(kin)=63.657 temperature=2.868 | | Etotal =79.550 grad(E)=0.206 E(BOND)=44.941 E(ANGL)=45.617 | | E(DIHE)=9.655 E(IMPR)=10.376 E(VDW )=29.283 E(ELEC)=36.160 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=17.445 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2442.671 E(kin)=11106.524 temperature=500.341 | | Etotal =-13549.195 grad(E)=36.038 E(BOND)=3592.917 E(ANGL)=3223.526 | | E(DIHE)=2693.362 E(IMPR)=314.476 E(VDW )=422.649 E(ELEC)=-23936.360 | | E(HARM)=0.000 E(CDIH)=27.189 E(NCS )=0.000 E(NOE )=113.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=683.110 E(kin)=69.505 temperature=3.131 | | Etotal =680.838 grad(E)=0.605 E(BOND)=112.152 E(ANGL)=64.037 | | E(DIHE)=90.958 E(IMPR)=17.467 E(VDW )=142.094 E(ELEC)=426.293 | | E(HARM)=0.000 E(CDIH)=6.213 E(NCS )=0.000 E(NOE )=13.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-3018.526 E(kin)=11073.225 temperature=498.841 | | Etotal =-14091.751 grad(E)=35.652 E(BOND)=3519.323 E(ANGL)=3225.465 | | E(DIHE)=2632.090 E(IMPR)=328.021 E(VDW )=334.398 E(ELEC)=-24259.985 | | E(HARM)=0.000 E(CDIH)=30.402 E(NCS )=0.000 E(NOE )=98.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2923.375 E(kin)=11120.810 temperature=500.984 | | Etotal =-14044.185 grad(E)=35.757 E(BOND)=3555.512 E(ANGL)=3229.386 | | E(DIHE)=2648.465 E(IMPR)=330.274 E(VDW )=345.446 E(ELEC)=-24284.512 | | E(HARM)=0.000 E(CDIH)=28.138 E(NCS )=0.000 E(NOE )=103.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.862 E(kin)=57.529 temperature=2.592 | | Etotal =102.570 grad(E)=0.229 E(BOND)=58.039 E(ANGL)=41.492 | | E(DIHE)=12.096 E(IMPR)=11.537 E(VDW )=22.517 E(ELEC)=52.864 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=9.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2458.694 E(kin)=11107.000 temperature=500.362 | | Etotal =-13565.694 grad(E)=36.029 E(BOND)=3591.670 E(ANGL)=3223.721 | | E(DIHE)=2691.865 E(IMPR)=315.002 E(VDW )=420.076 E(ELEC)=-23947.965 | | E(HARM)=0.000 E(CDIH)=27.220 E(NCS )=0.000 E(NOE )=112.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=677.343 E(kin)=69.187 temperature=3.117 | | Etotal =675.525 grad(E)=0.598 E(BOND)=110.978 E(ANGL)=63.424 | | E(DIHE)=89.819 E(IMPR)=17.533 E(VDW )=140.452 E(ELEC)=423.872 | | E(HARM)=0.000 E(CDIH)=6.313 E(NCS )=0.000 E(NOE )=13.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2977.843 E(kin)=11060.788 temperature=498.280 | | Etotal =-14038.631 grad(E)=35.985 E(BOND)=3553.770 E(ANGL)=3290.025 | | E(DIHE)=2607.761 E(IMPR)=294.205 E(VDW )=284.760 E(ELEC)=-24197.589 | | E(HARM)=0.000 E(CDIH)=29.325 E(NCS )=0.000 E(NOE )=99.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3016.286 E(kin)=11095.856 temperature=499.860 | | Etotal =-14112.141 grad(E)=35.738 E(BOND)=3545.648 E(ANGL)=3205.015 | | E(DIHE)=2618.721 E(IMPR)=315.187 E(VDW )=355.332 E(ELEC)=-24278.967 | | E(HARM)=0.000 E(CDIH)=27.453 E(NCS )=0.000 E(NOE )=99.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.216 E(kin)=73.380 temperature=3.306 | | Etotal =78.984 grad(E)=0.307 E(BOND)=54.834 E(ANGL)=52.577 | | E(DIHE)=13.829 E(IMPR)=9.744 E(VDW )=36.591 E(ELEC)=51.514 | | E(HARM)=0.000 E(CDIH)=6.535 E(NCS )=0.000 E(NOE )=13.857 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2476.681 E(kin)=11106.640 temperature=500.346 | | Etotal =-13583.322 grad(E)=36.019 E(BOND)=3590.185 E(ANGL)=3223.118 | | E(DIHE)=2689.506 E(IMPR)=315.008 E(VDW )=417.987 E(ELEC)=-23958.642 | | E(HARM)=0.000 E(CDIH)=27.228 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=673.602 E(kin)=69.354 temperature=3.124 | | Etotal =671.667 grad(E)=0.594 E(BOND)=109.918 E(ANGL)=63.190 | | E(DIHE)=89.333 E(IMPR)=17.337 E(VDW )=138.796 E(ELEC)=421.162 | | E(HARM)=0.000 E(CDIH)=6.320 E(NCS )=0.000 E(NOE )=13.448 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 965536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-3044.120 E(kin)=11146.121 temperature=502.125 | | Etotal =-14190.241 grad(E)=35.531 E(BOND)=3517.686 E(ANGL)=3194.377 | | E(DIHE)=2613.011 E(IMPR)=289.579 E(VDW )=194.405 E(ELEC)=-24125.401 | | E(HARM)=0.000 E(CDIH)=28.171 E(NCS )=0.000 E(NOE )=97.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2974.086 E(kin)=11107.025 temperature=500.363 | | Etotal =-14081.111 grad(E)=35.814 E(BOND)=3551.009 E(ANGL)=3197.646 | | E(DIHE)=2618.495 E(IMPR)=294.692 E(VDW )=215.637 E(ELEC)=-24099.296 | | E(HARM)=0.000 E(CDIH)=30.876 E(NCS )=0.000 E(NOE )=109.830 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.874 E(kin)=52.604 temperature=2.370 | | Etotal =69.577 grad(E)=0.279 E(BOND)=44.580 E(ANGL)=59.699 | | E(DIHE)=12.310 E(IMPR)=8.381 E(VDW )=37.730 E(ELEC)=36.003 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=9.328 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2492.225 E(kin)=11106.652 temperature=500.347 | | Etotal =-13598.878 grad(E)=36.013 E(BOND)=3588.961 E(ANGL)=3222.322 | | E(DIHE)=2687.286 E(IMPR)=314.374 E(VDW )=411.664 E(ELEC)=-23963.038 | | E(HARM)=0.000 E(CDIH)=27.342 E(NCS )=0.000 E(NOE )=112.212 | | 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 1600 steps ----------------------- | E(kin)+E(total)=668.652 E(kin)=68.892 temperature=3.104 | | Etotal =666.852 grad(E)=0.587 E(BOND)=108.688 E(ANGL)=63.239 | | E(DIHE)=88.817 E(IMPR)=17.489 E(VDW )=141.232 E(ELEC)=415.299 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=13.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 966116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2906.184 E(kin)=11000.603 temperature=495.569 | | Etotal =-13906.787 grad(E)=35.830 E(BOND)=3560.739 E(ANGL)=3264.473 | | E(DIHE)=2644.095 E(IMPR)=308.334 E(VDW )=255.122 E(ELEC)=-24078.331 | | E(HARM)=0.000 E(CDIH)=27.008 E(NCS )=0.000 E(NOE )=111.773 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2966.603 E(kin)=11078.711 temperature=499.088 | | Etotal =-14045.314 grad(E)=35.807 E(BOND)=3543.839 E(ANGL)=3213.339 | | E(DIHE)=2626.071 E(IMPR)=314.885 E(VDW )=230.414 E(ELEC)=-24107.366 | | E(HARM)=0.000 E(CDIH)=27.395 E(NCS )=0.000 E(NOE )=106.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.980 E(kin)=48.035 temperature=2.164 | | Etotal =62.477 grad(E)=0.129 E(BOND)=52.436 E(ANGL)=33.366 | | E(DIHE)=14.444 E(IMPR)=8.975 E(VDW )=22.478 E(ELEC)=34.152 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=12.253 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2506.600 E(kin)=11105.806 temperature=500.308 | | Etotal =-13612.406 grad(E)=36.007 E(BOND)=3587.594 E(ANGL)=3222.049 | | E(DIHE)=2685.431 E(IMPR)=314.389 E(VDW )=406.171 E(ELEC)=-23967.411 | | E(HARM)=0.000 E(CDIH)=27.343 E(NCS )=0.000 E(NOE )=112.027 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=663.492 E(kin)=68.521 temperature=3.087 | | Etotal =661.204 grad(E)=0.580 E(BOND)=107.695 E(ANGL)=62.563 | | E(DIHE)=88.124 E(IMPR)=17.293 E(VDW )=142.558 E(ELEC)=409.749 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=13.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2891.393 E(kin)=10958.956 temperature=493.693 | | Etotal =-13850.348 grad(E)=36.360 E(BOND)=3668.194 E(ANGL)=3256.168 | | E(DIHE)=2662.857 E(IMPR)=296.785 E(VDW )=206.638 E(ELEC)=-24081.455 | | E(HARM)=0.000 E(CDIH)=38.151 E(NCS )=0.000 E(NOE )=102.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2878.202 E(kin)=11098.444 temperature=499.977 | | Etotal =-13976.646 grad(E)=35.919 E(BOND)=3561.470 E(ANGL)=3189.633 | | E(DIHE)=2647.206 E(IMPR)=310.934 E(VDW )=261.268 E(ELEC)=-24081.973 | | E(HARM)=0.000 E(CDIH)=27.722 E(NCS )=0.000 E(NOE )=107.094 | | 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)=24.642 E(kin)=57.878 temperature=2.607 | | Etotal =59.272 grad(E)=0.218 E(BOND)=44.808 E(ANGL)=40.183 | | E(DIHE)=7.514 E(IMPR)=5.587 E(VDW )=59.432 E(ELEC)=61.764 | | E(HARM)=0.000 E(CDIH)=6.702 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2517.530 E(kin)=11105.589 temperature=500.299 | | Etotal =-13623.119 grad(E)=36.004 E(BOND)=3586.825 E(ANGL)=3221.096 | | E(DIHE)=2684.307 E(IMPR)=314.287 E(VDW )=401.909 E(ELEC)=-23970.781 | | E(HARM)=0.000 E(CDIH)=27.355 E(NCS )=0.000 E(NOE )=111.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=656.684 E(kin)=68.243 temperature=3.074 | | Etotal =654.387 grad(E)=0.573 E(BOND)=106.469 E(ANGL)=62.261 | | E(DIHE)=87.068 E(IMPR)=17.073 E(VDW )=142.927 E(ELEC)=404.281 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=13.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2761.414 E(kin)=11021.832 temperature=496.525 | | Etotal =-13783.246 grad(E)=36.350 E(BOND)=3575.902 E(ANGL)=3291.738 | | E(DIHE)=2686.927 E(IMPR)=319.012 E(VDW )=308.094 E(ELEC)=-24117.195 | | E(HARM)=0.000 E(CDIH)=34.597 E(NCS )=0.000 E(NOE )=117.679 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2911.272 E(kin)=11085.240 temperature=499.382 | | Etotal =-13996.512 grad(E)=35.898 E(BOND)=3554.029 E(ANGL)=3232.295 | | E(DIHE)=2662.433 E(IMPR)=312.136 E(VDW )=252.119 E(ELEC)=-24143.568 | | E(HARM)=0.000 E(CDIH)=29.681 E(NCS )=0.000 E(NOE )=104.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.593 E(kin)=71.023 temperature=3.200 | | Etotal =102.749 grad(E)=0.245 E(BOND)=52.098 E(ANGL)=58.298 | | E(DIHE)=13.276 E(IMPR)=6.776 E(VDW )=50.156 E(ELEC)=55.728 | | E(HARM)=0.000 E(CDIH)=7.002 E(NCS )=0.000 E(NOE )=6.840 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2528.779 E(kin)=11105.008 temperature=500.273 | | Etotal =-13633.787 grad(E)=36.001 E(BOND)=3585.888 E(ANGL)=3221.416 | | E(DIHE)=2683.682 E(IMPR)=314.226 E(VDW )=397.630 E(ELEC)=-23975.718 | | E(HARM)=0.000 E(CDIH)=27.421 E(NCS )=0.000 E(NOE )=111.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=650.633 E(kin)=68.408 temperature=3.082 | | Etotal =648.197 grad(E)=0.566 E(BOND)=105.447 E(ANGL)=62.179 | | E(DIHE)=85.922 E(IMPR)=16.871 E(VDW )=143.315 E(ELEC)=399.613 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=13.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2747.850 E(kin)=11132.594 temperature=501.515 | | Etotal =-13880.443 grad(E)=35.877 E(BOND)=3470.698 E(ANGL)=3232.669 | | E(DIHE)=2666.113 E(IMPR)=321.548 E(VDW )=165.391 E(ELEC)=-23867.348 | | E(HARM)=0.000 E(CDIH)=30.501 E(NCS )=0.000 E(NOE )=99.985 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2798.830 E(kin)=11098.331 temperature=499.972 | | Etotal =-13897.161 grad(E)=35.961 E(BOND)=3556.098 E(ANGL)=3239.446 | | E(DIHE)=2668.312 E(IMPR)=317.560 E(VDW )=182.981 E(ELEC)=-23999.268 | | E(HARM)=0.000 E(CDIH)=27.190 E(NCS )=0.000 E(NOE )=110.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.273 E(kin)=60.803 temperature=2.739 | | Etotal =65.629 grad(E)=0.228 E(BOND)=49.277 E(ANGL)=58.497 | | E(DIHE)=15.643 E(IMPR)=6.301 E(VDW )=43.824 E(ELEC)=50.945 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=13.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2536.281 E(kin)=11104.822 temperature=500.264 | | Etotal =-13641.103 grad(E)=36.000 E(BOND)=3585.061 E(ANGL)=3221.917 | | E(DIHE)=2683.255 E(IMPR)=314.319 E(VDW )=391.667 E(ELEC)=-23976.372 | | E(HARM)=0.000 E(CDIH)=27.415 E(NCS )=0.000 E(NOE )=111.635 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=643.087 E(kin)=68.217 temperature=3.073 | | Etotal =640.688 grad(E)=0.560 E(BOND)=104.411 E(ANGL)=62.151 | | E(DIHE)=84.798 E(IMPR)=16.677 E(VDW )=145.830 E(ELEC)=394.135 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=13.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2919.712 E(kin)=11133.330 temperature=501.548 | | Etotal =-14053.042 grad(E)=35.616 E(BOND)=3435.799 E(ANGL)=3244.924 | | E(DIHE)=2639.017 E(IMPR)=312.492 E(VDW )=175.869 E(ELEC)=-23998.513 | | E(HARM)=0.000 E(CDIH)=30.024 E(NCS )=0.000 E(NOE )=107.346 | | 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)=-2808.599 E(kin)=11120.412 temperature=500.966 | | Etotal =-13929.011 grad(E)=35.932 E(BOND)=3558.406 E(ANGL)=3206.538 | | E(DIHE)=2643.833 E(IMPR)=318.222 E(VDW )=259.050 E(ELEC)=-24050.228 | | E(HARM)=0.000 E(CDIH)=25.072 E(NCS )=0.000 E(NOE )=110.096 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.744 E(kin)=41.916 temperature=1.888 | | Etotal =77.010 grad(E)=0.191 E(BOND)=66.144 E(ANGL)=39.669 | | E(DIHE)=10.036 E(IMPR)=10.932 E(VDW )=60.999 E(ELEC)=106.222 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=2.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2543.641 E(kin)=11105.244 temperature=500.283 | | Etotal =-13648.884 grad(E)=35.998 E(BOND)=3584.340 E(ANGL)=3221.501 | | E(DIHE)=2682.190 E(IMPR)=314.424 E(VDW )=388.083 E(ELEC)=-23978.368 | | E(HARM)=0.000 E(CDIH)=27.351 E(NCS )=0.000 E(NOE )=111.594 | | 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 1850 steps ----------------------- | E(kin)+E(total)=635.941 E(kin)=67.688 temperature=3.049 | | Etotal =633.819 grad(E)=0.553 E(BOND)=103.653 E(ANGL)=61.701 | | E(DIHE)=83.904 E(IMPR)=16.560 E(VDW )=145.789 E(ELEC)=389.348 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=13.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 961200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2933.936 E(kin)=11048.022 temperature=497.705 | | Etotal =-13981.957 grad(E)=36.028 E(BOND)=3491.183 E(ANGL)=3254.051 | | E(DIHE)=2648.610 E(IMPR)=323.497 E(VDW )=39.839 E(ELEC)=-23860.875 | | E(HARM)=0.000 E(CDIH)=24.085 E(NCS )=0.000 E(NOE )=97.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2944.685 E(kin)=11099.418 temperature=500.021 | | Etotal =-14044.103 grad(E)=35.865 E(BOND)=3540.297 E(ANGL)=3177.244 | | E(DIHE)=2639.371 E(IMPR)=316.778 E(VDW )=65.765 E(ELEC)=-23917.315 | | E(HARM)=0.000 E(CDIH)=24.110 E(NCS )=0.000 E(NOE )=109.647 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.761 E(kin)=53.745 temperature=2.421 | | Etotal =60.452 grad(E)=0.254 E(BOND)=52.874 E(ANGL)=48.432 | | E(DIHE)=9.302 E(IMPR)=5.788 E(VDW )=75.542 E(ELEC)=41.328 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2554.195 E(kin)=11105.090 temperature=500.276 | | Etotal =-13659.285 grad(E)=35.995 E(BOND)=3583.181 E(ANGL)=3220.337 | | E(DIHE)=2681.063 E(IMPR)=314.486 E(VDW )=379.601 E(ELEC)=-23976.761 | | E(HARM)=0.000 E(CDIH)=27.266 E(NCS )=0.000 E(NOE )=111.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=630.810 E(kin)=67.365 temperature=3.035 | | Etotal =628.692 grad(E)=0.548 E(BOND)=102.881 E(ANGL)=61.796 | | E(DIHE)=83.089 E(IMPR)=16.372 E(VDW )=153.321 E(ELEC)=384.374 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=12.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2984.168 E(kin)=11155.587 temperature=502.551 | | Etotal =-14139.755 grad(E)=35.981 E(BOND)=3493.520 E(ANGL)=3141.687 | | E(DIHE)=2649.685 E(IMPR)=326.059 E(VDW )=137.810 E(ELEC)=-24031.244 | | E(HARM)=0.000 E(CDIH)=31.364 E(NCS )=0.000 E(NOE )=111.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2885.689 E(kin)=11109.831 temperature=500.490 | | Etotal =-13995.520 grad(E)=35.869 E(BOND)=3551.188 E(ANGL)=3185.148 | | E(DIHE)=2653.111 E(IMPR)=316.687 E(VDW )=144.886 E(ELEC)=-23973.895 | | E(HARM)=0.000 E(CDIH)=25.795 E(NCS )=0.000 E(NOE )=101.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.535 E(kin)=75.250 temperature=3.390 | | Etotal =91.699 grad(E)=0.258 E(BOND)=68.562 E(ANGL)=56.234 | | E(DIHE)=5.113 E(IMPR)=7.696 E(VDW )=72.606 E(ELEC)=67.805 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=7.534 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2562.694 E(kin)=11105.212 temperature=500.282 | | Etotal =-13667.906 grad(E)=35.991 E(BOND)=3582.361 E(ANGL)=3219.434 | | E(DIHE)=2680.346 E(IMPR)=314.542 E(VDW )=373.583 E(ELEC)=-23976.688 | | E(HARM)=0.000 E(CDIH)=27.228 E(NCS )=0.000 E(NOE )=111.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=624.908 E(kin)=67.583 temperature=3.045 | | Etotal =623.024 grad(E)=0.543 E(BOND)=102.270 E(ANGL)=61.910 | | E(DIHE)=82.140 E(IMPR)=16.211 E(VDW )=156.257 E(ELEC)=379.570 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=12.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2895.750 E(kin)=11077.706 temperature=499.043 | | Etotal =-13973.457 grad(E)=35.687 E(BOND)=3533.370 E(ANGL)=3193.862 | | E(DIHE)=2653.405 E(IMPR)=344.316 E(VDW )=254.980 E(ELEC)=-24071.352 | | E(HARM)=0.000 E(CDIH)=23.761 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2968.325 E(kin)=11082.785 temperature=499.271 | | Etotal =-14051.110 grad(E)=35.810 E(BOND)=3547.573 E(ANGL)=3153.277 | | E(DIHE)=2650.578 E(IMPR)=325.180 E(VDW )=261.254 E(ELEC)=-24123.617 | | E(HARM)=0.000 E(CDIH)=26.535 E(NCS )=0.000 E(NOE )=108.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.550 E(kin)=75.462 temperature=3.399 | | Etotal =85.178 grad(E)=0.216 E(BOND)=61.120 E(ANGL)=34.170 | | E(DIHE)=12.525 E(IMPR)=9.868 E(VDW )=52.504 E(ELEC)=54.194 | | E(HARM)=0.000 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=12.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2572.835 E(kin)=11104.651 temperature=500.256 | | Etotal =-13677.486 grad(E)=35.987 E(BOND)=3581.491 E(ANGL)=3217.780 | | E(DIHE)=2679.602 E(IMPR)=314.808 E(VDW )=370.774 E(ELEC)=-23980.361 | | E(HARM)=0.000 E(CDIH)=27.211 E(NCS )=0.000 E(NOE )=111.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=620.329 E(kin)=67.881 temperature=3.058 | | Etotal =618.236 grad(E)=0.538 E(BOND)=101.590 E(ANGL)=62.233 | | E(DIHE)=81.264 E(IMPR)=16.169 E(VDW )=155.506 E(ELEC)=375.594 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=12.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7447 SELRPN: 0 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : -0.00169 -0.02936 0.00392 ang. mom. [amu A/ps] : 96285.06909-103536.08760 -998.22340 kin. ener. [Kcal/mol] : 0.39172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 20971 exclusions, 7575 interactions(1-4) and 13396 GB exclusions NBONDS: found 960667 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)=-881.432 E(kin)=11172.550 temperature=503.315 | | Etotal =-12053.982 grad(E)=35.127 E(BOND)=3458.110 E(ANGL)=3281.934 | | E(DIHE)=4422.342 E(IMPR)=482.043 E(VDW )=254.980 E(ELEC)=-24071.352 | | E(HARM)=0.000 E(CDIH)=23.761 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 | ------------------------------------------------------------------------------- NBONDS: found 960831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1068.051 E(kin)=11115.131 temperature=500.729 | | Etotal =-12183.182 grad(E)=35.847 E(BOND)=3587.227 E(ANGL)=3224.622 | | E(DIHE)=4198.119 E(IMPR)=380.579 E(VDW )=283.999 E(ELEC)=-23982.530 | | E(HARM)=0.000 E(CDIH)=33.041 E(NCS )=0.000 E(NOE )=91.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-982.199 E(kin)=11123.619 temperature=501.111 | | Etotal =-12105.818 grad(E)=36.000 E(BOND)=3581.713 E(ANGL)=3278.017 | | E(DIHE)=4261.723 E(IMPR)=409.239 E(VDW )=283.149 E(ELEC)=-24062.697 | | E(HARM)=0.000 E(CDIH)=29.429 E(NCS )=0.000 E(NOE )=113.610 | | 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)=109.795 E(kin)=82.350 temperature=3.710 | | Etotal =133.340 grad(E)=0.431 E(BOND)=43.551 E(ANGL)=55.894 | | E(DIHE)=60.890 E(IMPR)=26.146 E(VDW )=54.368 E(ELEC)=47.925 | | E(HARM)=0.000 E(CDIH)=7.540 E(NCS )=0.000 E(NOE )=10.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1251.458 E(kin)=11011.749 temperature=496.071 | | Etotal =-12263.207 grad(E)=35.804 E(BOND)=3586.486 E(ANGL)=3305.932 | | E(DIHE)=4157.196 E(IMPR)=405.183 E(VDW )=233.528 E(ELEC)=-24084.713 | | E(HARM)=0.000 E(CDIH)=25.090 E(NCS )=0.000 E(NOE )=108.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1193.823 E(kin)=11119.141 temperature=500.909 | | Etotal =-12312.964 grad(E)=35.775 E(BOND)=3540.355 E(ANGL)=3288.894 | | E(DIHE)=4171.784 E(IMPR)=388.821 E(VDW )=188.050 E(ELEC)=-24030.490 | | E(HARM)=0.000 E(CDIH)=27.048 E(NCS )=0.000 E(NOE )=112.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.510 E(kin)=60.449 temperature=2.723 | | Etotal =67.516 grad(E)=0.206 E(BOND)=36.416 E(ANGL)=63.723 | | E(DIHE)=13.926 E(IMPR)=10.779 E(VDW )=47.180 E(ELEC)=50.840 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=10.063 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1088.011 E(kin)=11121.380 temperature=501.010 | | Etotal =-12209.391 grad(E)=35.888 E(BOND)=3561.034 E(ANGL)=3283.455 | | E(DIHE)=4216.754 E(IMPR)=399.030 E(VDW )=235.599 E(ELEC)=-24046.594 | | E(HARM)=0.000 E(CDIH)=28.238 E(NCS )=0.000 E(NOE )=113.092 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.820 E(kin)=72.269 temperature=3.256 | | Etotal =147.974 grad(E)=0.356 E(BOND)=45.156 E(ANGL)=60.183 | | E(DIHE)=63.032 E(IMPR)=22.452 E(VDW )=69.655 E(ELEC)=51.963 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=10.134 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 961527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1280.915 E(kin)=11109.652 temperature=500.482 | | Etotal =-12390.568 grad(E)=35.858 E(BOND)=3518.445 E(ANGL)=3327.953 | | E(DIHE)=4164.309 E(IMPR)=357.935 E(VDW )=223.327 E(ELEC)=-24115.380 | | E(HARM)=0.000 E(CDIH)=29.946 E(NCS )=0.000 E(NOE )=102.897 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1222.215 E(kin)=11105.793 temperature=500.308 | | Etotal =-12328.008 grad(E)=35.722 E(BOND)=3544.050 E(ANGL)=3310.381 | | E(DIHE)=4161.646 E(IMPR)=378.004 E(VDW )=211.995 E(ELEC)=-24082.126 | | E(HARM)=0.000 E(CDIH)=28.500 E(NCS )=0.000 E(NOE )=119.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.756 E(kin)=62.575 temperature=2.819 | | Etotal =76.849 grad(E)=0.252 E(BOND)=35.680 E(ANGL)=50.931 | | E(DIHE)=9.407 E(IMPR)=17.161 E(VDW )=26.431 E(ELEC)=50.704 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=8.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1132.746 E(kin)=11116.184 temperature=500.776 | | Etotal =-12248.930 grad(E)=35.833 E(BOND)=3555.373 E(ANGL)=3292.431 | | E(DIHE)=4198.384 E(IMPR)=392.021 E(VDW )=227.731 E(ELEC)=-24058.438 | | E(HARM)=0.000 E(CDIH)=28.326 E(NCS )=0.000 E(NOE )=115.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.770 E(kin)=69.578 temperature=3.134 | | Etotal =140.331 grad(E)=0.334 E(BOND)=42.986 E(ANGL)=58.655 | | E(DIHE)=57.905 E(IMPR)=23.076 E(VDW )=59.927 E(ELEC)=54.200 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=10.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1266.540 E(kin)=11036.749 temperature=497.197 | | Etotal =-12303.289 grad(E)=36.122 E(BOND)=3545.629 E(ANGL)=3295.103 | | E(DIHE)=4134.731 E(IMPR)=358.108 E(VDW )=332.149 E(ELEC)=-24111.950 | | E(HARM)=0.000 E(CDIH)=32.253 E(NCS )=0.000 E(NOE )=110.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1275.064 E(kin)=11096.883 temperature=499.906 | | Etotal =-12371.947 grad(E)=35.717 E(BOND)=3544.758 E(ANGL)=3291.519 | | E(DIHE)=4158.923 E(IMPR)=366.479 E(VDW )=285.311 E(ELEC)=-24165.225 | | E(HARM)=0.000 E(CDIH)=25.941 E(NCS )=0.000 E(NOE )=120.348 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.154 E(kin)=72.599 temperature=3.271 | | Etotal =78.639 grad(E)=0.409 E(BOND)=53.724 E(ANGL)=49.374 | | E(DIHE)=18.462 E(IMPR)=7.310 E(VDW )=44.211 E(ELEC)=33.617 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=11.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1168.325 E(kin)=11111.359 temperature=500.559 | | Etotal =-12279.684 grad(E)=35.804 E(BOND)=3552.719 E(ANGL)=3292.203 | | E(DIHE)=4188.519 E(IMPR)=385.636 E(VDW )=242.126 E(ELEC)=-24085.135 | | E(HARM)=0.000 E(CDIH)=27.729 E(NCS )=0.000 E(NOE )=116.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.301 E(kin)=70.840 temperature=3.191 | | Etotal =138.395 grad(E)=0.358 E(BOND)=46.137 E(ANGL)=56.479 | | E(DIHE)=53.777 E(IMPR)=23.131 E(VDW )=61.674 E(ELEC)=67.999 | | E(HARM)=0.000 E(CDIH)=6.376 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : 0.01174 0.04525 0.02487 ang. mom. [amu A/ps] : 770.35100 98943.04437 107094.89380 kin. ener. [Kcal/mol] : 1.24781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-1561.587 E(kin)=10583.085 temperature=476.760 | | Etotal =-12144.671 grad(E)=35.593 E(BOND)=3472.023 E(ANGL)=3384.083 | | E(DIHE)=4134.731 E(IMPR)=501.351 E(VDW )=332.149 E(ELEC)=-24111.950 | | E(HARM)=0.000 E(CDIH)=32.253 E(NCS )=0.000 E(NOE )=110.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2396.864 E(kin)=10558.376 temperature=475.647 | | Etotal =-12955.240 grad(E)=34.796 E(BOND)=3432.915 E(ANGL)=3113.033 | | E(DIHE)=4178.551 E(IMPR)=394.632 E(VDW )=275.037 E(ELEC)=-24469.877 | | E(HARM)=0.000 E(CDIH)=22.863 E(NCS )=0.000 E(NOE )=97.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2056.069 E(kin)=10645.881 temperature=479.589 | | Etotal =-12701.950 grad(E)=35.323 E(BOND)=3446.620 E(ANGL)=3202.630 | | E(DIHE)=4142.372 E(IMPR)=435.860 E(VDW )=275.053 E(ELEC)=-24329.628 | | E(HARM)=0.000 E(CDIH)=22.984 E(NCS )=0.000 E(NOE )=102.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=274.698 E(kin)=83.333 temperature=3.754 | | Etotal =248.264 grad(E)=0.405 E(BOND)=67.580 E(ANGL)=78.528 | | E(DIHE)=24.575 E(IMPR)=30.044 E(VDW )=49.052 E(ELEC)=108.354 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=8.424 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 962518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2354.899 E(kin)=10495.704 temperature=472.824 | | Etotal =-12850.603 grad(E)=34.929 E(BOND)=3448.817 E(ANGL)=3165.315 | | E(DIHE)=4127.134 E(IMPR)=417.899 E(VDW )=339.202 E(ELEC)=-24476.799 | | E(HARM)=0.000 E(CDIH)=27.244 E(NCS )=0.000 E(NOE )=100.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2363.655 E(kin)=10537.573 temperature=474.710 | | Etotal =-12901.228 grad(E)=35.015 E(BOND)=3394.984 E(ANGL)=3150.326 | | E(DIHE)=4160.567 E(IMPR)=404.500 E(VDW )=305.018 E(ELEC)=-24454.314 | | E(HARM)=0.000 E(CDIH)=26.850 E(NCS )=0.000 E(NOE )=110.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.754 E(kin)=51.740 temperature=2.331 | | Etotal =56.928 grad(E)=0.198 E(BOND)=48.260 E(ANGL)=45.244 | | E(DIHE)=12.979 E(IMPR)=13.877 E(VDW )=33.644 E(ELEC)=41.133 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=10.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2209.862 E(kin)=10591.727 temperature=477.150 | | Etotal =-12801.589 grad(E)=35.169 E(BOND)=3420.802 E(ANGL)=3176.478 | | E(DIHE)=4151.470 E(IMPR)=420.180 E(VDW )=290.035 E(ELEC)=-24391.971 | | E(HARM)=0.000 E(CDIH)=24.917 E(NCS )=0.000 E(NOE )=106.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=248.706 E(kin)=87.996 temperature=3.964 | | Etotal =205.830 grad(E)=0.354 E(BOND)=64.146 E(ANGL)=69.215 | | E(DIHE)=21.655 E(IMPR)=28.169 E(VDW )=44.648 E(ELEC)=102.970 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=10.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2271.519 E(kin)=10526.359 temperature=474.205 | | Etotal =-12797.878 grad(E)=35.070 E(BOND)=3424.668 E(ANGL)=3167.897 | | E(DIHE)=4182.013 E(IMPR)=409.788 E(VDW )=321.622 E(ELEC)=-24430.366 | | E(HARM)=0.000 E(CDIH)=19.216 E(NCS )=0.000 E(NOE )=107.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2324.195 E(kin)=10535.471 temperature=474.615 | | Etotal =-12859.666 grad(E)=34.986 E(BOND)=3406.798 E(ANGL)=3159.571 | | E(DIHE)=4172.938 E(IMPR)=419.331 E(VDW )=332.591 E(ELEC)=-24475.436 | | E(HARM)=0.000 E(CDIH)=22.093 E(NCS )=0.000 E(NOE )=102.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.342 E(kin)=44.579 temperature=2.008 | | Etotal =54.211 grad(E)=0.158 E(BOND)=31.974 E(ANGL)=29.218 | | E(DIHE)=15.431 E(IMPR)=8.177 E(VDW )=28.141 E(ELEC)=46.321 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=4.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2247.973 E(kin)=10572.975 temperature=476.305 | | Etotal =-12820.948 grad(E)=35.108 E(BOND)=3416.134 E(ANGL)=3170.842 | | E(DIHE)=4158.626 E(IMPR)=419.897 E(VDW )=304.220 E(ELEC)=-24419.793 | | E(HARM)=0.000 E(CDIH)=23.976 E(NCS )=0.000 E(NOE )=105.151 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.780 E(kin)=80.795 temperature=3.640 | | Etotal =173.127 grad(E)=0.315 E(BOND)=55.924 E(ANGL)=59.514 | | E(DIHE)=22.236 E(IMPR)=23.483 E(VDW )=44.670 E(ELEC)=96.602 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=9.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2411.935 E(kin)=10511.804 temperature=473.549 | | Etotal =-12923.739 grad(E)=35.201 E(BOND)=3408.581 E(ANGL)=3170.283 | | E(DIHE)=4176.339 E(IMPR)=437.235 E(VDW )=124.916 E(ELEC)=-24398.717 | | E(HARM)=0.000 E(CDIH)=24.403 E(NCS )=0.000 E(NOE )=133.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2384.682 E(kin)=10562.631 temperature=475.839 | | Etotal =-12947.313 grad(E)=34.875 E(BOND)=3392.507 E(ANGL)=3158.061 | | E(DIHE)=4174.653 E(IMPR)=422.775 E(VDW )=230.673 E(ELEC)=-24467.166 | | E(HARM)=0.000 E(CDIH)=23.482 E(NCS )=0.000 E(NOE )=117.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.340 E(kin)=56.085 temperature=2.527 | | Etotal =59.933 grad(E)=0.277 E(BOND)=48.750 E(ANGL)=44.526 | | E(DIHE)=11.643 E(IMPR)=14.345 E(VDW )=65.089 E(ELEC)=71.567 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=11.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2282.150 E(kin)=10570.389 temperature=476.188 | | Etotal =-12852.539 grad(E)=35.050 E(BOND)=3410.227 E(ANGL)=3167.647 | | E(DIHE)=4162.633 E(IMPR)=420.616 E(VDW )=285.834 E(ELEC)=-24431.636 | | E(HARM)=0.000 E(CDIH)=23.852 E(NCS )=0.000 E(NOE )=108.288 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.354 E(kin)=75.514 temperature=3.402 | | Etotal =162.394 grad(E)=0.322 E(BOND)=55.176 E(ANGL)=56.415 | | E(DIHE)=21.281 E(IMPR)=21.600 E(VDW )=59.749 E(ELEC)=93.275 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=11.324 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : -0.03883 -0.02094 -0.02898 ang. mom. [amu A/ps] :-219008.83564 -35813.25536 451534.06734 kin. ener. [Kcal/mol] : 1.23990 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-2676.058 E(kin)=10054.035 temperature=452.927 | | Etotal =-12730.093 grad(E)=34.779 E(BOND)=3340.502 E(ANGL)=3257.113 | | E(DIHE)=4176.339 E(IMPR)=612.129 E(VDW )=124.916 E(ELEC)=-24398.717 | | E(HARM)=0.000 E(CDIH)=24.403 E(NCS )=0.000 E(NOE )=133.220 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 960022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3410.583 E(kin)=10061.694 temperature=453.272 | | Etotal =-13472.277 grad(E)=34.444 E(BOND)=3345.702 E(ANGL)=2982.793 | | E(DIHE)=4150.436 E(IMPR)=442.853 E(VDW )=195.206 E(ELEC)=-24738.642 | | E(HARM)=0.000 E(CDIH)=29.536 E(NCS )=0.000 E(NOE )=119.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3097.555 E(kin)=10080.220 temperature=454.107 | | Etotal =-13177.775 grad(E)=34.552 E(BOND)=3319.779 E(ANGL)=3070.911 | | E(DIHE)=4155.682 E(IMPR)=491.234 E(VDW )=184.954 E(ELEC)=-24540.715 | | E(HARM)=0.000 E(CDIH)=25.962 E(NCS )=0.000 E(NOE )=114.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=259.231 E(kin)=70.101 temperature=3.158 | | Etotal =246.090 grad(E)=0.302 E(BOND)=53.649 E(ANGL)=61.359 | | E(DIHE)=14.936 E(IMPR)=44.166 E(VDW )=37.419 E(ELEC)=144.106 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=8.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3569.207 E(kin)=9961.921 temperature=448.777 | | Etotal =-13531.128 grad(E)=34.292 E(BOND)=3362.259 E(ANGL)=3064.347 | | E(DIHE)=4136.665 E(IMPR)=430.885 E(VDW )=341.653 E(ELEC)=-25002.921 | | E(HARM)=0.000 E(CDIH)=18.871 E(NCS )=0.000 E(NOE )=117.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3492.485 E(kin)=10006.692 temperature=450.794 | | Etotal =-13499.177 grad(E)=34.223 E(BOND)=3292.103 E(ANGL)=3030.277 | | E(DIHE)=4146.988 E(IMPR)=440.981 E(VDW )=305.592 E(ELEC)=-24851.733 | | E(HARM)=0.000 E(CDIH)=21.561 E(NCS )=0.000 E(NOE )=115.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.658 E(kin)=47.259 temperature=2.129 | | Etotal =64.177 grad(E)=0.149 E(BOND)=52.861 E(ANGL)=43.846 | | E(DIHE)=9.577 E(IMPR)=18.055 E(VDW )=66.788 E(ELEC)=92.540 | | E(HARM)=0.000 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=14.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3295.020 E(kin)=10043.456 temperature=452.450 | | Etotal =-13338.476 grad(E)=34.388 E(BOND)=3305.941 E(ANGL)=3050.594 | | E(DIHE)=4151.335 E(IMPR)=466.107 E(VDW )=245.273 E(ELEC)=-24696.224 | | E(HARM)=0.000 E(CDIH)=23.761 E(NCS )=0.000 E(NOE )=114.736 | | 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 100 steps ----------------------- | E(kin)+E(total)=271.443 E(kin)=70.181 temperature=3.162 | | Etotal =241.173 grad(E)=0.290 E(BOND)=55.025 E(ANGL)=57.065 | | E(DIHE)=13.277 E(IMPR)=42.067 E(VDW )=81.048 E(ELEC)=197.099 | | E(HARM)=0.000 E(CDIH)=5.376 E(NCS )=0.000 E(NOE )=12.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3633.681 E(kin)=10011.686 temperature=451.019 | | Etotal =-13645.367 grad(E)=34.292 E(BOND)=3332.119 E(ANGL)=2969.710 | | E(DIHE)=4184.426 E(IMPR)=460.367 E(VDW )=322.062 E(ELEC)=-25046.030 | | E(HARM)=0.000 E(CDIH)=28.613 E(NCS )=0.000 E(NOE )=103.367 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3595.985 E(kin)=9998.532 temperature=450.427 | | Etotal =-13594.516 grad(E)=34.120 E(BOND)=3264.925 E(ANGL)=2978.324 | | E(DIHE)=4163.345 E(IMPR)=465.870 E(VDW )=314.934 E(ELEC)=-24906.876 | | E(HARM)=0.000 E(CDIH)=26.209 E(NCS )=0.000 E(NOE )=98.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.656 E(kin)=62.354 temperature=2.809 | | Etotal =69.341 grad(E)=0.245 E(BOND)=54.224 E(ANGL)=45.667 | | E(DIHE)=9.045 E(IMPR)=19.295 E(VDW )=20.366 E(ELEC)=64.445 | | E(HARM)=0.000 E(CDIH)=6.613 E(NCS )=0.000 E(NOE )=5.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3395.341 E(kin)=10028.481 temperature=451.776 | | Etotal =-13423.823 grad(E)=34.298 E(BOND)=3292.269 E(ANGL)=3026.504 | | E(DIHE)=4155.338 E(IMPR)=466.028 E(VDW )=268.494 E(ELEC)=-24766.441 | | E(HARM)=0.000 E(CDIH)=24.577 E(NCS )=0.000 E(NOE )=109.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=264.003 E(kin)=70.909 temperature=3.194 | | Etotal =234.408 grad(E)=0.303 E(BOND)=58.072 E(ANGL)=63.457 | | E(DIHE)=13.298 E(IMPR)=36.109 E(VDW )=74.805 E(ELEC)=192.728 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=12.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3630.715 E(kin)=9988.771 temperature=449.987 | | Etotal =-13619.486 grad(E)=34.345 E(BOND)=3258.819 E(ANGL)=3049.102 | | E(DIHE)=4110.908 E(IMPR)=459.900 E(VDW )=284.913 E(ELEC)=-24919.478 | | E(HARM)=0.000 E(CDIH)=18.295 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3616.278 E(kin)=9988.370 temperature=449.969 | | Etotal =-13604.648 grad(E)=34.156 E(BOND)=3274.558 E(ANGL)=2999.980 | | E(DIHE)=4129.439 E(IMPR)=465.990 E(VDW )=315.480 E(ELEC)=-24920.942 | | E(HARM)=0.000 E(CDIH)=23.997 E(NCS )=0.000 E(NOE )=106.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.216 E(kin)=43.075 temperature=1.941 | | Etotal =48.261 grad(E)=0.191 E(BOND)=57.180 E(ANGL)=44.980 | | E(DIHE)=22.651 E(IMPR)=14.141 E(VDW )=18.123 E(ELEC)=55.105 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=8.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3450.575 E(kin)=10018.453 temperature=451.324 | | Etotal =-13469.029 grad(E)=34.263 E(BOND)=3287.841 E(ANGL)=3019.873 | | E(DIHE)=4148.864 E(IMPR)=466.019 E(VDW )=280.240 E(ELEC)=-24805.066 | | E(HARM)=0.000 E(CDIH)=24.432 E(NCS )=0.000 E(NOE )=108.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=248.215 E(kin)=67.354 temperature=3.034 | | Etotal =218.914 grad(E)=0.286 E(BOND)=58.356 E(ANGL)=60.480 | | E(DIHE)=19.664 E(IMPR)=32.061 E(VDW )=68.505 E(ELEC)=181.915 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=11.909 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : 0.02149 -0.01873 0.03624 ang. mom. [amu A/ps] :-222188.17525 156527.99035 33672.63514 kin. ener. [Kcal/mol] : 0.94581 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-4050.672 E(kin)=9364.471 temperature=421.863 | | Etotal =-13415.143 grad(E)=33.991 E(BOND)=3193.870 E(ANGL)=3134.434 | | E(DIHE)=4110.908 E(IMPR)=643.860 E(VDW )=284.913 E(ELEC)=-24919.478 | | E(HARM)=0.000 E(CDIH)=18.295 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 | ------------------------------------------------------------------------------- NBONDS: found 965362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4795.623 E(kin)=9399.214 temperature=423.428 | | Etotal =-14194.837 grad(E)=33.114 E(BOND)=3191.659 E(ANGL)=2844.270 | | E(DIHE)=4148.412 E(IMPR)=509.528 E(VDW )=367.759 E(ELEC)=-25386.934 | | E(HARM)=0.000 E(CDIH)=22.208 E(NCS )=0.000 E(NOE )=108.261 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4470.165 E(kin)=9526.546 temperature=429.164 | | Etotal =-13996.711 grad(E)=33.085 E(BOND)=3159.418 E(ANGL)=2884.768 | | E(DIHE)=4135.045 E(IMPR)=541.752 E(VDW )=339.254 E(ELEC)=-25191.762 | | E(HARM)=0.000 E(CDIH)=21.367 E(NCS )=0.000 E(NOE )=113.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.973 E(kin)=72.271 temperature=3.256 | | Etotal =225.402 grad(E)=0.452 E(BOND)=62.126 E(ANGL)=70.429 | | E(DIHE)=15.454 E(IMPR)=32.451 E(VDW )=23.185 E(ELEC)=158.614 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=8.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 966019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4889.920 E(kin)=9360.735 temperature=421.694 | | Etotal =-14250.655 grad(E)=32.781 E(BOND)=3221.596 E(ANGL)=2828.400 | | E(DIHE)=4132.598 E(IMPR)=475.399 E(VDW )=460.450 E(ELEC)=-25510.019 | | E(HARM)=0.000 E(CDIH)=18.489 E(NCS )=0.000 E(NOE )=122.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4862.201 E(kin)=9443.664 temperature=425.430 | | Etotal =-14305.865 grad(E)=32.724 E(BOND)=3109.407 E(ANGL)=2811.677 | | E(DIHE)=4142.238 E(IMPR)=487.521 E(VDW )=399.605 E(ELEC)=-25387.675 | | E(HARM)=0.000 E(CDIH)=23.541 E(NCS )=0.000 E(NOE )=107.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.666 E(kin)=54.673 temperature=2.463 | | Etotal =63.466 grad(E)=0.375 E(BOND)=49.755 E(ANGL)=55.808 | | E(DIHE)=10.930 E(IMPR)=20.951 E(VDW )=31.385 E(ELEC)=59.941 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=9.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4666.183 E(kin)=9485.105 temperature=427.297 | | Etotal =-14151.288 grad(E)=32.905 E(BOND)=3134.413 E(ANGL)=2848.223 | | E(DIHE)=4138.641 E(IMPR)=514.636 E(VDW )=369.429 E(ELEC)=-25289.719 | | E(HARM)=0.000 E(CDIH)=22.454 E(NCS )=0.000 E(NOE )=110.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=258.975 E(kin)=76.312 temperature=3.438 | | Etotal =226.519 grad(E)=0.453 E(BOND)=61.586 E(ANGL)=73.300 | | E(DIHE)=13.859 E(IMPR)=38.487 E(VDW )=40.888 E(ELEC)=154.826 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=9.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4932.802 E(kin)=9521.340 temperature=428.929 | | Etotal =-14454.142 grad(E)=32.467 E(BOND)=3191.889 E(ANGL)=2714.412 | | E(DIHE)=4167.140 E(IMPR)=458.005 E(VDW )=416.919 E(ELEC)=-25551.619 | | E(HARM)=0.000 E(CDIH)=24.690 E(NCS )=0.000 E(NOE )=124.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4836.564 E(kin)=9442.820 temperature=425.392 | | Etotal =-14279.384 grad(E)=32.712 E(BOND)=3112.529 E(ANGL)=2809.441 | | E(DIHE)=4147.339 E(IMPR)=476.522 E(VDW )=447.836 E(ELEC)=-25406.312 | | E(HARM)=0.000 E(CDIH)=21.641 E(NCS )=0.000 E(NOE )=111.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.441 E(kin)=53.474 temperature=2.409 | | Etotal =69.443 grad(E)=0.243 E(BOND)=53.458 E(ANGL)=50.965 | | E(DIHE)=16.118 E(IMPR)=13.884 E(VDW )=25.925 E(ELEC)=81.989 | | E(HARM)=0.000 E(CDIH)=5.475 E(NCS )=0.000 E(NOE )=8.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4722.976 E(kin)=9471.010 temperature=426.662 | | Etotal =-14193.987 grad(E)=32.840 E(BOND)=3127.118 E(ANGL)=2835.295 | | E(DIHE)=4141.541 E(IMPR)=501.932 E(VDW )=395.565 E(ELEC)=-25328.583 | | E(HARM)=0.000 E(CDIH)=22.183 E(NCS )=0.000 E(NOE )=110.963 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=226.919 E(kin)=72.338 temperature=3.259 | | Etotal =198.648 grad(E)=0.406 E(BOND)=59.896 E(ANGL)=69.152 | | E(DIHE)=15.214 E(IMPR)=37.075 E(VDW )=52.007 E(ELEC)=145.748 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=9.367 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 968309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4883.349 E(kin)=9408.728 temperature=423.856 | | Etotal =-14292.077 grad(E)=32.576 E(BOND)=3114.895 E(ANGL)=2781.754 | | E(DIHE)=4168.712 E(IMPR)=503.223 E(VDW )=451.077 E(ELEC)=-25448.344 | | E(HARM)=0.000 E(CDIH)=20.204 E(NCS )=0.000 E(NOE )=116.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4977.065 E(kin)=9424.637 temperature=424.573 | | Etotal =-14401.702 grad(E)=32.593 E(BOND)=3097.900 E(ANGL)=2782.825 | | E(DIHE)=4164.155 E(IMPR)=483.033 E(VDW )=416.659 E(ELEC)=-25476.308 | | E(HARM)=0.000 E(CDIH)=19.539 E(NCS )=0.000 E(NOE )=110.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.107 E(kin)=51.236 temperature=2.308 | | Etotal =72.248 grad(E)=0.276 E(BOND)=59.443 E(ANGL)=41.565 | | E(DIHE)=5.819 E(IMPR)=14.951 E(VDW )=16.565 E(ELEC)=50.214 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=9.886 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4786.498 E(kin)=9459.417 temperature=426.140 | | Etotal =-14245.916 grad(E)=32.779 E(BOND)=3119.814 E(ANGL)=2822.178 | | E(DIHE)=4147.194 E(IMPR)=497.207 E(VDW )=400.838 E(ELEC)=-25365.514 | | E(HARM)=0.000 E(CDIH)=21.522 E(NCS )=0.000 E(NOE )=110.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.026 E(kin)=70.598 temperature=3.180 | | Etotal =197.460 grad(E)=0.392 E(BOND)=61.107 E(ANGL)=67.340 | | E(DIHE)=16.672 E(IMPR)=33.967 E(VDW )=46.697 E(ELEC)=143.715 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=9.501 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : 0.04426 -0.02057 0.01681 ang. mom. [amu A/ps] : 167442.77419-242691.92036-262340.39484 kin. ener. [Kcal/mol] : 1.18582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-5220.826 E(kin)=8854.240 temperature=398.877 | | Etotal =-14075.066 grad(E)=32.304 E(BOND)=3052.793 E(ANGL)=2859.578 | | E(DIHE)=4168.712 E(IMPR)=704.512 E(VDW )=451.077 E(ELEC)=-25448.344 | | E(HARM)=0.000 E(CDIH)=20.204 E(NCS )=0.000 E(NOE )=116.402 | | 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 969988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5980.280 E(kin)=8899.265 temperature=400.905 | | Etotal =-14879.545 grad(E)=31.605 E(BOND)=2937.563 E(ANGL)=2651.029 | | E(DIHE)=4183.725 E(IMPR)=512.716 E(VDW )=455.590 E(ELEC)=-25744.863 | | E(HARM)=0.000 E(CDIH)=19.753 E(NCS )=0.000 E(NOE )=104.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5634.692 E(kin)=8973.877 temperature=404.267 | | Etotal =-14608.570 grad(E)=31.883 E(BOND)=3009.362 E(ANGL)=2674.848 | | E(DIHE)=4177.089 E(IMPR)=547.996 E(VDW )=449.975 E(ELEC)=-25591.023 | | E(HARM)=0.000 E(CDIH)=18.159 E(NCS )=0.000 E(NOE )=105.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=242.230 E(kin)=53.705 temperature=2.419 | | Etotal =228.588 grad(E)=0.260 E(BOND)=55.502 E(ANGL)=72.413 | | E(DIHE)=12.929 E(IMPR)=42.422 E(VDW )=31.191 E(ELEC)=84.675 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=12.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5995.133 E(kin)=8949.420 temperature=403.165 | | Etotal =-14944.553 grad(E)=31.402 E(BOND)=2978.973 E(ANGL)=2643.089 | | E(DIHE)=4150.911 E(IMPR)=464.695 E(VDW )=529.959 E(ELEC)=-25827.385 | | E(HARM)=0.000 E(CDIH)=11.786 E(NCS )=0.000 E(NOE )=103.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5979.078 E(kin)=8881.323 temperature=400.097 | | Etotal =-14860.401 grad(E)=31.604 E(BOND)=2971.050 E(ANGL)=2638.515 | | E(DIHE)=4159.438 E(IMPR)=516.134 E(VDW )=479.041 E(ELEC)=-25747.339 | | E(HARM)=0.000 E(CDIH)=17.145 E(NCS )=0.000 E(NOE )=105.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.148 E(kin)=44.905 temperature=2.023 | | Etotal =46.071 grad(E)=0.201 E(BOND)=31.516 E(ANGL)=45.111 | | E(DIHE)=21.667 E(IMPR)=16.067 E(VDW )=48.694 E(ELEC)=43.911 | | E(HARM)=0.000 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5806.885 E(kin)=8927.600 temperature=402.182 | | Etotal =-14734.485 grad(E)=31.744 E(BOND)=2990.206 E(ANGL)=2656.681 | | E(DIHE)=4168.264 E(IMPR)=532.065 E(VDW )=464.508 E(ELEC)=-25669.181 | | E(HARM)=0.000 E(CDIH)=17.652 E(NCS )=0.000 E(NOE )=105.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=243.110 E(kin)=67.764 temperature=3.053 | | Etotal =207.466 grad(E)=0.271 E(BOND)=49.029 E(ANGL)=63.003 | | E(DIHE)=19.905 E(IMPR)=35.814 E(VDW )=43.396 E(ELEC)=103.236 | | E(HARM)=0.000 E(CDIH)=4.622 E(NCS )=0.000 E(NOE )=9.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6081.270 E(kin)=8958.579 temperature=403.577 | | Etotal =-15039.850 grad(E)=30.951 E(BOND)=2916.638 E(ANGL)=2666.222 | | E(DIHE)=4143.710 E(IMPR)=475.606 E(VDW )=508.680 E(ELEC)=-25892.396 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=128.063 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6025.581 E(kin)=8888.982 temperature=400.442 | | Etotal =-14914.562 grad(E)=31.530 E(BOND)=2964.365 E(ANGL)=2655.943 | | E(DIHE)=4140.963 E(IMPR)=494.281 E(VDW )=486.497 E(ELEC)=-25788.145 | | E(HARM)=0.000 E(CDIH)=21.049 E(NCS )=0.000 E(NOE )=110.485 | | 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)=36.180 E(kin)=45.505 temperature=2.050 | | Etotal =59.841 grad(E)=0.244 E(BOND)=32.809 E(ANGL)=42.317 | | E(DIHE)=6.459 E(IMPR)=19.830 E(VDW )=39.291 E(ELEC)=61.771 | | E(HARM)=0.000 E(CDIH)=6.528 E(NCS )=0.000 E(NOE )=7.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5879.784 E(kin)=8914.727 temperature=401.602 | | Etotal =-14794.511 grad(E)=31.673 E(BOND)=2981.592 E(ANGL)=2656.435 | | E(DIHE)=4159.163 E(IMPR)=519.470 E(VDW )=471.838 E(ELEC)=-25708.836 | | E(HARM)=0.000 E(CDIH)=18.784 E(NCS )=0.000 E(NOE )=107.042 | | 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 150 steps ----------------------- | E(kin)+E(total)=224.648 E(kin)=63.898 temperature=2.879 | | Etotal =192.600 grad(E)=0.281 E(BOND)=45.932 E(ANGL)=56.950 | | E(DIHE)=21.063 E(IMPR)=36.103 E(VDW )=43.330 E(ELEC)=107.340 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=9.459 | | 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 975230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6239.575 E(kin)=8960.996 temperature=403.686 | | Etotal =-15200.571 grad(E)=30.953 E(BOND)=2909.245 E(ANGL)=2557.419 | | E(DIHE)=4149.079 E(IMPR)=506.393 E(VDW )=557.818 E(ELEC)=-26001.832 | | E(HARM)=0.000 E(CDIH)=21.940 E(NCS )=0.000 E(NOE )=99.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6147.875 E(kin)=8899.354 temperature=400.909 | | Etotal =-15047.229 grad(E)=31.383 E(BOND)=2947.264 E(ANGL)=2631.746 | | E(DIHE)=4133.594 E(IMPR)=496.834 E(VDW )=517.402 E(ELEC)=-25903.812 | | E(HARM)=0.000 E(CDIH)=18.892 E(NCS )=0.000 E(NOE )=110.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.667 E(kin)=58.668 temperature=2.643 | | Etotal =86.546 grad(E)=0.360 E(BOND)=35.131 E(ANGL)=44.231 | | E(DIHE)=15.050 E(IMPR)=16.259 E(VDW )=25.717 E(ELEC)=58.436 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=10.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5946.806 E(kin)=8910.884 temperature=401.429 | | Etotal =-14857.691 grad(E)=31.600 E(BOND)=2973.010 E(ANGL)=2650.263 | | E(DIHE)=4152.771 E(IMPR)=513.811 E(VDW )=483.229 E(ELEC)=-25757.580 | | E(HARM)=0.000 E(CDIH)=18.811 E(NCS )=0.000 E(NOE )=107.994 | | 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 200 steps ----------------------- | E(kin)+E(total)=228.444 E(kin)=62.984 temperature=2.837 | | Etotal =204.129 grad(E)=0.327 E(BOND)=45.954 E(ANGL)=55.098 | | E(DIHE)=22.626 E(IMPR)=33.760 E(VDW )=44.303 E(ELEC)=128.930 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=9.964 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : -0.00303 -0.03229 0.02728 ang. mom. [amu A/ps] : -59827.87935-146514.87184-260790.25991 kin. ener. [Kcal/mol] : 0.79928 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-6593.335 E(kin)=8383.980 temperature=377.692 | | Etotal =-14977.316 grad(E)=30.799 E(BOND)=2853.325 E(ANGL)=2634.037 | | E(DIHE)=4149.079 E(IMPR)=708.951 E(VDW )=557.818 E(ELEC)=-26001.832 | | E(HARM)=0.000 E(CDIH)=21.940 E(NCS )=0.000 E(NOE )=99.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7248.249 E(kin)=8304.229 temperature=374.099 | | Etotal =-15552.478 grad(E)=30.446 E(BOND)=2854.834 E(ANGL)=2483.956 | | E(DIHE)=4144.179 E(IMPR)=521.051 E(VDW )=503.966 E(ELEC)=-26191.653 | | E(HARM)=0.000 E(CDIH)=14.900 E(NCS )=0.000 E(NOE )=116.289 | | 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)=-6993.048 E(kin)=8402.659 temperature=378.534 | | Etotal =-15395.707 grad(E)=30.637 E(BOND)=2835.204 E(ANGL)=2516.705 | | E(DIHE)=4150.088 E(IMPR)=549.213 E(VDW )=499.647 E(ELEC)=-26078.976 | | E(HARM)=0.000 E(CDIH)=18.256 E(NCS )=0.000 E(NOE )=114.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.183 E(kin)=61.220 temperature=2.758 | | Etotal =186.014 grad(E)=0.300 E(BOND)=38.927 E(ANGL)=56.489 | | E(DIHE)=6.632 E(IMPR)=42.845 E(VDW )=30.298 E(ELEC)=89.781 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=6.977 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 979623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7303.254 E(kin)=8345.564 temperature=375.962 | | Etotal =-15648.818 grad(E)=30.422 E(BOND)=2813.248 E(ANGL)=2456.986 | | E(DIHE)=4135.375 E(IMPR)=501.543 E(VDW )=659.011 E(ELEC)=-26345.920 | | E(HARM)=0.000 E(CDIH)=16.159 E(NCS )=0.000 E(NOE )=114.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7285.819 E(kin)=8332.474 temperature=375.372 | | Etotal =-15618.293 grad(E)=30.379 E(BOND)=2806.454 E(ANGL)=2464.676 | | E(DIHE)=4138.638 E(IMPR)=493.218 E(VDW )=587.048 E(ELEC)=-26235.670 | | E(HARM)=0.000 E(CDIH)=16.816 E(NCS )=0.000 E(NOE )=110.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.361 E(kin)=33.037 temperature=1.488 | | Etotal =38.352 grad(E)=0.242 E(BOND)=38.489 E(ANGL)=40.782 | | E(DIHE)=9.034 E(IMPR)=12.418 E(VDW )=30.051 E(ELEC)=44.953 | | E(HARM)=0.000 E(CDIH)=3.745 E(NCS )=0.000 E(NOE )=8.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7139.433 E(kin)=8367.567 temperature=376.953 | | Etotal =-15507.000 grad(E)=30.508 E(BOND)=2820.829 E(ANGL)=2490.690 | | E(DIHE)=4144.363 E(IMPR)=521.216 E(VDW )=543.348 E(ELEC)=-26157.323 | | E(HARM)=0.000 E(CDIH)=17.536 E(NCS )=0.000 E(NOE )=112.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=210.213 E(kin)=60.425 temperature=2.722 | | Etotal =174.420 grad(E)=0.302 E(BOND)=41.292 E(ANGL)=55.712 | | E(DIHE)=9.776 E(IMPR)=42.176 E(VDW )=53.106 E(ELEC)=105.731 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=8.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 980980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7315.456 E(kin)=8268.234 temperature=372.478 | | Etotal =-15583.690 grad(E)=30.710 E(BOND)=2841.599 E(ANGL)=2457.889 | | E(DIHE)=4154.302 E(IMPR)=504.173 E(VDW )=623.286 E(ELEC)=-26279.967 | | E(HARM)=0.000 E(CDIH)=15.914 E(NCS )=0.000 E(NOE )=99.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7337.726 E(kin)=8325.602 temperature=375.062 | | Etotal =-15663.328 grad(E)=30.326 E(BOND)=2805.550 E(ANGL)=2474.571 | | E(DIHE)=4151.542 E(IMPR)=499.428 E(VDW )=598.073 E(ELEC)=-26313.719 | | E(HARM)=0.000 E(CDIH)=14.520 E(NCS )=0.000 E(NOE )=106.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.636 E(kin)=43.421 temperature=1.956 | | Etotal =46.106 grad(E)=0.260 E(BOND)=41.849 E(ANGL)=49.933 | | E(DIHE)=11.679 E(IMPR)=9.786 E(VDW )=54.468 E(ELEC)=75.285 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=4.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7205.531 E(kin)=8353.578 temperature=376.323 | | Etotal =-15559.109 grad(E)=30.447 E(BOND)=2815.736 E(ANGL)=2485.317 | | E(DIHE)=4146.756 E(IMPR)=513.953 E(VDW )=561.589 E(ELEC)=-26209.455 | | E(HARM)=0.000 E(CDIH)=16.531 E(NCS )=0.000 E(NOE )=110.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.678 E(kin)=58.770 temperature=2.648 | | Etotal =162.545 grad(E)=0.301 E(BOND)=42.099 E(ANGL)=54.388 | | E(DIHE)=10.983 E(IMPR)=36.377 E(VDW )=59.453 E(ELEC)=121.562 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=7.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 982634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7451.186 E(kin)=8293.278 temperature=373.606 | | Etotal =-15744.464 grad(E)=30.578 E(BOND)=2854.146 E(ANGL)=2520.308 | | E(DIHE)=4152.562 E(IMPR)=520.063 E(VDW )=700.635 E(ELEC)=-26609.502 | | E(HARM)=0.000 E(CDIH)=21.830 E(NCS )=0.000 E(NOE )=95.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7374.320 E(kin)=8341.757 temperature=375.790 | | Etotal =-15716.077 grad(E)=30.275 E(BOND)=2808.696 E(ANGL)=2455.180 | | E(DIHE)=4164.135 E(IMPR)=506.678 E(VDW )=692.704 E(ELEC)=-26451.874 | | E(HARM)=0.000 E(CDIH)=15.984 E(NCS )=0.000 E(NOE )=92.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.925 E(kin)=43.359 temperature=1.953 | | Etotal =57.533 grad(E)=0.215 E(BOND)=33.651 E(ANGL)=45.221 | | E(DIHE)=11.341 E(IMPR)=17.801 E(VDW )=21.664 E(ELEC)=74.876 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=11.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7247.728 E(kin)=8350.623 temperature=376.189 | | Etotal =-15598.351 grad(E)=30.404 E(BOND)=2813.976 E(ANGL)=2477.783 | | E(DIHE)=4151.101 E(IMPR)=512.134 E(VDW )=594.368 E(ELEC)=-26270.060 | | E(HARM)=0.000 E(CDIH)=16.394 E(NCS )=0.000 E(NOE )=105.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.423 E(kin)=55.557 temperature=2.503 | | Etotal =158.943 grad(E)=0.292 E(BOND)=40.270 E(ANGL)=53.852 | | E(DIHE)=13.389 E(IMPR)=32.888 E(VDW )=77.406 E(ELEC)=153.308 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=11.675 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : 0.01112 0.00237 0.01416 ang. mom. [amu A/ps] : 385997.95971 446442.88709 20318.92920 kin. ener. [Kcal/mol] : 0.14671 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-7877.408 E(kin)=7638.308 temperature=344.100 | | Etotal =-15515.717 grad(E)=30.529 E(BOND)=2799.399 E(ANGL)=2595.777 | | E(DIHE)=4152.562 E(IMPR)=728.089 E(VDW )=700.635 E(ELEC)=-26609.502 | | E(HARM)=0.000 E(CDIH)=21.830 E(NCS )=0.000 E(NOE )=95.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 983682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8297.311 E(kin)=7776.498 temperature=350.326 | | Etotal =-16073.809 grad(E)=29.933 E(BOND)=2717.818 E(ANGL)=2408.448 | | E(DIHE)=4169.616 E(IMPR)=480.912 E(VDW )=646.911 E(ELEC)=-26623.929 | | E(HARM)=0.000 E(CDIH)=18.763 E(NCS )=0.000 E(NOE )=107.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8151.604 E(kin)=7823.501 temperature=352.443 | | Etotal =-15975.105 grad(E)=29.951 E(BOND)=2747.376 E(ANGL)=2390.930 | | E(DIHE)=4163.455 E(IMPR)=538.586 E(VDW )=671.630 E(ELEC)=-26610.952 | | E(HARM)=0.000 E(CDIH)=17.456 E(NCS )=0.000 E(NOE )=106.413 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.564 E(kin)=65.177 temperature=2.936 | | Etotal =132.594 grad(E)=0.260 E(BOND)=40.132 E(ANGL)=56.210 | | E(DIHE)=10.512 E(IMPR)=53.261 E(VDW )=18.474 E(ELEC)=34.831 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=7.011 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 984540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984080 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8586.936 E(kin)=7831.382 temperature=352.798 | | Etotal =-16418.318 grad(E)=29.313 E(BOND)=2696.422 E(ANGL)=2309.659 | | E(DIHE)=4169.391 E(IMPR)=489.759 E(VDW )=689.328 E(ELEC)=-26884.637 | | E(HARM)=0.000 E(CDIH)=13.629 E(NCS )=0.000 E(NOE )=98.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8422.194 E(kin)=7805.981 temperature=351.654 | | Etotal =-16228.176 grad(E)=29.644 E(BOND)=2719.517 E(ANGL)=2357.980 | | E(DIHE)=4173.172 E(IMPR)=486.294 E(VDW )=655.598 E(ELEC)=-26746.842 | | E(HARM)=0.000 E(CDIH)=14.337 E(NCS )=0.000 E(NOE )=111.767 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.265 E(kin)=66.570 temperature=2.999 | | Etotal =114.073 grad(E)=0.391 E(BOND)=48.265 E(ANGL)=44.218 | | E(DIHE)=11.977 E(IMPR)=15.357 E(VDW )=31.362 E(ELEC)=115.564 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=12.499 | | 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)=-8286.899 E(kin)=7814.741 temperature=352.048 | | Etotal =-16101.641 grad(E)=29.798 E(BOND)=2733.447 E(ANGL)=2374.455 | | E(DIHE)=4168.313 E(IMPR)=512.440 E(VDW )=663.614 E(ELEC)=-26678.897 | | E(HARM)=0.000 E(CDIH)=15.897 E(NCS )=0.000 E(NOE )=109.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.181 E(kin)=66.457 temperature=2.994 | | Etotal =176.941 grad(E)=0.366 E(BOND)=46.519 E(ANGL)=53.187 | | E(DIHE)=12.271 E(IMPR)=47.116 E(VDW )=26.957 E(ELEC)=109.090 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=10.481 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 984134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8857.782 E(kin)=7863.775 temperature=354.257 | | Etotal =-16721.557 grad(E)=29.010 E(BOND)=2630.951 E(ANGL)=2283.719 | | E(DIHE)=4155.466 E(IMPR)=466.770 E(VDW )=572.082 E(ELEC)=-26974.727 | | E(HARM)=0.000 E(CDIH)=15.614 E(NCS )=0.000 E(NOE )=128.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8735.906 E(kin)=7803.118 temperature=351.525 | | Etotal =-16539.024 grad(E)=29.348 E(BOND)=2675.440 E(ANGL)=2286.720 | | E(DIHE)=4163.070 E(IMPR)=482.716 E(VDW )=584.049 E(ELEC)=-26855.861 | | E(HARM)=0.000 E(CDIH)=16.038 E(NCS )=0.000 E(NOE )=108.803 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.575 E(kin)=49.774 temperature=2.242 | | Etotal =79.723 grad(E)=0.275 E(BOND)=41.199 E(ANGL)=38.579 | | E(DIHE)=10.325 E(IMPR)=11.348 E(VDW )=46.170 E(ELEC)=51.020 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=10.561 | | 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)=-8436.568 E(kin)=7810.867 temperature=351.874 | | Etotal =-16247.435 grad(E)=29.648 E(BOND)=2714.111 E(ANGL)=2345.210 | | E(DIHE)=4166.566 E(IMPR)=502.532 E(VDW )=637.092 E(ELEC)=-26737.885 | | E(HARM)=0.000 E(CDIH)=15.944 E(NCS )=0.000 E(NOE )=108.994 | | 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 150 steps ----------------------- | E(kin)+E(total)=261.544 E(kin)=61.646 temperature=2.777 | | Etotal =255.935 grad(E)=0.399 E(BOND)=52.499 E(ANGL)=63.973 | | E(DIHE)=11.918 E(IMPR)=41.463 E(VDW )=51.008 E(ELEC)=125.541 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=10.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 985043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8799.567 E(kin)=7797.939 temperature=351.291 | | Etotal =-16597.506 grad(E)=29.170 E(BOND)=2651.119 E(ANGL)=2328.167 | | E(DIHE)=4167.263 E(IMPR)=494.257 E(VDW )=698.688 E(ELEC)=-27059.188 | | E(HARM)=0.000 E(CDIH)=18.804 E(NCS )=0.000 E(NOE )=103.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8856.264 E(kin)=7760.582 temperature=349.609 | | Etotal =-16616.846 grad(E)=29.220 E(BOND)=2664.708 E(ANGL)=2313.407 | | E(DIHE)=4158.655 E(IMPR)=492.112 E(VDW )=664.467 E(ELEC)=-27041.880 | | E(HARM)=0.000 E(CDIH)=16.229 E(NCS )=0.000 E(NOE )=115.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.640 E(kin)=40.025 temperature=1.803 | | Etotal =53.475 grad(E)=0.262 E(BOND)=43.371 E(ANGL)=41.259 | | E(DIHE)=7.738 E(IMPR)=17.174 E(VDW )=44.601 E(ELEC)=43.200 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=7.337 | | 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)=-8541.492 E(kin)=7798.296 temperature=351.308 | | Etotal =-16339.788 grad(E)=29.541 E(BOND)=2701.760 E(ANGL)=2337.259 | | E(DIHE)=4164.588 E(IMPR)=499.927 E(VDW )=643.936 E(ELEC)=-26813.884 | | E(HARM)=0.000 E(CDIH)=16.015 E(NCS )=0.000 E(NOE )=110.610 | | 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 200 steps ----------------------- | E(kin)+E(total)=290.802 E(kin)=61.031 temperature=2.749 | | Etotal =274.643 grad(E)=0.414 E(BOND)=54.727 E(ANGL)=60.701 | | E(DIHE)=11.542 E(IMPR)=37.195 E(VDW )=50.884 E(ELEC)=172.088 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=10.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : 0.00551 0.01848 0.01124 ang. mom. [amu A/ps] :-195314.86523-225904.42545 253547.13235 kin. ener. [Kcal/mol] : 0.22169 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-9048.240 E(kin)=7331.085 temperature=330.260 | | Etotal =-16379.325 grad(E)=29.197 E(BOND)=2600.396 E(ANGL)=2399.368 | | E(DIHE)=4167.263 E(IMPR)=691.959 E(VDW )=698.688 E(ELEC)=-27059.188 | | E(HARM)=0.000 E(CDIH)=18.804 E(NCS )=0.000 E(NOE )=103.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 987193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9877.370 E(kin)=7283.085 temperature=328.098 | | Etotal =-17160.455 grad(E)=27.858 E(BOND)=2469.235 E(ANGL)=2140.135 | | E(DIHE)=4163.968 E(IMPR)=491.675 E(VDW )=677.224 E(ELEC)=-27236.678 | | E(HARM)=0.000 E(CDIH)=9.229 E(NCS )=0.000 E(NOE )=124.757 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9564.699 E(kin)=7314.677 temperature=329.521 | | Etotal =-16879.376 grad(E)=28.387 E(BOND)=2571.814 E(ANGL)=2221.200 | | E(DIHE)=4175.012 E(IMPR)=515.406 E(VDW )=635.633 E(ELEC)=-27125.862 | | E(HARM)=0.000 E(CDIH)=13.327 E(NCS )=0.000 E(NOE )=114.094 | | 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)=242.077 E(kin)=59.259 temperature=2.670 | | Etotal =203.722 grad(E)=0.348 E(BOND)=55.072 E(ANGL)=54.014 | | E(DIHE)=5.691 E(IMPR)=54.379 E(VDW )=33.692 E(ELEC)=80.741 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=9.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 988098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9938.659 E(kin)=7258.363 temperature=326.984 | | Etotal =-17197.022 grad(E)=27.881 E(BOND)=2463.645 E(ANGL)=2145.874 | | E(DIHE)=4142.534 E(IMPR)=491.154 E(VDW )=689.662 E(ELEC)=-27232.164 | | E(HARM)=0.000 E(CDIH)=9.061 E(NCS )=0.000 E(NOE )=93.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9864.715 E(kin)=7221.182 temperature=325.309 | | Etotal =-17085.898 grad(E)=28.096 E(BOND)=2540.245 E(ANGL)=2149.848 | | E(DIHE)=4169.298 E(IMPR)=470.965 E(VDW )=691.142 E(ELEC)=-27235.081 | | E(HARM)=0.000 E(CDIH)=14.647 E(NCS )=0.000 E(NOE )=113.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.916 E(kin)=35.355 temperature=1.593 | | Etotal =48.765 grad(E)=0.122 E(BOND)=47.486 E(ANGL)=34.668 | | E(DIHE)=7.806 E(IMPR)=18.922 E(VDW )=10.246 E(ELEC)=44.131 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=9.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9714.707 E(kin)=7267.930 temperature=327.415 | | Etotal =-16982.637 grad(E)=28.241 E(BOND)=2556.029 E(ANGL)=2185.524 | | E(DIHE)=4172.155 E(IMPR)=493.186 E(VDW )=663.387 E(ELEC)=-27180.471 | | E(HARM)=0.000 E(CDIH)=13.987 E(NCS )=0.000 E(NOE )=113.566 | | 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)=228.340 E(kin)=67.573 temperature=3.044 | | Etotal =180.563 grad(E)=0.298 E(BOND)=53.787 E(ANGL)=57.727 | | E(DIHE)=7.404 E(IMPR)=46.382 E(VDW )=37.288 E(ELEC)=84.944 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=9.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 991362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9979.738 E(kin)=7208.531 temperature=324.739 | | Etotal =-17188.269 grad(E)=28.023 E(BOND)=2509.843 E(ANGL)=2154.978 | | E(DIHE)=4158.608 E(IMPR)=469.332 E(VDW )=761.918 E(ELEC)=-27364.463 | | E(HARM)=0.000 E(CDIH)=9.855 E(NCS )=0.000 E(NOE )=111.660 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9997.279 E(kin)=7218.591 temperature=325.192 | | Etotal =-17215.869 grad(E)=27.965 E(BOND)=2521.329 E(ANGL)=2139.062 | | E(DIHE)=4162.876 E(IMPR)=462.336 E(VDW )=730.264 E(ELEC)=-27356.408 | | E(HARM)=0.000 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=112.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.919 E(kin)=44.405 temperature=2.000 | | Etotal =46.773 grad(E)=0.133 E(BOND)=31.595 E(ANGL)=33.964 | | E(DIHE)=10.338 E(IMPR)=22.866 E(VDW )=37.352 E(ELEC)=60.392 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=7.217 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9808.898 E(kin)=7251.483 temperature=326.674 | | Etotal =-17060.381 grad(E)=28.149 E(BOND)=2544.463 E(ANGL)=2170.037 | | E(DIHE)=4169.062 E(IMPR)=482.902 E(VDW )=685.680 E(ELEC)=-27239.117 | | E(HARM)=0.000 E(CDIH)=13.428 E(NCS )=0.000 E(NOE )=113.165 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.830 E(kin)=65.133 temperature=2.934 | | Etotal =185.884 grad(E)=0.287 E(BOND)=50.290 E(ANGL)=55.551 | | E(DIHE)=9.555 E(IMPR)=42.661 E(VDW )=48.845 E(ELEC)=113.599 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=9.027 | | 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 995475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10146.404 E(kin)=7236.620 temperature=326.004 | | Etotal =-17383.024 grad(E)=27.775 E(BOND)=2479.981 E(ANGL)=2165.330 | | E(DIHE)=4132.583 E(IMPR)=472.176 E(VDW )=859.070 E(ELEC)=-27626.948 | | E(HARM)=0.000 E(CDIH)=13.546 E(NCS )=0.000 E(NOE )=121.238 | | 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)=-10046.607 E(kin)=7235.389 temperature=325.949 | | Etotal =-17281.995 grad(E)=27.929 E(BOND)=2524.922 E(ANGL)=2165.033 | | E(DIHE)=4137.756 E(IMPR)=472.036 E(VDW )=800.637 E(ELEC)=-27500.600 | | E(HARM)=0.000 E(CDIH)=15.039 E(NCS )=0.000 E(NOE )=103.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.202 E(kin)=29.348 temperature=1.322 | | Etotal =70.806 grad(E)=0.105 E(BOND)=36.030 E(ANGL)=32.821 | | E(DIHE)=11.305 E(IMPR)=10.217 E(VDW )=34.371 E(ELEC)=93.932 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=10.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9868.325 E(kin)=7247.460 temperature=326.493 | | Etotal =-17115.785 grad(E)=28.094 E(BOND)=2539.577 E(ANGL)=2168.786 | | E(DIHE)=4161.235 E(IMPR)=480.186 E(VDW )=714.419 E(ELEC)=-27304.488 | | E(HARM)=0.000 E(CDIH)=13.830 E(NCS )=0.000 E(NOE )=110.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.158 E(kin)=58.700 temperature=2.644 | | Etotal =190.727 grad(E)=0.271 E(BOND)=47.884 E(ANGL)=50.876 | | E(DIHE)=16.858 E(IMPR)=37.593 E(VDW )=67.547 E(ELEC)=157.176 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=10.361 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : -0.00918 -0.00668 -0.01683 ang. mom. [amu A/ps] : 159265.17940 87123.92640 -68236.01682 kin. ener. [Kcal/mol] : 0.18330 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-10554.634 E(kin)=6618.792 temperature=298.172 | | Etotal =-17173.426 grad(E)=27.983 E(BOND)=2433.896 E(ANGL)=2235.198 | | E(DIHE)=4132.583 E(IMPR)=657.991 E(VDW )=859.070 E(ELEC)=-27626.948 | | E(HARM)=0.000 E(CDIH)=13.546 E(NCS )=0.000 E(NOE )=121.238 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 997549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11104.146 E(kin)=6612.840 temperature=297.904 | | Etotal =-17716.986 grad(E)=27.681 E(BOND)=2478.695 E(ANGL)=2086.632 | | E(DIHE)=4150.027 E(IMPR)=436.915 E(VDW )=811.048 E(ELEC)=-27779.238 | | E(HARM)=0.000 E(CDIH)=7.510 E(NCS )=0.000 E(NOE )=91.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10894.177 E(kin)=6727.290 temperature=303.060 | | Etotal =-17621.467 grad(E)=27.535 E(BOND)=2472.635 E(ANGL)=2069.809 | | E(DIHE)=4141.843 E(IMPR)=482.842 E(VDW )=820.424 E(ELEC)=-27724.238 | | E(HARM)=0.000 E(CDIH)=14.018 E(NCS )=0.000 E(NOE )=101.200 | | 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 50 steps ----------------------- | E(kin)+E(total)=173.315 E(kin)=54.501 temperature=2.455 | | Etotal =148.104 grad(E)=0.300 E(BOND)=49.149 E(ANGL)=49.266 | | E(DIHE)=9.689 E(IMPR)=41.649 E(VDW )=27.021 E(ELEC)=44.131 | | E(HARM)=0.000 E(CDIH)=3.728 E(NCS )=0.000 E(NOE )=10.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 997478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11315.346 E(kin)=6724.152 temperature=302.918 | | Etotal =-18039.497 grad(E)=27.126 E(BOND)=2411.090 E(ANGL)=2010.840 | | E(DIHE)=4152.717 E(IMPR)=415.877 E(VDW )=829.228 E(ELEC)=-27962.491 | | E(HARM)=0.000 E(CDIH)=6.692 E(NCS )=0.000 E(NOE )=96.550 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11191.652 E(kin)=6688.164 temperature=301.297 | | Etotal =-17879.816 grad(E)=27.169 E(BOND)=2433.607 E(ANGL)=2018.568 | | E(DIHE)=4151.863 E(IMPR)=430.359 E(VDW )=826.661 E(ELEC)=-27863.057 | | E(HARM)=0.000 E(CDIH)=10.893 E(NCS )=0.000 E(NOE )=111.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.786 E(kin)=39.938 temperature=1.799 | | Etotal =78.783 grad(E)=0.231 E(BOND)=35.904 E(ANGL)=40.560 | | E(DIHE)=8.648 E(IMPR)=7.511 E(VDW )=23.465 E(ELEC)=61.882 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=11.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11042.914 E(kin)=6707.727 temperature=302.178 | | Etotal =-17750.642 grad(E)=27.352 E(BOND)=2453.121 E(ANGL)=2044.189 | | E(DIHE)=4146.853 E(IMPR)=456.601 E(VDW )=823.542 E(ELEC)=-27793.647 | | E(HARM)=0.000 E(CDIH)=12.455 E(NCS )=0.000 E(NOE )=106.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.007 E(kin)=51.628 temperature=2.326 | | Etotal =175.376 grad(E)=0.324 E(BOND)=47.256 E(ANGL)=51.890 | | E(DIHE)=10.461 E(IMPR)=39.801 E(VDW )=25.497 E(ELEC)=87.785 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=12.026 | | 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 998419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11297.972 E(kin)=6670.614 temperature=300.506 | | Etotal =-17968.586 grad(E)=27.196 E(BOND)=2424.746 E(ANGL)=1990.312 | | E(DIHE)=4160.710 E(IMPR)=431.142 E(VDW )=861.469 E(ELEC)=-27957.708 | | E(HARM)=0.000 E(CDIH)=9.168 E(NCS )=0.000 E(NOE )=111.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11344.280 E(kin)=6655.033 temperature=299.804 | | Etotal =-17999.313 grad(E)=27.037 E(BOND)=2431.634 E(ANGL)=2006.104 | | E(DIHE)=4142.914 E(IMPR)=429.413 E(VDW )=871.422 E(ELEC)=-28002.271 | | E(HARM)=0.000 E(CDIH)=11.566 E(NCS )=0.000 E(NOE )=109.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.028 E(kin)=37.820 temperature=1.704 | | Etotal =43.948 grad(E)=0.135 E(BOND)=33.877 E(ANGL)=26.997 | | E(DIHE)=7.039 E(IMPR)=12.408 E(VDW )=18.315 E(ELEC)=42.655 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=5.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11143.370 E(kin)=6690.163 temperature=301.387 | | Etotal =-17833.532 grad(E)=27.247 E(BOND)=2445.959 E(ANGL)=2031.494 | | E(DIHE)=4145.540 E(IMPR)=447.538 E(VDW )=839.502 E(ELEC)=-27863.189 | | E(HARM)=0.000 E(CDIH)=12.159 E(NCS )=0.000 E(NOE )=107.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=215.020 E(kin)=53.579 temperature=2.414 | | Etotal =186.789 grad(E)=0.313 E(BOND)=44.429 E(ANGL)=48.583 | | E(DIHE)=9.640 E(IMPR)=35.660 E(VDW )=32.475 E(ELEC)=124.161 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=10.402 | | 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 999760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11417.353 E(kin)=6678.053 temperature=300.841 | | Etotal =-18095.406 grad(E)=26.965 E(BOND)=2418.938 E(ANGL)=1934.181 | | E(DIHE)=4166.102 E(IMPR)=434.327 E(VDW )=969.325 E(ELEC)=-28138.968 | | E(HARM)=0.000 E(CDIH)=12.776 E(NCS )=0.000 E(NOE )=107.912 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11346.012 E(kin)=6674.529 temperature=300.683 | | Etotal =-18020.541 grad(E)=27.053 E(BOND)=2435.116 E(ANGL)=2007.744 | | E(DIHE)=4162.768 E(IMPR)=428.079 E(VDW )=923.393 E(ELEC)=-28098.189 | | E(HARM)=0.000 E(CDIH)=10.711 E(NCS )=0.000 E(NOE )=109.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.367 E(kin)=34.132 temperature=1.538 | | Etotal =54.305 grad(E)=0.132 E(BOND)=38.016 E(ANGL)=36.396 | | E(DIHE)=7.410 E(IMPR)=11.762 E(VDW )=45.948 E(ELEC)=87.362 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=5.152 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11194.030 E(kin)=6686.254 temperature=301.211 | | Etotal =-17880.285 grad(E)=27.198 E(BOND)=2443.248 E(ANGL)=2025.556 | | E(DIHE)=4149.847 E(IMPR)=442.673 E(VDW )=860.475 E(ELEC)=-27921.939 | | E(HARM)=0.000 E(CDIH)=11.797 E(NCS )=0.000 E(NOE )=108.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.790 E(kin)=49.901 temperature=2.248 | | Etotal =182.926 grad(E)=0.292 E(BOND)=43.172 E(ANGL)=46.980 | | E(DIHE)=11.793 E(IMPR)=32.547 E(VDW )=51.365 E(ELEC)=154.352 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=9.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : -0.00127 -0.01713 0.01604 ang. mom. [amu A/ps] : -97198.62881-141848.24816-289072.40808 kin. ener. [Kcal/mol] : 0.24579 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-11863.604 E(kin)=6075.622 temperature=273.702 | | Etotal =-17939.226 grad(E)=27.194 E(BOND)=2374.280 E(ANGL)=1995.697 | | E(DIHE)=4166.102 E(IMPR)=573.650 E(VDW )=969.325 E(ELEC)=-28138.968 | | E(HARM)=0.000 E(CDIH)=12.776 E(NCS )=0.000 E(NOE )=107.912 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1001901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12455.837 E(kin)=6103.201 temperature=274.945 | | Etotal =-18559.038 grad(E)=26.434 E(BOND)=2284.151 E(ANGL)=1914.819 | | E(DIHE)=4164.579 E(IMPR)=419.066 E(VDW )=896.441 E(ELEC)=-28353.302 | | E(HARM)=0.000 E(CDIH)=12.787 E(NCS )=0.000 E(NOE )=102.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12229.367 E(kin)=6177.497 temperature=278.292 | | Etotal =-18406.864 grad(E)=26.562 E(BOND)=2328.787 E(ANGL)=1921.566 | | E(DIHE)=4158.021 E(IMPR)=439.959 E(VDW )=911.952 E(ELEC)=-28293.061 | | E(HARM)=0.000 E(CDIH)=12.197 E(NCS )=0.000 E(NOE )=113.715 | | 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)=187.147 E(kin)=49.946 temperature=2.250 | | Etotal =159.253 grad(E)=0.279 E(BOND)=35.155 E(ANGL)=44.626 | | E(DIHE)=9.399 E(IMPR)=30.265 E(VDW )=38.336 E(ELEC)=54.839 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=8.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002713 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12530.621 E(kin)=6091.463 temperature=274.416 | | Etotal =-18622.084 grad(E)=26.243 E(BOND)=2290.812 E(ANGL)=1951.604 | | E(DIHE)=4148.733 E(IMPR)=395.097 E(VDW )=948.210 E(ELEC)=-28460.789 | | E(HARM)=0.000 E(CDIH)=13.829 E(NCS )=0.000 E(NOE )=90.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12497.300 E(kin)=6112.678 temperature=275.372 | | Etotal =-18609.978 grad(E)=26.254 E(BOND)=2291.871 E(ANGL)=1896.719 | | E(DIHE)=4154.937 E(IMPR)=418.185 E(VDW )=953.768 E(ELEC)=-28444.934 | | E(HARM)=0.000 E(CDIH)=12.652 E(NCS )=0.000 E(NOE )=106.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.347 E(kin)=23.160 temperature=1.043 | | Etotal =33.273 grad(E)=0.150 E(BOND)=27.408 E(ANGL)=25.523 | | E(DIHE)=11.833 E(IMPR)=12.053 E(VDW )=26.347 E(ELEC)=42.548 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=11.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12363.333 E(kin)=6145.087 temperature=276.832 | | Etotal =-18508.421 grad(E)=26.408 E(BOND)=2310.329 E(ANGL)=1909.142 | | E(DIHE)=4156.479 E(IMPR)=429.072 E(VDW )=932.860 E(ELEC)=-28368.997 | | E(HARM)=0.000 E(CDIH)=12.424 E(NCS )=0.000 E(NOE )=110.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.225 E(kin)=50.654 temperature=2.282 | | Etotal =153.454 grad(E)=0.272 E(BOND)=36.527 E(ANGL)=38.416 | | E(DIHE)=10.797 E(IMPR)=25.479 E(VDW )=38.975 E(ELEC)=90.416 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=10.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1003247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12597.503 E(kin)=6059.859 temperature=272.992 | | Etotal =-18657.362 grad(E)=26.364 E(BOND)=2336.228 E(ANGL)=1926.917 | | E(DIHE)=4148.841 E(IMPR)=440.901 E(VDW )=939.631 E(ELEC)=-28561.679 | | E(HARM)=0.000 E(CDIH)=6.960 E(NCS )=0.000 E(NOE )=104.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12588.129 E(kin)=6112.492 temperature=275.363 | | Etotal =-18700.621 grad(E)=26.134 E(BOND)=2282.207 E(ANGL)=1888.348 | | E(DIHE)=4151.488 E(IMPR)=426.578 E(VDW )=934.716 E(ELEC)=-28497.581 | | E(HARM)=0.000 E(CDIH)=10.743 E(NCS )=0.000 E(NOE )=102.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.397 E(kin)=38.607 temperature=1.739 | | Etotal =42.096 grad(E)=0.167 E(BOND)=28.563 E(ANGL)=26.545 | | E(DIHE)=9.532 E(IMPR)=12.449 E(VDW )=13.498 E(ELEC)=32.161 | | E(HARM)=0.000 E(CDIH)=2.122 E(NCS )=0.000 E(NOE )=4.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12438.265 E(kin)=6134.222 temperature=276.342 | | Etotal =-18572.487 grad(E)=26.317 E(BOND)=2300.955 E(ANGL)=1902.211 | | E(DIHE)=4154.816 E(IMPR)=428.240 E(VDW )=933.479 E(ELEC)=-28411.858 | | E(HARM)=0.000 E(CDIH)=11.864 E(NCS )=0.000 E(NOE )=107.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.282 E(kin)=49.432 temperature=2.227 | | Etotal =156.520 grad(E)=0.274 E(BOND)=36.567 E(ANGL)=36.261 | | E(DIHE)=10.655 E(IMPR)=22.041 E(VDW )=32.775 E(ELEC)=97.309 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=9.807 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1005993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12765.930 E(kin)=6113.191 temperature=275.395 | | Etotal =-18879.121 grad(E)=26.200 E(BOND)=2269.319 E(ANGL)=1931.631 | | E(DIHE)=4142.926 E(IMPR)=436.669 E(VDW )=1012.572 E(ELEC)=-28783.077 | | E(HARM)=0.000 E(CDIH)=14.948 E(NCS )=0.000 E(NOE )=95.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12684.059 E(kin)=6127.275 temperature=276.029 | | Etotal =-18811.334 grad(E)=26.002 E(BOND)=2278.529 E(ANGL)=1887.930 | | E(DIHE)=4141.577 E(IMPR)=429.283 E(VDW )=976.280 E(ELEC)=-28634.199 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=97.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.908 E(kin)=38.905 temperature=1.753 | | Etotal =53.474 grad(E)=0.230 E(BOND)=26.456 E(ANGL)=29.623 | | E(DIHE)=7.047 E(IMPR)=11.935 E(VDW )=26.606 E(ELEC)=80.068 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=6.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12499.714 E(kin)=6132.485 temperature=276.264 | | Etotal =-18632.199 grad(E)=26.238 E(BOND)=2295.348 E(ANGL)=1898.640 | | E(DIHE)=4151.506 E(IMPR)=428.501 E(VDW )=944.179 E(ELEC)=-28467.444 | | E(HARM)=0.000 E(CDIH)=11.889 E(NCS )=0.000 E(NOE )=105.181 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.790 E(kin)=47.118 temperature=2.123 | | Etotal =172.584 grad(E)=0.297 E(BOND)=35.667 E(ANGL)=35.267 | | E(DIHE)=11.421 E(IMPR)=20.004 E(VDW )=36.416 E(ELEC)=134.066 | | E(HARM)=0.000 E(CDIH)=2.491 E(NCS )=0.000 E(NOE )=10.127 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : -0.00465 -0.03160 -0.00268 ang. mom. [amu A/ps] : 58453.99517 26343.31903 119086.76202 kin. ener. [Kcal/mol] : 0.45724 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-13139.792 E(kin)=5570.316 temperature=250.939 | | Etotal =-18710.108 grad(E)=26.677 E(BOND)=2227.846 E(ANGL)=1995.903 | | E(DIHE)=4142.926 E(IMPR)=582.883 E(VDW )=1012.572 E(ELEC)=-28783.077 | | E(HARM)=0.000 E(CDIH)=14.948 E(NCS )=0.000 E(NOE )=95.890 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1007802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13855.376 E(kin)=5519.488 temperature=248.649 | | Etotal =-19374.864 grad(E)=25.274 E(BOND)=2162.246 E(ANGL)=1771.330 | | E(DIHE)=4147.493 E(IMPR)=388.286 E(VDW )=1044.569 E(ELEC)=-29005.046 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=106.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13588.299 E(kin)=5635.076 temperature=253.856 | | Etotal =-19223.375 grad(E)=25.424 E(BOND)=2187.635 E(ANGL)=1786.385 | | E(DIHE)=4143.036 E(IMPR)=426.311 E(VDW )=983.988 E(ELEC)=-28864.438 | | E(HARM)=0.000 E(CDIH)=9.674 E(NCS )=0.000 E(NOE )=104.033 | | 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)=202.536 E(kin)=55.507 temperature=2.501 | | Etotal =165.053 grad(E)=0.317 E(BOND)=40.936 E(ANGL)=51.551 | | E(DIHE)=4.980 E(IMPR)=38.899 E(VDW )=34.012 E(ELEC)=102.146 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=6.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13923.943 E(kin)=5599.147 temperature=252.238 | | Etotal =-19523.090 grad(E)=24.869 E(BOND)=2123.118 E(ANGL)=1741.327 | | E(DIHE)=4174.967 E(IMPR)=373.709 E(VDW )=1024.529 E(ELEC)=-29067.128 | | E(HARM)=0.000 E(CDIH)=9.377 E(NCS )=0.000 E(NOE )=97.012 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13873.261 E(kin)=5558.282 temperature=250.397 | | Etotal =-19431.543 grad(E)=25.153 E(BOND)=2160.066 E(ANGL)=1742.353 | | E(DIHE)=4165.108 E(IMPR)=391.833 E(VDW )=1045.131 E(ELEC)=-29047.046 | | E(HARM)=0.000 E(CDIH)=9.874 E(NCS )=0.000 E(NOE )=101.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.381 E(kin)=34.536 temperature=1.556 | | Etotal =55.922 grad(E)=0.186 E(BOND)=39.849 E(ANGL)=27.682 | | E(DIHE)=8.472 E(IMPR)=11.259 E(VDW )=23.764 E(ELEC)=32.541 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=3.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13730.780 E(kin)=5596.679 temperature=252.126 | | Etotal =-19327.459 grad(E)=25.288 E(BOND)=2173.850 E(ANGL)=1764.369 | | E(DIHE)=4154.072 E(IMPR)=409.072 E(VDW )=1014.560 E(ELEC)=-28955.742 | | E(HARM)=0.000 E(CDIH)=9.774 E(NCS )=0.000 E(NOE )=102.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.229 E(kin)=60.093 temperature=2.707 | | Etotal =161.302 grad(E)=0.293 E(BOND)=42.683 E(ANGL)=46.868 | | E(DIHE)=13.041 E(IMPR)=33.423 E(VDW )=42.372 E(ELEC)=118.671 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=5.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14073.020 E(kin)=5551.464 temperature=250.089 | | Etotal =-19624.485 grad(E)=25.008 E(BOND)=2118.441 E(ANGL)=1766.840 | | E(DIHE)=4137.091 E(IMPR)=382.689 E(VDW )=1150.695 E(ELEC)=-29309.465 | | E(HARM)=0.000 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=113.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14035.326 E(kin)=5567.514 temperature=250.812 | | Etotal =-19602.840 grad(E)=24.989 E(BOND)=2150.521 E(ANGL)=1717.619 | | E(DIHE)=4147.411 E(IMPR)=386.699 E(VDW )=1119.536 E(ELEC)=-29239.617 | | E(HARM)=0.000 E(CDIH)=10.631 E(NCS )=0.000 E(NOE )=104.362 | | 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)=55.095 E(kin)=34.296 temperature=1.545 | | Etotal =51.258 grad(E)=0.138 E(BOND)=38.632 E(ANGL)=24.265 | | E(DIHE)=9.520 E(IMPR)=11.195 E(VDW )=43.213 E(ELEC)=81.931 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=8.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13832.296 E(kin)=5586.957 temperature=251.688 | | Etotal =-19419.253 grad(E)=25.189 E(BOND)=2166.074 E(ANGL)=1748.786 | | E(DIHE)=4151.852 E(IMPR)=401.614 E(VDW )=1049.552 E(ELEC)=-29050.367 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=103.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.326 E(kin)=54.668 temperature=2.463 | | Etotal =187.279 grad(E)=0.289 E(BOND)=42.813 E(ANGL)=46.329 | | E(DIHE)=12.388 E(IMPR)=29.963 E(VDW )=65.332 E(ELEC)=171.854 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=6.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1010024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14114.715 E(kin)=5566.221 temperature=250.754 | | Etotal =-19680.936 grad(E)=24.737 E(BOND)=2090.238 E(ANGL)=1702.239 | | E(DIHE)=4151.407 E(IMPR)=399.390 E(VDW )=1047.265 E(ELEC)=-29188.514 | | E(HARM)=0.000 E(CDIH)=11.803 E(NCS )=0.000 E(NOE )=105.235 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14128.665 E(kin)=5554.451 temperature=250.224 | | Etotal =-19683.116 grad(E)=24.869 E(BOND)=2136.681 E(ANGL)=1699.714 | | E(DIHE)=4139.578 E(IMPR)=394.891 E(VDW )=1059.635 E(ELEC)=-29233.584 | | E(HARM)=0.000 E(CDIH)=9.050 E(NCS )=0.000 E(NOE )=110.919 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.870 E(kin)=29.856 temperature=1.345 | | Etotal =29.083 grad(E)=0.141 E(BOND)=31.903 E(ANGL)=29.191 | | E(DIHE)=8.461 E(IMPR)=10.483 E(VDW )=36.813 E(ELEC)=48.108 | | E(HARM)=0.000 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=4.415 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13906.388 E(kin)=5578.831 temperature=251.322 | | Etotal =-19485.218 grad(E)=25.109 E(BOND)=2158.726 E(ANGL)=1736.518 | | E(DIHE)=4148.783 E(IMPR)=399.933 E(VDW )=1052.072 E(ELEC)=-29096.171 | | E(HARM)=0.000 E(CDIH)=9.807 E(NCS )=0.000 E(NOE )=105.113 | | 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 200 steps ----------------------- | E(kin)+E(total)=231.623 E(kin)=51.598 temperature=2.324 | | Etotal =198.925 grad(E)=0.294 E(BOND)=42.322 E(ANGL)=47.690 | | E(DIHE)=12.698 E(IMPR)=26.632 E(VDW )=59.658 E(ELEC)=170.361 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=7.142 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : -0.01623 0.00467 0.00148 ang. mom. [amu A/ps] : -13551.38714 -63253.64346 75416.06853 kin. ener. [Kcal/mol] : 0.12789 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-14512.296 E(kin)=5008.252 temperature=225.618 | | Etotal =-19520.548 grad(E)=25.426 E(BOND)=2052.726 E(ANGL)=1763.585 | | E(DIHE)=4151.407 E(IMPR)=535.944 E(VDW )=1047.265 E(ELEC)=-29188.514 | | E(HARM)=0.000 E(CDIH)=11.803 E(NCS )=0.000 E(NOE )=105.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1012677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15191.574 E(kin)=5038.227 temperature=226.968 | | Etotal =-20229.801 grad(E)=24.231 E(BOND)=2029.585 E(ANGL)=1608.821 | | E(DIHE)=4134.176 E(IMPR)=357.575 E(VDW )=1125.644 E(ELEC)=-29603.629 | | E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=108.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14917.802 E(kin)=5077.762 temperature=228.749 | | Etotal =-19995.564 grad(E)=24.573 E(BOND)=2060.279 E(ANGL)=1649.081 | | E(DIHE)=4151.981 E(IMPR)=391.626 E(VDW )=1049.894 E(ELEC)=-29408.309 | | E(HARM)=0.000 E(CDIH)=8.664 E(NCS )=0.000 E(NOE )=101.220 | | 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)=206.838 E(kin)=42.356 temperature=1.908 | | Etotal =180.191 grad(E)=0.286 E(BOND)=34.365 E(ANGL)=43.030 | | E(DIHE)=8.935 E(IMPR)=28.477 E(VDW )=34.363 E(ELEC)=121.933 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=5.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1013178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15324.725 E(kin)=4978.158 temperature=224.262 | | Etotal =-20302.883 grad(E)=24.100 E(BOND)=2029.066 E(ANGL)=1605.562 | | E(DIHE)=4155.634 E(IMPR)=368.610 E(VDW )=1204.641 E(ELEC)=-29774.535 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=102.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15251.192 E(kin)=5009.112 temperature=225.657 | | Etotal =-20260.304 grad(E)=24.182 E(BOND)=2036.834 E(ANGL)=1604.540 | | E(DIHE)=4147.453 E(IMPR)=368.510 E(VDW )=1165.942 E(ELEC)=-29699.681 | | E(HARM)=0.000 E(CDIH)=9.204 E(NCS )=0.000 E(NOE )=106.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.028 E(kin)=24.790 temperature=1.117 | | Etotal =53.151 grad(E)=0.151 E(BOND)=26.374 E(ANGL)=23.723 | | E(DIHE)=6.694 E(IMPR)=11.135 E(VDW )=31.074 E(ELEC)=43.235 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=5.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15084.497 E(kin)=5043.437 temperature=227.203 | | Etotal =-20127.934 grad(E)=24.377 E(BOND)=2048.556 E(ANGL)=1626.810 | | E(DIHE)=4149.717 E(IMPR)=380.068 E(VDW )=1107.918 E(ELEC)=-29553.995 | | E(HARM)=0.000 E(CDIH)=8.934 E(NCS )=0.000 E(NOE )=104.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.137 E(kin)=48.811 temperature=2.199 | | Etotal =187.533 grad(E)=0.301 E(BOND)=32.798 E(ANGL)=41.269 | | E(DIHE)=8.213 E(IMPR)=24.516 E(VDW )=66.633 E(ELEC)=172.025 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=6.325 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1015272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15381.811 E(kin)=4986.438 temperature=224.635 | | Etotal =-20368.250 grad(E)=24.328 E(BOND)=2034.676 E(ANGL)=1584.029 | | E(DIHE)=4137.573 E(IMPR)=374.690 E(VDW )=1246.459 E(ELEC)=-29854.896 | | E(HARM)=0.000 E(CDIH)=8.882 E(NCS )=0.000 E(NOE )=100.336 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15354.862 E(kin)=5002.816 temperature=225.373 | | Etotal =-20357.678 grad(E)=24.072 E(BOND)=2024.148 E(ANGL)=1579.452 | | E(DIHE)=4148.762 E(IMPR)=367.575 E(VDW )=1290.400 E(ELEC)=-29875.718 | | E(HARM)=0.000 E(CDIH)=8.060 E(NCS )=0.000 E(NOE )=99.643 | | 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)=21.568 E(kin)=22.809 temperature=1.028 | | Etotal =29.651 grad(E)=0.156 E(BOND)=27.116 E(ANGL)=21.402 | | E(DIHE)=7.948 E(IMPR)=14.130 E(VDW )=46.663 E(ELEC)=46.020 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=3.895 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15174.619 E(kin)=5029.897 temperature=226.593 | | Etotal =-20204.515 grad(E)=24.275 E(BOND)=2040.420 E(ANGL)=1611.024 | | E(DIHE)=4149.399 E(IMPR)=375.903 E(VDW )=1168.745 E(ELEC)=-29661.236 | | E(HARM)=0.000 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=102.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=223.362 E(kin)=46.135 temperature=2.078 | | Etotal =188.330 grad(E)=0.298 E(BOND)=33.085 E(ANGL)=42.267 | | E(DIHE)=8.138 E(IMPR)=22.404 E(VDW )=105.289 E(ELEC)=208.412 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=6.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1017998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15417.792 E(kin)=5002.151 temperature=225.343 | | Etotal =-20419.943 grad(E)=24.196 E(BOND)=2050.649 E(ANGL)=1586.137 | | E(DIHE)=4146.347 E(IMPR)=369.360 E(VDW )=1185.187 E(ELEC)=-29855.305 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=92.215 | | 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)=-15420.113 E(kin)=4999.781 temperature=225.237 | | Etotal =-20419.894 grad(E)=24.033 E(BOND)=2025.820 E(ANGL)=1573.125 | | E(DIHE)=4136.933 E(IMPR)=369.599 E(VDW )=1207.571 E(ELEC)=-29840.388 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=98.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.161 E(kin)=33.621 temperature=1.515 | | Etotal =36.401 grad(E)=0.223 E(BOND)=39.199 E(ANGL)=23.933 | | E(DIHE)=4.461 E(IMPR)=10.974 E(VDW )=36.505 E(ELEC)=43.913 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=7.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15235.992 E(kin)=5022.368 temperature=226.254 | | Etotal =-20258.360 grad(E)=24.215 E(BOND)=2036.770 E(ANGL)=1601.549 | | E(DIHE)=4146.282 E(IMPR)=374.327 E(VDW )=1178.452 E(ELEC)=-29706.024 | | E(HARM)=0.000 E(CDIH)=8.627 E(NCS )=0.000 E(NOE )=101.656 | | 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 200 steps ----------------------- | E(kin)+E(total)=220.952 E(kin)=45.265 temperature=2.039 | | Etotal =188.760 grad(E)=0.300 E(BOND)=35.286 E(ANGL)=41.862 | | E(DIHE)=9.153 E(IMPR)=20.347 E(VDW )=94.499 E(ELEC)=197.678 | | E(HARM)=0.000 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=6.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : 0.00748 -0.00877 0.01576 ang. mom. [amu A/ps] : 153124.30868 3413.57921-205111.03326 kin. ener. [Kcal/mol] : 0.16975 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-15905.593 E(kin)=4463.170 temperature=201.063 | | Etotal =-20368.763 grad(E)=24.352 E(BOND)=2015.038 E(ANGL)=1641.510 | | E(DIHE)=4146.347 E(IMPR)=400.778 E(VDW )=1185.187 E(ELEC)=-29855.305 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=92.215 | | 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 1021139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16576.947 E(kin)=4469.838 temperature=201.363 | | Etotal =-21046.785 grad(E)=23.103 E(BOND)=1923.040 E(ANGL)=1442.349 | | E(DIHE)=4142.487 E(IMPR)=328.062 E(VDW )=1321.646 E(ELEC)=-30314.702 | | E(HARM)=0.000 E(CDIH)=9.876 E(NCS )=0.000 E(NOE )=100.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16292.640 E(kin)=4522.047 temperature=203.715 | | Etotal =-20814.687 grad(E)=23.258 E(BOND)=1932.568 E(ANGL)=1481.822 | | E(DIHE)=4144.943 E(IMPR)=347.435 E(VDW )=1210.958 E(ELEC)=-30040.223 | | E(HARM)=0.000 E(CDIH)=9.476 E(NCS )=0.000 E(NOE )=98.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=195.564 E(kin)=35.171 temperature=1.584 | | Etotal =176.833 grad(E)=0.360 E(BOND)=29.352 E(ANGL)=47.302 | | E(DIHE)=5.892 E(IMPR)=16.828 E(VDW )=36.382 E(ELEC)=133.238 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=5.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1021486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16646.750 E(kin)=4459.215 temperature=200.884 | | Etotal =-21105.964 grad(E)=22.561 E(BOND)=1901.500 E(ANGL)=1417.608 | | E(DIHE)=4143.837 E(IMPR)=321.241 E(VDW )=1367.506 E(ELEC)=-30366.745 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=102.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16640.411 E(kin)=4445.943 temperature=200.286 | | Etotal =-21086.354 grad(E)=22.824 E(BOND)=1895.760 E(ANGL)=1430.117 | | E(DIHE)=4144.876 E(IMPR)=329.587 E(VDW )=1395.821 E(ELEC)=-30389.428 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=99.315 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.865 E(kin)=30.535 temperature=1.376 | | Etotal =31.156 grad(E)=0.224 E(BOND)=22.276 E(ANGL)=24.723 | | E(DIHE)=4.922 E(IMPR)=9.456 E(VDW )=39.379 E(ELEC)=35.598 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=3.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16466.525 E(kin)=4483.995 temperature=202.001 | | Etotal =-20950.520 grad(E)=23.041 E(BOND)=1914.164 E(ANGL)=1455.970 | | E(DIHE)=4144.909 E(IMPR)=338.511 E(VDW )=1303.389 E(ELEC)=-30214.825 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=98.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=222.612 E(kin)=50.325 temperature=2.267 | | Etotal =185.933 grad(E)=0.370 E(BOND)=31.900 E(ANGL)=45.746 | | E(DIHE)=5.429 E(IMPR)=16.307 E(VDW )=99.904 E(ELEC)=199.989 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=4.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1022378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16692.092 E(kin)=4464.708 temperature=201.132 | | Etotal =-21156.800 grad(E)=22.600 E(BOND)=1859.496 E(ANGL)=1401.682 | | E(DIHE)=4133.078 E(IMPR)=313.853 E(VDW )=1304.149 E(ELEC)=-30295.360 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=117.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16700.319 E(kin)=4445.880 temperature=200.284 | | Etotal =-21146.200 grad(E)=22.765 E(BOND)=1889.265 E(ANGL)=1434.228 | | E(DIHE)=4135.973 E(IMPR)=327.601 E(VDW )=1366.066 E(ELEC)=-30411.177 | | E(HARM)=0.000 E(CDIH)=8.449 E(NCS )=0.000 E(NOE )=103.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.113 E(kin)=30.954 temperature=1.394 | | Etotal =33.570 grad(E)=0.199 E(BOND)=24.782 E(ANGL)=22.103 | | E(DIHE)=7.978 E(IMPR)=8.205 E(VDW )=38.716 E(ELEC)=50.512 | | E(HARM)=0.000 E(CDIH)=1.443 E(NCS )=0.000 E(NOE )=4.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16544.457 E(kin)=4471.290 temperature=201.428 | | Etotal =-21015.747 grad(E)=22.949 E(BOND)=1905.864 E(ANGL)=1448.722 | | E(DIHE)=4141.931 E(IMPR)=334.874 E(VDW )=1324.282 E(ELEC)=-30280.276 | | E(HARM)=0.000 E(CDIH)=8.508 E(NCS )=0.000 E(NOE )=100.349 | | 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 150 steps ----------------------- | E(kin)+E(total)=213.099 E(kin)=48.277 temperature=2.175 | | Etotal =178.695 grad(E)=0.349 E(BOND)=31.951 E(ANGL)=40.780 | | E(DIHE)=7.656 E(IMPR)=15.039 E(VDW )=89.591 E(ELEC)=189.952 | | E(HARM)=0.000 E(CDIH)=1.543 E(NCS )=0.000 E(NOE )=5.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16696.264 E(kin)=4379.173 temperature=197.279 | | Etotal =-21075.436 grad(E)=22.888 E(BOND)=1900.394 E(ANGL)=1438.362 | | E(DIHE)=4154.278 E(IMPR)=338.556 E(VDW )=1332.034 E(ELEC)=-30341.998 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=98.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16721.242 E(kin)=4438.249 temperature=199.940 | | Etotal =-21159.491 grad(E)=22.726 E(BOND)=1880.679 E(ANGL)=1418.005 | | E(DIHE)=4149.988 E(IMPR)=326.181 E(VDW )=1313.116 E(ELEC)=-30356.965 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=102.615 | | 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)=18.877 E(kin)=31.411 temperature=1.415 | | Etotal =35.509 grad(E)=0.145 E(BOND)=21.135 E(ANGL)=19.953 | | E(DIHE)=6.009 E(IMPR)=14.638 E(VDW )=22.747 E(ELEC)=31.953 | | E(HARM)=0.000 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=6.999 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16588.653 E(kin)=4463.030 temperature=201.056 | | Etotal =-21051.683 grad(E)=22.893 E(BOND)=1899.568 E(ANGL)=1441.043 | | E(DIHE)=4143.945 E(IMPR)=332.701 E(VDW )=1321.490 E(ELEC)=-30299.448 | | E(HARM)=0.000 E(CDIH)=8.103 E(NCS )=0.000 E(NOE )=100.915 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=200.019 E(kin)=46.897 temperature=2.113 | | Etotal =167.745 grad(E)=0.325 E(BOND)=31.563 E(ANGL)=39.035 | | E(DIHE)=8.072 E(IMPR)=15.407 E(VDW )=78.566 E(ELEC)=168.581 | | E(HARM)=0.000 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=5.737 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : -0.01523 -0.00899 -0.00628 ang. mom. [amu A/ps] : 45637.95151 18349.00885-118542.78578 kin. ener. [Kcal/mol] : 0.15676 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-17133.711 E(kin)=3908.497 temperature=176.075 | | Etotal =-21042.207 grad(E)=22.963 E(BOND)=1869.855 E(ANGL)=1489.709 | | E(DIHE)=4154.278 E(IMPR)=350.976 E(VDW )=1332.034 E(ELEC)=-30341.998 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=98.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1025426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17822.012 E(kin)=3870.434 temperature=174.360 | | Etotal =-21692.446 grad(E)=21.575 E(BOND)=1786.339 E(ANGL)=1321.558 | | E(DIHE)=4126.799 E(IMPR)=294.260 E(VDW )=1281.514 E(ELEC)=-30608.608 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=101.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17564.589 E(kin)=3967.157 temperature=178.718 | | Etotal =-21531.746 grad(E)=21.807 E(BOND)=1786.016 E(ANGL)=1341.634 | | E(DIHE)=4141.310 E(IMPR)=308.192 E(VDW )=1277.227 E(ELEC)=-30493.407 | | E(HARM)=0.000 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=99.568 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.671 E(kin)=47.193 temperature=2.126 | | Etotal =172.559 grad(E)=0.315 E(BOND)=29.112 E(ANGL)=40.397 | | E(DIHE)=7.411 E(IMPR)=17.562 E(VDW )=23.238 E(ELEC)=90.077 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=2.100 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1026747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17996.434 E(kin)=3878.277 temperature=174.714 | | Etotal =-21874.711 grad(E)=21.252 E(BOND)=1786.447 E(ANGL)=1277.202 | | E(DIHE)=4139.141 E(IMPR)=287.326 E(VDW )=1442.132 E(ELEC)=-30922.021 | | E(HARM)=0.000 E(CDIH)=9.262 E(NCS )=0.000 E(NOE )=105.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17903.925 E(kin)=3905.874 temperature=175.957 | | Etotal =-21809.799 grad(E)=21.354 E(BOND)=1753.584 E(ANGL)=1297.277 | | E(DIHE)=4136.190 E(IMPR)=300.954 E(VDW )=1388.941 E(ELEC)=-30801.059 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=106.057 | | 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)=53.828 E(kin)=19.633 temperature=0.884 | | Etotal =56.891 grad(E)=0.099 E(BOND)=22.580 E(ANGL)=13.253 | | E(DIHE)=6.966 E(IMPR)=6.216 E(VDW )=44.574 E(ELEC)=73.343 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=4.673 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17734.257 E(kin)=3936.515 temperature=177.337 | | Etotal =-21670.773 grad(E)=21.581 E(BOND)=1769.800 E(ANGL)=1319.456 | | E(DIHE)=4138.750 E(IMPR)=304.573 E(VDW )=1333.084 E(ELEC)=-30647.233 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=102.813 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=228.052 E(kin)=47.384 temperature=2.135 | | Etotal =189.301 grad(E)=0.326 E(BOND)=30.686 E(ANGL)=37.358 | | E(DIHE)=7.634 E(IMPR)=13.661 E(VDW )=66.208 E(ELEC)=174.382 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=4.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18016.108 E(kin)=3887.831 temperature=175.144 | | Etotal =-21903.939 grad(E)=21.175 E(BOND)=1731.840 E(ANGL)=1296.677 | | E(DIHE)=4142.242 E(IMPR)=305.073 E(VDW )=1469.521 E(ELEC)=-30948.396 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=88.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18018.160 E(kin)=3887.176 temperature=175.114 | | Etotal =-21905.336 grad(E)=21.235 E(BOND)=1744.811 E(ANGL)=1286.016 | | E(DIHE)=4137.362 E(IMPR)=293.405 E(VDW )=1454.083 E(ELEC)=-30927.890 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=99.065 | | 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)=10.082 E(kin)=21.228 temperature=0.956 | | Etotal =20.685 grad(E)=0.131 E(BOND)=18.930 E(ANGL)=15.533 | | E(DIHE)=4.580 E(IMPR)=8.061 E(VDW )=15.067 E(ELEC)=13.734 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=8.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17828.892 E(kin)=3920.069 temperature=176.596 | | Etotal =-21748.961 grad(E)=21.465 E(BOND)=1761.470 E(ANGL)=1308.309 | | E(DIHE)=4138.287 E(IMPR)=300.850 E(VDW )=1373.417 E(ELEC)=-30740.785 | | E(HARM)=0.000 E(CDIH)=7.927 E(NCS )=0.000 E(NOE )=101.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.384 E(kin)=46.776 temperature=2.107 | | Etotal =190.419 grad(E)=0.321 E(BOND)=29.765 E(ANGL)=35.487 | | E(DIHE)=6.802 E(IMPR)=13.183 E(VDW )=79.066 E(ELEC)=194.524 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=6.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18007.033 E(kin)=3894.284 temperature=175.435 | | Etotal =-21901.317 grad(E)=21.355 E(BOND)=1747.006 E(ANGL)=1333.306 | | E(DIHE)=4129.254 E(IMPR)=308.306 E(VDW )=1415.893 E(ELEC)=-30931.013 | | E(HARM)=0.000 E(CDIH)=12.247 E(NCS )=0.000 E(NOE )=83.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18028.615 E(kin)=3884.452 temperature=174.992 | | Etotal =-21913.068 grad(E)=21.196 E(BOND)=1749.773 E(ANGL)=1300.113 | | E(DIHE)=4136.496 E(IMPR)=296.347 E(VDW )=1450.060 E(ELEC)=-30944.501 | | E(HARM)=0.000 E(CDIH)=9.194 E(NCS )=0.000 E(NOE )=89.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.688 E(kin)=20.505 temperature=0.924 | | Etotal =23.158 grad(E)=0.165 E(BOND)=21.546 E(ANGL)=20.892 | | E(DIHE)=8.762 E(IMPR)=10.376 E(VDW )=24.087 E(ELEC)=22.708 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=3.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17878.822 E(kin)=3911.165 temperature=176.195 | | Etotal =-21789.987 grad(E)=21.398 E(BOND)=1758.546 E(ANGL)=1306.260 | | E(DIHE)=4137.839 E(IMPR)=299.724 E(VDW )=1392.578 E(ELEC)=-30791.714 | | E(HARM)=0.000 E(CDIH)=8.244 E(NCS )=0.000 E(NOE )=98.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.740 E(kin)=44.542 temperature=2.007 | | Etotal =179.939 grad(E)=0.312 E(BOND)=28.393 E(ANGL)=32.653 | | E(DIHE)=7.382 E(IMPR)=12.691 E(VDW )=77.039 E(ELEC)=190.499 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=7.947 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : 0.01200 -0.01768 -0.01583 ang. mom. [amu A/ps] :-117906.58351 -70847.94820 84107.94374 kin. ener. [Kcal/mol] : 0.31471 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-18523.419 E(kin)=3328.322 temperature=149.938 | | Etotal =-21851.741 grad(E)=21.528 E(BOND)=1731.930 E(ANGL)=1383.742 | | E(DIHE)=4129.254 E(IMPR)=322.520 E(VDW )=1415.893 E(ELEC)=-30931.013 | | E(HARM)=0.000 E(CDIH)=12.247 E(NCS )=0.000 E(NOE )=83.685 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1036653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19125.259 E(kin)=3371.200 temperature=151.870 | | Etotal =-22496.460 grad(E)=19.963 E(BOND)=1620.648 E(ANGL)=1182.015 | | E(DIHE)=4135.562 E(IMPR)=270.798 E(VDW )=1436.178 E(ELEC)=-31238.582 | | E(HARM)=0.000 E(CDIH)=9.624 E(NCS )=0.000 E(NOE )=87.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18896.963 E(kin)=3403.561 temperature=153.328 | | Etotal =-22300.524 grad(E)=20.308 E(BOND)=1646.188 E(ANGL)=1216.063 | | E(DIHE)=4134.243 E(IMPR)=282.901 E(VDW )=1370.090 E(ELEC)=-31048.963 | | E(HARM)=0.000 E(CDIH)=8.325 E(NCS )=0.000 E(NOE )=90.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.591 E(kin)=40.416 temperature=1.821 | | Etotal =152.003 grad(E)=0.353 E(BOND)=30.988 E(ANGL)=44.561 | | E(DIHE)=4.522 E(IMPR)=9.291 E(VDW )=32.667 E(ELEC)=106.855 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=3.383 | | 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 1037206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19253.961 E(kin)=3327.019 temperature=149.880 | | Etotal =-22580.980 grad(E)=19.807 E(BOND)=1618.165 E(ANGL)=1168.900 | | E(DIHE)=4125.271 E(IMPR)=270.980 E(VDW )=1555.646 E(ELEC)=-31426.740 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=99.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19215.623 E(kin)=3344.237 temperature=150.655 | | Etotal =-22559.860 grad(E)=19.838 E(BOND)=1618.942 E(ANGL)=1164.189 | | E(DIHE)=4131.637 E(IMPR)=261.233 E(VDW )=1495.474 E(ELEC)=-31336.804 | | E(HARM)=0.000 E(CDIH)=6.657 E(NCS )=0.000 E(NOE )=98.813 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.054 E(kin)=23.737 temperature=1.069 | | Etotal =37.832 grad(E)=0.178 E(BOND)=24.233 E(ANGL)=20.209 | | E(DIHE)=5.014 E(IMPR)=9.303 E(VDW )=41.422 E(ELEC)=67.013 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=4.459 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19056.293 E(kin)=3373.899 temperature=151.992 | | Etotal =-22430.192 grad(E)=20.073 E(BOND)=1632.565 E(ANGL)=1190.126 | | E(DIHE)=4132.940 E(IMPR)=272.067 E(VDW )=1432.782 E(ELEC)=-31192.884 | | E(HARM)=0.000 E(CDIH)=7.491 E(NCS )=0.000 E(NOE )=94.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.143 E(kin)=44.478 temperature=2.004 | | Etotal =170.534 grad(E)=0.365 E(BOND)=30.973 E(ANGL)=43.241 | | E(DIHE)=4.949 E(IMPR)=14.276 E(VDW )=72.951 E(ELEC)=169.315 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=5.693 | | 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 1038152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19244.329 E(kin)=3326.983 temperature=149.878 | | Etotal =-22571.312 grad(E)=19.737 E(BOND)=1636.691 E(ANGL)=1154.506 | | E(DIHE)=4130.193 E(IMPR)=264.698 E(VDW )=1532.568 E(ELEC)=-31384.824 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=89.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19264.263 E(kin)=3328.216 temperature=149.934 | | Etotal =-22592.479 grad(E)=19.760 E(BOND)=1615.250 E(ANGL)=1162.431 | | E(DIHE)=4129.077 E(IMPR)=261.081 E(VDW )=1542.301 E(ELEC)=-31404.893 | | E(HARM)=0.000 E(CDIH)=6.545 E(NCS )=0.000 E(NOE )=95.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.538 E(kin)=15.671 temperature=0.706 | | Etotal =18.301 grad(E)=0.124 E(BOND)=20.401 E(ANGL)=18.718 | | E(DIHE)=4.983 E(IMPR)=6.698 E(VDW )=15.994 E(ELEC)=16.912 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=4.723 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19125.616 E(kin)=3358.671 temperature=151.306 | | Etotal =-22484.287 grad(E)=19.969 E(BOND)=1626.793 E(ANGL)=1180.894 | | E(DIHE)=4131.652 E(IMPR)=268.405 E(VDW )=1469.288 E(ELEC)=-31263.554 | | E(HARM)=0.000 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=95.057 | | 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 150 steps ----------------------- | E(kin)+E(total)=194.848 E(kin)=43.180 temperature=1.945 | | Etotal =159.224 grad(E)=0.340 E(BOND)=29.067 E(ANGL)=39.163 | | E(DIHE)=5.284 E(IMPR)=13.329 E(VDW )=79.363 E(ELEC)=170.867 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=5.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19258.466 E(kin)=3330.324 temperature=150.029 | | Etotal =-22588.790 grad(E)=19.678 E(BOND)=1608.238 E(ANGL)=1200.712 | | E(DIHE)=4134.444 E(IMPR)=262.913 E(VDW )=1563.157 E(ELEC)=-31460.915 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=96.632 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19231.516 E(kin)=3331.429 temperature=150.078 | | Etotal =-22562.945 grad(E)=19.823 E(BOND)=1626.946 E(ANGL)=1169.252 | | E(DIHE)=4134.271 E(IMPR)=263.083 E(VDW )=1526.486 E(ELEC)=-31386.026 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=95.124 | | 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)=14.501 E(kin)=20.546 temperature=0.926 | | Etotal =24.549 grad(E)=0.118 E(BOND)=18.136 E(ANGL)=22.326 | | E(DIHE)=5.555 E(IMPR)=5.542 E(VDW )=30.030 E(ELEC)=51.625 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=3.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19152.091 E(kin)=3351.861 temperature=150.999 | | Etotal =-22503.952 grad(E)=19.933 E(BOND)=1626.831 E(ANGL)=1177.984 | | E(DIHE)=4132.307 E(IMPR)=267.074 E(VDW )=1483.588 E(ELEC)=-31294.172 | | E(HARM)=0.000 E(CDIH)=7.361 E(NCS )=0.000 E(NOE )=95.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.013 E(kin)=40.535 temperature=1.826 | | Etotal =142.565 grad(E)=0.307 E(BOND)=26.756 E(ANGL)=36.060 | | E(DIHE)=5.472 E(IMPR)=12.092 E(VDW )=74.584 E(ELEC)=159.296 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=5.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : -0.02343 -0.00653 -0.02818 ang. mom. [amu A/ps] : 110481.39146 70409.69840 19177.52935 kin. ener. [Kcal/mol] : 0.61654 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-19758.240 E(kin)=2776.964 temperature=125.100 | | Etotal =-22535.204 grad(E)=19.903 E(BOND)=1608.238 E(ANGL)=1246.219 | | E(DIHE)=4134.444 E(IMPR)=270.992 E(VDW )=1563.157 E(ELEC)=-31460.915 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=96.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20354.498 E(kin)=2804.805 temperature=126.354 | | Etotal =-23159.303 grad(E)=18.187 E(BOND)=1488.909 E(ANGL)=1062.271 | | E(DIHE)=4134.599 E(IMPR)=221.087 E(VDW )=1574.078 E(ELEC)=-31744.995 | | E(HARM)=0.000 E(CDIH)=5.383 E(NCS )=0.000 E(NOE )=99.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20141.658 E(kin)=2847.263 temperature=128.267 | | Etotal =-22988.921 grad(E)=18.601 E(BOND)=1523.736 E(ANGL)=1078.682 | | E(DIHE)=4134.184 E(IMPR)=245.253 E(VDW )=1546.007 E(ELEC)=-31620.055 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=96.367 | | 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)=182.199 E(kin)=44.287 temperature=1.995 | | Etotal =147.945 grad(E)=0.352 E(BOND)=30.065 E(ANGL)=40.794 | | E(DIHE)=6.425 E(IMPR)=12.567 E(VDW )=22.987 E(ELEC)=80.987 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=3.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20480.063 E(kin)=2769.554 temperature=124.766 | | Etotal =-23249.617 grad(E)=18.159 E(BOND)=1514.988 E(ANGL)=986.750 | | E(DIHE)=4123.180 E(IMPR)=234.886 E(VDW )=1677.062 E(ELEC)=-31895.262 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=102.835 | | 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)=-20434.390 E(kin)=2789.373 temperature=125.659 | | Etotal =-23223.763 grad(E)=18.129 E(BOND)=1492.469 E(ANGL)=1029.641 | | E(DIHE)=4127.469 E(IMPR)=232.396 E(VDW )=1647.663 E(ELEC)=-31854.350 | | E(HARM)=0.000 E(CDIH)=6.159 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 50 steps ----------------------- | E(kin)+E(total)=38.809 E(kin)=16.741 temperature=0.754 | | Etotal =36.067 grad(E)=0.161 E(BOND)=23.121 E(ANGL)=18.539 | | E(DIHE)=8.746 E(IMPR)=6.176 E(VDW )=24.375 E(ELEC)=45.086 | | E(HARM)=0.000 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=3.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20288.024 E(kin)=2818.318 temperature=126.963 | | Etotal =-23106.342 grad(E)=18.365 E(BOND)=1508.103 E(ANGL)=1054.162 | | E(DIHE)=4130.827 E(IMPR)=238.825 E(VDW )=1596.835 E(ELEC)=-31737.202 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=95.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.912 E(kin)=44.256 temperature=1.994 | | Etotal =159.317 grad(E)=0.361 E(BOND)=31.043 E(ANGL)=40.065 | | E(DIHE)=8.376 E(IMPR)=11.805 E(VDW )=56.078 E(ELEC)=134.236 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=3.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20480.202 E(kin)=2788.106 temperature=125.602 | | Etotal =-23268.308 grad(E)=17.745 E(BOND)=1480.011 E(ANGL)=1026.887 | | E(DIHE)=4116.662 E(IMPR)=244.820 E(VDW )=1592.969 E(ELEC)=-31834.581 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=97.087 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20488.061 E(kin)=2774.453 temperature=124.987 | | Etotal =-23262.514 grad(E)=18.054 E(BOND)=1483.969 E(ANGL)=1024.117 | | E(DIHE)=4128.966 E(IMPR)=232.239 E(VDW )=1651.103 E(ELEC)=-31885.279 | | E(HARM)=0.000 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=96.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.117 E(kin)=15.750 temperature=0.710 | | Etotal =16.236 grad(E)=0.105 E(BOND)=18.520 E(ANGL)=12.920 | | E(DIHE)=3.895 E(IMPR)=8.788 E(VDW )=32.907 E(ELEC)=40.322 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=3.881 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20354.703 E(kin)=2803.696 temperature=126.304 | | Etotal =-23158.399 grad(E)=18.261 E(BOND)=1500.058 E(ANGL)=1044.147 | | E(DIHE)=4130.206 E(IMPR)=236.629 E(VDW )=1614.925 E(ELEC)=-31786.561 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=95.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.437 E(kin)=42.615 temperature=1.920 | | Etotal =149.764 grad(E)=0.335 E(BOND)=29.769 E(ANGL)=36.419 | | E(DIHE)=7.252 E(IMPR)=11.327 E(VDW )=55.784 E(ELEC)=132.013 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=3.513 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1043091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20443.985 E(kin)=2760.275 temperature=124.348 | | Etotal =-23204.260 grad(E)=18.165 E(BOND)=1511.805 E(ANGL)=1061.037 | | E(DIHE)=4122.282 E(IMPR)=248.279 E(VDW )=1540.663 E(ELEC)=-31780.997 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=87.968 | | 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)=-20473.208 E(kin)=2770.379 temperature=124.804 | | Etotal =-23243.588 grad(E)=18.075 E(BOND)=1481.067 E(ANGL)=1035.441 | | E(DIHE)=4121.448 E(IMPR)=241.074 E(VDW )=1560.733 E(ELEC)=-31778.062 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=87.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.133 E(kin)=22.300 temperature=1.005 | | Etotal =31.701 grad(E)=0.141 E(BOND)=20.518 E(ANGL)=19.313 | | E(DIHE)=3.842 E(IMPR)=6.535 E(VDW )=12.946 E(ELEC)=32.386 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=3.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20384.329 E(kin)=2795.367 temperature=125.929 | | Etotal =-23179.696 grad(E)=18.215 E(BOND)=1495.310 E(ANGL)=1041.970 | | E(DIHE)=4128.017 E(IMPR)=237.741 E(VDW )=1601.377 E(ELEC)=-31784.436 | | E(HARM)=0.000 E(CDIH)=6.546 E(NCS )=0.000 E(NOE )=93.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.778 E(kin)=41.164 temperature=1.854 | | Etotal =135.771 grad(E)=0.309 E(BOND)=28.940 E(ANGL)=33.200 | | E(DIHE)=7.584 E(IMPR)=10.517 E(VDW )=54.097 E(ELEC)=115.526 | | E(HARM)=0.000 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=4.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : 0.01036 0.01016 -0.00444 ang. mom. [amu A/ps] : 46893.87140 -72789.13935-168655.30857 kin. ener. [Kcal/mol] : 0.10247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-20945.396 E(kin)=2221.135 temperature=100.061 | | Etotal =-23166.531 grad(E)=18.308 E(BOND)=1511.805 E(ANGL)=1098.766 | | E(DIHE)=4122.282 E(IMPR)=248.279 E(VDW )=1540.663 E(ELEC)=-31780.997 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=87.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1044588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21579.725 E(kin)=2260.388 temperature=101.829 | | Etotal =-23840.113 grad(E)=16.306 E(BOND)=1370.778 E(ANGL)=881.473 | | E(DIHE)=4128.003 E(IMPR)=206.976 E(VDW )=1630.452 E(ELEC)=-32164.005 | | E(HARM)=0.000 E(CDIH)=6.766 E(NCS )=0.000 E(NOE )=99.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21354.918 E(kin)=2297.148 temperature=103.485 | | Etotal =-23652.066 grad(E)=16.771 E(BOND)=1375.180 E(ANGL)=946.611 | | E(DIHE)=4130.719 E(IMPR)=213.843 E(VDW )=1551.188 E(ELEC)=-31961.822 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=85.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=194.758 E(kin)=48.050 temperature=2.165 | | Etotal =158.245 grad(E)=0.416 E(BOND)=31.771 E(ANGL)=41.401 | | E(DIHE)=4.545 E(IMPR)=9.861 E(VDW )=29.585 E(ELEC)=119.117 | | E(HARM)=0.000 E(CDIH)=1.102 E(NCS )=0.000 E(NOE )=7.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21659.414 E(kin)=2232.533 temperature=100.574 | | Etotal =-23891.946 grad(E)=16.060 E(BOND)=1357.625 E(ANGL)=854.441 | | E(DIHE)=4127.606 E(IMPR)=199.570 E(VDW )=1755.680 E(ELEC)=-32289.190 | | E(HARM)=0.000 E(CDIH)=5.448 E(NCS )=0.000 E(NOE )=96.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21639.865 E(kin)=2228.454 temperature=100.390 | | Etotal =-23868.319 grad(E)=16.297 E(BOND)=1350.693 E(ANGL)=891.741 | | E(DIHE)=4134.479 E(IMPR)=202.404 E(VDW )=1708.399 E(ELEC)=-32254.430 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=93.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.031 E(kin)=19.401 temperature=0.874 | | Etotal =22.659 grad(E)=0.174 E(BOND)=22.848 E(ANGL)=19.549 | | E(DIHE)=4.142 E(IMPR)=5.491 E(VDW )=29.312 E(ELEC)=48.158 | | E(HARM)=0.000 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=5.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21497.392 E(kin)=2262.801 temperature=101.938 | | Etotal =-23760.192 grad(E)=16.534 E(BOND)=1362.936 E(ANGL)=919.176 | | E(DIHE)=4132.599 E(IMPR)=208.123 E(VDW )=1629.793 E(ELEC)=-32108.126 | | E(HARM)=0.000 E(CDIH)=5.817 E(NCS )=0.000 E(NOE )=89.489 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.763 E(kin)=50.223 temperature=2.263 | | Etotal =156.425 grad(E)=0.398 E(BOND)=30.259 E(ANGL)=42.436 | | E(DIHE)=4.737 E(IMPR)=9.819 E(VDW )=83.941 E(ELEC)=172.217 | | E(HARM)=0.000 E(CDIH)=1.268 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 | ------------------------------------------------------------------------------- NBONDS: found 1048187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21674.376 E(kin)=2245.822 temperature=101.173 | | Etotal =-23920.198 grad(E)=16.043 E(BOND)=1345.258 E(ANGL)=876.587 | | E(DIHE)=4139.014 E(IMPR)=197.273 E(VDW )=1771.020 E(ELEC)=-32343.092 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=90.016 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21680.782 E(kin)=2222.000 temperature=100.099 | | Etotal =-23902.782 grad(E)=16.243 E(BOND)=1348.145 E(ANGL)=879.701 | | E(DIHE)=4131.902 E(IMPR)=201.228 E(VDW )=1768.092 E(ELEC)=-32328.149 | | E(HARM)=0.000 E(CDIH)=5.380 E(NCS )=0.000 E(NOE )=90.920 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.963 E(kin)=15.511 temperature=0.699 | | Etotal =15.605 grad(E)=0.145 E(BOND)=21.319 E(ANGL)=15.876 | | E(DIHE)=3.623 E(IMPR)=6.895 E(VDW )=16.926 E(ELEC)=27.515 | | E(HARM)=0.000 E(CDIH)=1.137 E(NCS )=0.000 E(NOE )=2.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21558.522 E(kin)=2249.201 temperature=101.325 | | Etotal =-23807.722 grad(E)=16.437 E(BOND)=1358.006 E(ANGL)=906.018 | | E(DIHE)=4132.367 E(IMPR)=205.825 E(VDW )=1675.893 E(ELEC)=-32181.467 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=89.966 | | 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 150 steps ----------------------- | E(kin)+E(total)=183.952 E(kin)=46.170 temperature=2.080 | | Etotal =144.609 grad(E)=0.362 E(BOND)=28.470 E(ANGL)=40.384 | | E(DIHE)=4.409 E(IMPR)=9.523 E(VDW )=95.096 E(ELEC)=175.450 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=6.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1049116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21647.483 E(kin)=2222.710 temperature=100.131 | | Etotal =-23870.193 grad(E)=16.189 E(BOND)=1346.676 E(ANGL)=917.859 | | E(DIHE)=4139.801 E(IMPR)=205.814 E(VDW )=1660.984 E(ELEC)=-32229.727 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=84.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21673.048 E(kin)=2216.178 temperature=99.837 | | Etotal =-23889.227 grad(E)=16.263 E(BOND)=1345.613 E(ANGL)=890.123 | | E(DIHE)=4135.879 E(IMPR)=203.242 E(VDW )=1701.415 E(ELEC)=-32262.132 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=92.356 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.014 E(kin)=13.108 temperature=0.591 | | Etotal =18.669 grad(E)=0.142 E(BOND)=22.194 E(ANGL)=13.848 | | E(DIHE)=4.512 E(IMPR)=4.660 E(VDW )=28.645 E(ELEC)=35.267 | | E(HARM)=0.000 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=2.312 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21587.153 E(kin)=2240.945 temperature=100.953 | | Etotal =-23828.098 grad(E)=16.394 E(BOND)=1354.908 E(ANGL)=902.044 | | E(DIHE)=4133.245 E(IMPR)=205.179 E(VDW )=1682.273 E(ELEC)=-32201.633 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=90.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.922 E(kin)=42.967 temperature=1.936 | | Etotal =130.447 grad(E)=0.330 E(BOND)=27.565 E(ANGL)=36.310 | | E(DIHE)=4.689 E(IMPR)=8.642 E(VDW )=84.319 E(ELEC)=156.901 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=5.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : -0.00821 -0.00554 0.01457 ang. mom. [amu A/ps] : -19894.89591 60493.88274 -41156.17546 kin. ener. [Kcal/mol] : 0.13808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-22220.575 E(kin)=1649.618 temperature=74.314 | | Etotal =-23870.193 grad(E)=16.189 E(BOND)=1346.676 E(ANGL)=917.859 | | E(DIHE)=4139.801 E(IMPR)=205.814 E(VDW )=1660.984 E(ELEC)=-32229.727 | | E(HARM)=0.000 E(CDIH)=3.608 E(NCS )=0.000 E(NOE )=84.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1051982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22807.023 E(kin)=1686.599 temperature=75.980 | | Etotal =-24493.622 grad(E)=14.148 E(BOND)=1230.471 E(ANGL)=774.304 | | E(DIHE)=4132.134 E(IMPR)=163.292 E(VDW )=1744.170 E(ELEC)=-32625.292 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=84.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22582.567 E(kin)=1736.555 temperature=78.231 | | Etotal =-24319.122 grad(E)=14.567 E(BOND)=1241.714 E(ANGL)=785.183 | | E(DIHE)=4132.230 E(IMPR)=181.339 E(VDW )=1664.954 E(ELEC)=-32414.972 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=86.593 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.603 E(kin)=38.207 temperature=1.721 | | Etotal =154.031 grad(E)=0.469 E(BOND)=22.047 E(ANGL)=29.604 | | E(DIHE)=4.762 E(IMPR)=9.315 E(VDW )=27.755 E(ELEC)=121.978 | | E(HARM)=0.000 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=2.982 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1052972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22883.308 E(kin)=1674.086 temperature=75.416 | | Etotal =-24557.394 grad(E)=13.734 E(BOND)=1221.731 E(ANGL)=734.198 | | E(DIHE)=4114.967 E(IMPR)=170.462 E(VDW )=1833.308 E(ELEC)=-32729.159 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=91.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22859.508 E(kin)=1673.369 temperature=75.384 | | Etotal =-24532.877 grad(E)=14.010 E(BOND)=1214.099 E(ANGL)=753.151 | | E(DIHE)=4122.614 E(IMPR)=170.291 E(VDW )=1797.224 E(ELEC)=-32679.262 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=83.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.215 E(kin)=15.716 temperature=0.708 | | Etotal =24.031 grad(E)=0.234 E(BOND)=13.861 E(ANGL)=13.629 | | E(DIHE)=6.151 E(IMPR)=7.134 E(VDW )=16.864 E(ELEC)=28.465 | | E(HARM)=0.000 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=3.097 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-22721.038 E(kin)=1704.962 temperature=76.807 | | Etotal =-24425.999 grad(E)=14.288 E(BOND)=1227.907 E(ANGL)=769.167 | | E(DIHE)=4127.422 E(IMPR)=175.815 E(VDW )=1731.089 E(ELEC)=-32547.117 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=85.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.561 E(kin)=43.029 temperature=1.938 | | Etotal =153.540 grad(E)=0.464 E(BOND)=23.016 E(ANGL)=28.064 | | E(DIHE)=7.305 E(IMPR)=9.967 E(VDW )=70.009 E(ELEC)=159.081 | | E(HARM)=0.000 E(CDIH)=1.073 E(NCS )=0.000 E(NOE )=3.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1054715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22899.705 E(kin)=1686.217 temperature=75.963 | | Etotal =-24585.922 grad(E)=13.794 E(BOND)=1199.220 E(ANGL)=749.000 | | E(DIHE)=4116.340 E(IMPR)=171.769 E(VDW )=1761.120 E(ELEC)=-32671.234 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=84.218 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22896.641 E(kin)=1667.308 temperature=75.111 | | Etotal =-24563.949 grad(E)=13.933 E(BOND)=1213.348 E(ANGL)=749.691 | | E(DIHE)=4117.649 E(IMPR)=173.592 E(VDW )=1800.030 E(ELEC)=-32708.794 | | E(HARM)=0.000 E(CDIH)=4.658 E(NCS )=0.000 E(NOE )=85.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.786 E(kin)=9.976 temperature=0.449 | | Etotal =10.446 grad(E)=0.132 E(BOND)=13.375 E(ANGL)=8.726 | | E(DIHE)=2.725 E(IMPR)=5.018 E(VDW )=21.577 E(ELEC)=26.033 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=4.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22779.572 E(kin)=1692.411 temperature=76.242 | | Etotal =-24471.983 grad(E)=14.170 E(BOND)=1223.054 E(ANGL)=762.675 | | E(DIHE)=4124.164 E(IMPR)=175.074 E(VDW )=1754.069 E(ELEC)=-32601.009 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=85.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.554 E(kin)=39.781 temperature=1.792 | | Etotal =141.356 grad(E)=0.421 E(BOND)=21.445 E(ANGL)=25.194 | | E(DIHE)=7.699 E(IMPR)=8.702 E(VDW )=66.924 E(ELEC)=151.347 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=3.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1056249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1057147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22852.846 E(kin)=1643.160 temperature=74.023 | | Etotal =-24496.006 grad(E)=14.134 E(BOND)=1227.636 E(ANGL)=787.575 | | E(DIHE)=4096.333 E(IMPR)=177.941 E(VDW )=1768.077 E(ELEC)=-32643.872 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=85.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22880.935 E(kin)=1658.383 temperature=74.709 | | Etotal =-24539.318 grad(E)=13.958 E(BOND)=1211.101 E(ANGL)=763.401 | | E(DIHE)=4112.561 E(IMPR)=173.448 E(VDW )=1747.796 E(ELEC)=-32637.204 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=85.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.347 E(kin)=9.516 temperature=0.429 | | Etotal =20.230 grad(E)=0.109 E(BOND)=15.827 E(ANGL)=10.801 | | E(DIHE)=6.527 E(IMPR)=4.056 E(VDW )=10.956 E(ELEC)=22.351 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=3.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22804.913 E(kin)=1683.904 temperature=75.859 | | Etotal =-24488.816 grad(E)=14.117 E(BOND)=1220.066 E(ANGL)=762.856 | | E(DIHE)=4121.263 E(IMPR)=174.668 E(VDW )=1752.501 E(ELEC)=-32610.058 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=85.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.454 E(kin)=37.771 temperature=1.702 | | Etotal =126.248 grad(E)=0.380 E(BOND)=20.841 E(ANGL)=22.479 | | E(DIHE)=8.964 E(IMPR)=7.836 E(VDW )=58.280 E(ELEC)=132.476 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=3.699 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : 0.00595 0.00030 -0.00100 ang. mom. [amu A/ps] : -53498.20022 -21846.26625 43274.75324 kin. ener. [Kcal/mol] : 0.01622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-23392.792 E(kin)=1103.215 temperature=49.699 | | Etotal =-24496.006 grad(E)=14.134 E(BOND)=1227.636 E(ANGL)=787.575 | | E(DIHE)=4096.333 E(IMPR)=177.941 E(VDW )=1768.077 E(ELEC)=-32643.872 | | E(HARM)=0.000 E(CDIH)=4.853 E(NCS )=0.000 E(NOE )=85.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1057407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24007.257 E(kin)=1140.506 temperature=51.379 | | Etotal =-25147.764 grad(E)=11.513 E(BOND)=1077.906 E(ANGL)=629.952 | | E(DIHE)=4108.860 E(IMPR)=139.577 E(VDW )=1813.902 E(ELEC)=-33004.350 | | E(HARM)=0.000 E(CDIH)=3.363 E(NCS )=0.000 E(NOE )=83.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23786.846 E(kin)=1185.072 temperature=53.387 | | Etotal =-24971.918 grad(E)=12.051 E(BOND)=1098.942 E(ANGL)=663.442 | | E(DIHE)=4106.931 E(IMPR)=150.689 E(VDW )=1742.361 E(ELEC)=-32820.340 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=82.076 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.323 E(kin)=44.873 temperature=2.021 | | Etotal =152.542 grad(E)=0.561 E(BOND)=28.272 E(ANGL)=30.297 | | E(DIHE)=3.996 E(IMPR)=7.878 E(VDW )=31.702 E(ELEC)=111.258 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=1.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1057751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24091.191 E(kin)=1121.808 temperature=50.537 | | Etotal =-25212.999 grad(E)=11.228 E(BOND)=1077.208 E(ANGL)=607.944 | | E(DIHE)=4110.295 E(IMPR)=132.186 E(VDW )=1897.249 E(ELEC)=-33121.680 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=80.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24060.716 E(kin)=1119.384 temperature=50.427 | | Etotal =-25180.100 grad(E)=11.398 E(BOND)=1075.875 E(ANGL)=621.050 | | E(DIHE)=4111.878 E(IMPR)=138.181 E(VDW )=1839.471 E(ELEC)=-33053.225 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=82.827 | | 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)=23.562 E(kin)=13.964 temperature=0.629 | | Etotal =24.010 grad(E)=0.182 E(BOND)=12.846 E(ANGL)=10.380 | | E(DIHE)=3.532 E(IMPR)=3.758 E(VDW )=29.586 E(ELEC)=39.774 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=2.707 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-23923.781 E(kin)=1152.228 temperature=51.907 | | Etotal =-25076.009 grad(E)=11.724 E(BOND)=1087.409 E(ANGL)=642.246 | | E(DIHE)=4109.405 E(IMPR)=144.435 E(VDW )=1790.916 E(ELEC)=-32936.783 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=82.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=191.243 E(kin)=46.723 temperature=2.105 | | Etotal =150.857 grad(E)=0.530 E(BOND)=24.803 E(ANGL)=31.018 | | E(DIHE)=4.510 E(IMPR)=8.786 E(VDW )=57.426 E(ELEC)=143.314 | | E(HARM)=0.000 E(CDIH)=0.977 E(NCS )=0.000 E(NOE )=2.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1058789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24083.726 E(kin)=1102.011 temperature=49.645 | | Etotal =-25185.737 grad(E)=11.424 E(BOND)=1075.225 E(ANGL)=635.409 | | E(DIHE)=4113.346 E(IMPR)=135.533 E(VDW )=1846.720 E(ELEC)=-33078.123 | | E(HARM)=0.000 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=81.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24095.589 E(kin)=1108.762 temperature=49.949 | | Etotal =-25204.352 grad(E)=11.321 E(BOND)=1072.766 E(ANGL)=620.141 | | E(DIHE)=4109.348 E(IMPR)=136.452 E(VDW )=1867.630 E(ELEC)=-33095.018 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=80.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.680 E(kin)=9.850 temperature=0.444 | | Etotal =11.597 grad(E)=0.144 E(BOND)=10.489 E(ANGL)=7.874 | | E(DIHE)=3.602 E(IMPR)=3.473 E(VDW )=14.624 E(ELEC)=16.268 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=1.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23981.051 E(kin)=1137.739 temperature=51.254 | | Etotal =-25118.790 grad(E)=11.590 E(BOND)=1082.528 E(ANGL)=634.877 | | E(DIHE)=4109.386 E(IMPR)=141.774 E(VDW )=1816.487 E(ELEC)=-32989.528 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=81.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.924 E(kin)=43.675 temperature=1.968 | | Etotal =137.394 grad(E)=0.480 E(BOND)=22.236 E(ANGL)=27.761 | | E(DIHE)=4.229 E(IMPR)=8.346 E(VDW )=59.813 E(ELEC)=139.086 | | E(HARM)=0.000 E(CDIH)=0.943 E(NCS )=0.000 E(NOE )=2.474 | | 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 1059583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24048.382 E(kin)=1090.147 temperature=49.110 | | Etotal =-25138.530 grad(E)=11.579 E(BOND)=1089.146 E(ANGL)=650.515 | | E(DIHE)=4115.910 E(IMPR)=140.511 E(VDW )=1779.761 E(ELEC)=-33002.552 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=82.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24064.001 E(kin)=1105.437 temperature=49.799 | | Etotal =-25169.438 grad(E)=11.392 E(BOND)=1072.901 E(ANGL)=628.152 | | E(DIHE)=4111.800 E(IMPR)=140.267 E(VDW )=1805.153 E(ELEC)=-33014.187 | | E(HARM)=0.000 E(CDIH)=3.476 E(NCS )=0.000 E(NOE )=83.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.345 E(kin)=8.269 temperature=0.373 | | Etotal =13.491 grad(E)=0.115 E(BOND)=9.810 E(ANGL)=9.219 | | E(DIHE)=4.903 E(IMPR)=2.664 E(VDW )=18.875 E(ELEC)=23.004 | | E(HARM)=0.000 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=3.279 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24001.788 E(kin)=1129.664 temperature=50.891 | | Etotal =-25131.452 grad(E)=11.540 E(BOND)=1080.121 E(ANGL)=633.196 | | E(DIHE)=4109.989 E(IMPR)=141.397 E(VDW )=1813.654 E(ELEC)=-32995.693 | | E(HARM)=0.000 E(CDIH)=3.903 E(NCS )=0.000 E(NOE )=81.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.634 E(kin)=40.539 temperature=1.826 | | Etotal =121.179 grad(E)=0.428 E(BOND)=20.304 E(ANGL)=24.652 | | E(DIHE)=4.530 E(IMPR)=7.378 E(VDW )=52.880 E(ELEC)=121.471 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=2.761 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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 7447 SELRPN: 1477 atoms have been selected out of 7447 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 7447 SELRPN: 1477 atoms have been selected out of 7447 SELRPN: 1477 atoms have been selected out of 7447 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 SELRPN: 7447 atoms have been selected out of 7447 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 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 SELRPN: 8 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 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 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 SELRPN: 26 atoms have been selected out of 7447 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 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 SELRPN: 2 atoms have been selected out of 7447 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 170 atoms have been selected out of 7447 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 SELRPN: 188 atoms have been selected out of 7447 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7447 atoms have been selected out of 7447 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= 22341 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 velocity [A/ps] : 0.00121 -0.00738 0.00479 ang. mom. [amu A/ps] : -16995.15571-107099.37940 -13728.91984 kin. ener. [Kcal/mol] : 0.03505 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 30.17304 3.85840 -12.50901 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)=-24572.965 E(kin)=565.565 temperature=25.478 | | Etotal =-25138.530 grad(E)=11.579 E(BOND)=1089.146 E(ANGL)=650.515 | | E(DIHE)=4115.910 E(IMPR)=140.511 E(VDW )=1779.761 E(ELEC)=-33002.552 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=82.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25192.660 E(kin)=574.290 temperature=25.871 | | Etotal =-25766.951 grad(E)=8.055 E(BOND)=937.780 E(ANGL)=508.320 | | E(DIHE)=4106.069 E(IMPR)=109.967 E(VDW )=1858.154 E(ELEC)=-33368.411 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=77.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24974.711 E(kin)=630.064 temperature=28.384 | | Etotal =-25604.776 grad(E)=8.741 E(BOND)=955.183 E(ANGL)=528.795 | | E(DIHE)=4108.061 E(IMPR)=114.833 E(VDW )=1772.847 E(ELEC)=-33168.143 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=80.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.510 E(kin)=44.144 temperature=1.989 | | Etotal =149.145 grad(E)=0.720 E(BOND)=24.705 E(ANGL)=33.712 | | E(DIHE)=3.575 E(IMPR)=6.505 E(VDW )=37.024 E(ELEC)=114.053 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=2.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1060448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25268.639 E(kin)=557.302 temperature=25.106 | | Etotal =-25825.941 grad(E)=7.702 E(BOND)=942.125 E(ANGL)=480.292 | | E(DIHE)=4103.068 E(IMPR)=106.872 E(VDW )=1927.456 E(ELEC)=-33461.972 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=73.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25239.551 E(kin)=563.692 temperature=25.394 | | Etotal =-25803.243 grad(E)=7.872 E(BOND)=932.458 E(ANGL)=496.703 | | E(DIHE)=4104.052 E(IMPR)=106.609 E(VDW )=1908.508 E(ELEC)=-33429.003 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=74.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.907 E(kin)=10.466 temperature=0.471 | | Etotal =19.053 grad(E)=0.219 E(BOND)=12.635 E(ANGL)=8.347 | | E(DIHE)=2.162 E(IMPR)=3.381 E(VDW )=19.840 E(ELEC)=30.236 | | E(HARM)=0.000 E(CDIH)=0.385 E(NCS )=0.000 E(NOE )=2.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25107.131 E(kin)=596.878 temperature=26.889 | | Etotal =-25704.009 grad(E)=8.306 E(BOND)=943.821 E(ANGL)=512.749 | | E(DIHE)=4106.056 E(IMPR)=110.721 E(VDW )=1840.678 E(ELEC)=-33298.573 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=77.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.420 E(kin)=46.157 temperature=2.079 | | Etotal =145.434 grad(E)=0.687 E(BOND)=22.674 E(ANGL)=29.335 | | E(DIHE)=3.570 E(IMPR)=6.617 E(VDW )=74.048 E(ELEC)=154.833 | | E(HARM)=0.000 E(CDIH)=0.766 E(NCS )=0.000 E(NOE )=3.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1061610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1062042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25260.338 E(kin)=564.828 temperature=25.445 | | Etotal =-25825.166 grad(E)=7.695 E(BOND)=936.964 E(ANGL)=487.063 | | E(DIHE)=4102.936 E(IMPR)=101.983 E(VDW )=1899.269 E(ELEC)=-33436.650 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=80.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25269.444 E(kin)=554.173 temperature=24.965 | | Etotal =-25823.617 grad(E)=7.770 E(BOND)=928.656 E(ANGL)=493.226 | | E(DIHE)=4103.546 E(IMPR)=104.857 E(VDW )=1922.117 E(ELEC)=-33455.134 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=76.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.198 E(kin)=7.781 temperature=0.351 | | Etotal =8.946 grad(E)=0.131 E(BOND)=11.398 E(ANGL)=5.106 | | E(DIHE)=1.914 E(IMPR)=2.862 E(VDW )=9.371 E(ELEC)=15.199 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=2.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25161.236 E(kin)=582.643 temperature=26.248 | | Etotal =-25743.879 grad(E)=8.127 E(BOND)=938.766 E(ANGL)=506.241 | | E(DIHE)=4105.220 E(IMPR)=108.766 E(VDW )=1867.824 E(ELEC)=-33350.760 | | E(HARM)=0.000 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=76.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.108 E(kin)=42.962 temperature=1.935 | | Etotal =131.554 grad(E)=0.620 E(BOND)=20.908 E(ANGL)=25.828 | | E(DIHE)=3.334 E(IMPR)=6.290 E(VDW )=71.823 E(ELEC)=146.649 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=3.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1062887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25232.669 E(kin)=537.732 temperature=24.224 | | Etotal =-25770.402 grad(E)=8.148 E(BOND)=947.416 E(ANGL)=522.592 | | E(DIHE)=4088.184 E(IMPR)=108.705 E(VDW )=1862.665 E(ELEC)=-33380.544 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=77.625 | | 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)=-25250.401 E(kin)=551.162 temperature=24.829 | | Etotal =-25801.563 grad(E)=7.836 E(BOND)=929.154 E(ANGL)=499.431 | | E(DIHE)=4099.765 E(IMPR)=107.807 E(VDW )=1878.403 E(ELEC)=-33395.336 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=76.281 | | 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)=8.280 E(kin)=5.716 temperature=0.258 | | Etotal =11.327 grad(E)=0.102 E(BOND)=12.276 E(ANGL)=7.905 | | E(DIHE)=3.885 E(IMPR)=2.065 E(VDW )=11.911 E(ELEC)=19.730 | | E(HARM)=0.000 E(CDIH)=0.408 E(NCS )=0.000 E(NOE )=2.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25183.527 E(kin)=574.773 temperature=25.893 | | Etotal =-25758.300 grad(E)=8.055 E(BOND)=936.363 E(ANGL)=504.539 | | E(DIHE)=4103.856 E(IMPR)=108.526 E(VDW )=1870.469 E(ELEC)=-33361.904 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=76.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.187 E(kin)=39.728 temperature=1.790 | | Etotal =116.772 grad(E)=0.554 E(BOND)=19.567 E(ANGL)=22.905 | | E(DIHE)=4.206 E(IMPR)=5.559 E(VDW )=62.653 E(ELEC)=128.839 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=3.236 | | 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] : 30.17304 3.85840 -12.50901 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= 22341 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25770.402 grad(E)=8.148 E(BOND)=947.416 E(ANGL)=522.592 | | E(DIHE)=4088.184 E(IMPR)=108.705 E(VDW )=1862.665 E(ELEC)=-33380.544 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=77.625 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-25778.453 grad(E)=7.956 E(BOND)=943.513 E(ANGL)=519.209 | | E(DIHE)=4088.256 E(IMPR)=107.966 E(VDW )=1862.545 E(ELEC)=-33380.503 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=77.621 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-25842.277 grad(E)=6.326 E(BOND)=911.922 E(ANGL)=492.424 | | E(DIHE)=4088.937 E(IMPR)=102.618 E(VDW )=1861.529 E(ELEC)=-33380.131 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=77.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25943.237 grad(E)=4.729 E(BOND)=850.937 E(ANGL)=450.676 | | E(DIHE)=4091.936 E(IMPR)=102.873 E(VDW )=1858.729 E(ELEC)=-33378.810 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=77.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25971.417 grad(E)=6.874 E(BOND)=821.893 E(ANGL)=439.491 | | E(DIHE)=4093.123 E(IMPR)=116.375 E(VDW )=1855.649 E(ELEC)=-33377.992 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=77.282 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25981.638 grad(E)=4.241 E(BOND)=828.574 E(ANGL)=442.174 | | E(DIHE)=4092.659 E(IMPR)=96.450 E(VDW )=1856.624 E(ELEC)=-33378.272 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=77.360 | | 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= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-26023.194 grad(E)=2.568 E(BOND)=810.674 E(ANGL)=431.182 | | E(DIHE)=4091.994 E(IMPR)=88.100 E(VDW )=1854.126 E(ELEC)=-33379.034 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=77.091 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-26028.823 grad(E)=3.220 E(BOND)=808.226 E(ANGL)=428.527 | | E(DIHE)=4091.736 E(IMPR)=89.541 E(VDW )=1852.964 E(ELEC)=-33379.443 | | E(HARM)=0.000 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=76.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-26036.688 grad(E)=4.979 E(BOND)=804.243 E(ANGL)=423.556 | | E(DIHE)=4091.102 E(IMPR)=97.272 E(VDW )=1850.259 E(ELEC)=-33382.272 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=76.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-26044.723 grad(E)=2.585 E(BOND)=804.530 E(ANGL)=424.717 | | E(DIHE)=4091.303 E(IMPR)=85.162 E(VDW )=1851.325 E(ELEC)=-33381.093 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=76.711 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-26060.611 grad(E)=1.982 E(BOND)=799.315 E(ANGL)=420.289 | | E(DIHE)=4091.344 E(IMPR)=82.622 E(VDW )=1849.775 E(ELEC)=-33383.019 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=76.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-26067.548 grad(E)=3.070 E(BOND)=796.593 E(ANGL)=417.041 | | E(DIHE)=4091.541 E(IMPR)=85.769 E(VDW )=1848.036 E(ELEC)=-33385.388 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=76.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-26086.132 grad(E)=3.261 E(BOND)=793.784 E(ANGL)=411.770 | | E(DIHE)=4091.540 E(IMPR)=85.348 E(VDW )=1844.767 E(ELEC)=-33391.488 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=75.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-26086.795 grad(E)=2.709 E(BOND)=793.521 E(ANGL)=412.130 | | E(DIHE)=4091.514 E(IMPR)=83.103 E(VDW )=1845.223 E(ELEC)=-33390.536 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=75.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-26104.432 grad(E)=1.955 E(BOND)=790.784 E(ANGL)=408.068 | | E(DIHE)=4091.779 E(IMPR)=81.305 E(VDW )=1843.063 E(ELEC)=-33396.887 | | E(HARM)=0.000 E(CDIH)=2.452 E(NCS )=0.000 E(NOE )=75.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-26105.008 grad(E)=2.304 E(BOND)=790.966 E(ANGL)=407.728 | | E(DIHE)=4091.879 E(IMPR)=82.696 E(VDW )=1842.660 E(ELEC)=-33398.253 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=74.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-26122.987 grad(E)=1.744 E(BOND)=790.679 E(ANGL)=404.155 | | E(DIHE)=4091.631 E(IMPR)=80.409 E(VDW )=1840.610 E(ELEC)=-33407.155 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=74.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-26125.736 grad(E)=2.404 E(BOND)=792.836 E(ANGL)=403.541 | | E(DIHE)=4091.691 E(IMPR)=82.385 E(VDW )=1839.646 E(ELEC)=-33412.226 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=74.025 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-26145.851 grad(E)=2.680 E(BOND)=795.436 E(ANGL)=400.710 | | E(DIHE)=4092.426 E(IMPR)=84.623 E(VDW )=1836.794 E(ELEC)=-33431.451 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=73.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-26145.869 grad(E)=2.603 E(BOND)=795.213 E(ANGL)=400.666 | | E(DIHE)=4092.401 E(IMPR)=84.271 E(VDW )=1836.857 E(ELEC)=-33430.902 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=73.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-26157.707 grad(E)=3.322 E(BOND)=801.223 E(ANGL)=400.842 | | E(DIHE)=4093.759 E(IMPR)=87.139 E(VDW )=1835.159 E(ELEC)=-33450.870 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=72.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-26160.128 grad(E)=2.227 E(BOND)=798.181 E(ANGL)=400.085 | | E(DIHE)=4093.313 E(IMPR)=82.660 E(VDW )=1835.507 E(ELEC)=-33445.058 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=72.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-26172.188 grad(E)=1.856 E(BOND)=799.256 E(ANGL)=397.953 | | E(DIHE)=4093.484 E(IMPR)=81.635 E(VDW )=1834.843 E(ELEC)=-33454.193 | | E(HARM)=0.000 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=72.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-26172.486 grad(E)=2.158 E(BOND)=799.988 E(ANGL)=397.823 | | E(DIHE)=4093.530 E(IMPR)=82.487 E(VDW )=1834.770 E(ELEC)=-33455.869 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=72.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-26179.262 grad(E)=2.523 E(BOND)=803.371 E(ANGL)=396.408 | | E(DIHE)=4093.549 E(IMPR)=82.680 E(VDW )=1834.388 E(ELEC)=-33464.325 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=72.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-26180.683 grad(E)=1.664 E(BOND)=801.690 E(ANGL)=396.397 | | E(DIHE)=4093.522 E(IMPR)=80.430 E(VDW )=1834.434 E(ELEC)=-33461.844 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=72.481 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-26187.786 grad(E)=1.347 E(BOND)=800.681 E(ANGL)=394.764 | | E(DIHE)=4093.549 E(IMPR)=79.327 E(VDW )=1834.182 E(ELEC)=-33465.032 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=72.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-26189.669 grad(E)=2.049 E(BOND)=800.749 E(ANGL)=393.956 | | E(DIHE)=4093.610 E(IMPR)=80.851 E(VDW )=1834.068 E(ELEC)=-33467.715 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=72.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-26198.844 grad(E)=1.944 E(BOND)=799.645 E(ANGL)=392.571 | | E(DIHE)=4093.844 E(IMPR)=80.446 E(VDW )=1833.939 E(ELEC)=-33474.310 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=72.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-26198.848 grad(E)=1.985 E(BOND)=799.656 E(ANGL)=392.568 | | E(DIHE)=4093.849 E(IMPR)=80.561 E(VDW )=1833.942 E(ELEC)=-33474.451 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=72.601 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-26209.590 grad(E)=1.345 E(BOND)=797.489 E(ANGL)=392.026 | | E(DIHE)=4093.976 E(IMPR)=78.977 E(VDW )=1834.422 E(ELEC)=-33481.593 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=72.788 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-26210.282 grad(E)=1.663 E(BOND)=797.505 E(ANGL)=392.318 | | E(DIHE)=4094.055 E(IMPR)=79.919 E(VDW )=1834.680 E(ELEC)=-33483.918 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=72.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-26218.583 grad(E)=1.495 E(BOND)=795.453 E(ANGL)=392.162 | | E(DIHE)=4093.659 E(IMPR)=79.821 E(VDW )=1835.470 E(ELEC)=-33490.372 | | E(HARM)=0.000 E(CDIH)=2.228 E(NCS )=0.000 E(NOE )=72.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-26218.593 grad(E)=1.549 E(BOND)=795.467 E(ANGL)=392.200 | | E(DIHE)=4093.646 E(IMPR)=79.966 E(VDW )=1835.508 E(ELEC)=-33490.610 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=73.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-26223.523 grad(E)=1.950 E(BOND)=794.613 E(ANGL)=391.802 | | E(DIHE)=4093.198 E(IMPR)=81.073 E(VDW )=1836.474 E(ELEC)=-33495.994 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=73.024 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-26224.073 grad(E)=1.434 E(BOND)=794.494 E(ANGL)=391.682 | | E(DIHE)=4093.295 E(IMPR)=79.668 E(VDW )=1836.208 E(ELEC)=-33494.702 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=73.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-26230.167 grad(E)=1.286 E(BOND)=793.231 E(ANGL)=390.660 | | E(DIHE)=4092.930 E(IMPR)=79.208 E(VDW )=1837.038 E(ELEC)=-33498.555 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=72.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-26230.767 grad(E)=1.730 E(BOND)=793.137 E(ANGL)=390.540 | | E(DIHE)=4092.788 E(IMPR)=80.163 E(VDW )=1837.444 E(ELEC)=-33500.195 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=72.980 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-26236.868 grad(E)=1.896 E(BOND)=793.043 E(ANGL)=389.674 | | E(DIHE)=4092.809 E(IMPR)=80.484 E(VDW )=1839.049 E(ELEC)=-33507.296 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=73.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-26236.917 grad(E)=1.736 E(BOND)=792.957 E(ANGL)=389.681 | | E(DIHE)=4092.806 E(IMPR)=80.089 E(VDW )=1838.905 E(ELEC)=-33506.720 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=73.006 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-26244.423 grad(E)=1.149 E(BOND)=793.649 E(ANGL)=389.179 | | E(DIHE)=4092.863 E(IMPR)=78.836 E(VDW )=1840.623 E(ELEC)=-33514.920 | | E(HARM)=0.000 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=73.136 | | 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= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-26244.808 grad(E)=1.390 E(BOND)=794.277 E(ANGL)=389.329 | | E(DIHE)=4092.894 E(IMPR)=79.397 E(VDW )=1841.169 E(ELEC)=-33517.235 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=73.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-26251.060 grad(E)=1.298 E(BOND)=794.586 E(ANGL)=388.898 | | E(DIHE)=4092.405 E(IMPR)=79.287 E(VDW )=1842.695 E(ELEC)=-33524.460 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=73.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-26251.425 grad(E)=1.642 E(BOND)=795.079 E(ANGL)=389.000 | | E(DIHE)=4092.264 E(IMPR)=80.102 E(VDW )=1843.210 E(ELEC)=-33526.671 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=73.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-26256.462 grad(E)=1.693 E(BOND)=796.939 E(ANGL)=388.435 | | E(DIHE)=4092.431 E(IMPR)=79.904 E(VDW )=1845.624 E(ELEC)=-33535.697 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=73.653 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-26256.767 grad(E)=1.329 E(BOND)=796.331 E(ANGL)=388.388 | | E(DIHE)=4092.391 E(IMPR)=79.123 E(VDW )=1845.126 E(ELEC)=-33533.962 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=73.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-26261.608 grad(E)=1.004 E(BOND)=796.415 E(ANGL)=386.966 | | E(DIHE)=4092.574 E(IMPR)=78.371 E(VDW )=1846.490 E(ELEC)=-33538.331 | | E(HARM)=0.000 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=73.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-26262.444 grad(E)=1.403 E(BOND)=797.091 E(ANGL)=386.438 | | E(DIHE)=4092.705 E(IMPR)=78.985 E(VDW )=1847.402 E(ELEC)=-33541.040 | | E(HARM)=0.000 E(CDIH)=2.287 E(NCS )=0.000 E(NOE )=73.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-26266.111 grad(E)=1.777 E(BOND)=798.855 E(ANGL)=385.038 | | E(DIHE)=4092.940 E(IMPR)=79.354 E(VDW )=1850.116 E(ELEC)=-33548.427 | | E(HARM)=0.000 E(CDIH)=2.309 E(NCS )=0.000 E(NOE )=73.703 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-26266.637 grad(E)=1.260 E(BOND)=798.113 E(ANGL)=385.241 | | E(DIHE)=4092.872 E(IMPR)=78.271 E(VDW )=1849.373 E(ELEC)=-33546.502 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=73.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-26270.917 grad(E)=1.031 E(BOND)=798.288 E(ANGL)=384.471 | | E(DIHE)=4092.939 E(IMPR)=77.808 E(VDW )=1851.129 E(ELEC)=-33551.502 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=73.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-26271.244 grad(E)=1.328 E(BOND)=798.646 E(ANGL)=384.385 | | E(DIHE)=4092.975 E(IMPR)=78.315 E(VDW )=1851.798 E(ELEC)=-33553.310 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=73.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-26274.664 grad(E)=1.754 E(BOND)=798.397 E(ANGL)=384.440 | | E(DIHE)=4092.721 E(IMPR)=79.264 E(VDW )=1854.476 E(ELEC)=-33559.834 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=73.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-26274.907 grad(E)=1.368 E(BOND)=798.296 E(ANGL)=384.320 | | E(DIHE)=4092.768 E(IMPR)=78.420 E(VDW )=1853.907 E(ELEC)=-33558.501 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=73.569 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-26279.418 grad(E)=0.982 E(BOND)=796.873 E(ANGL)=384.317 | | E(DIHE)=4092.554 E(IMPR)=77.940 E(VDW )=1856.077 E(ELEC)=-33562.896 | | E(HARM)=0.000 E(CDIH)=2.289 E(NCS )=0.000 E(NOE )=73.430 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-26279.673 grad(E)=1.210 E(BOND)=796.696 E(ANGL)=384.485 | | E(DIHE)=4092.502 E(IMPR)=78.418 E(VDW )=1856.764 E(ELEC)=-33564.215 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=73.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-26284.094 grad(E)=0.901 E(BOND)=794.808 E(ANGL)=384.119 | | E(DIHE)=4092.546 E(IMPR)=77.807 E(VDW )=1859.021 E(ELEC)=-33567.771 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=73.152 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-26284.252 grad(E)=1.071 E(BOND)=794.616 E(ANGL)=384.186 | | E(DIHE)=4092.568 E(IMPR)=78.081 E(VDW )=1859.562 E(ELEC)=-33568.578 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=73.100 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-26286.836 grad(E)=1.430 E(BOND)=793.650 E(ANGL)=383.995 | | E(DIHE)=4092.390 E(IMPR)=78.994 E(VDW )=1861.700 E(ELEC)=-33572.548 | | E(HARM)=0.000 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=72.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-26287.056 grad(E)=1.092 E(BOND)=793.705 E(ANGL)=383.934 | | E(DIHE)=4092.425 E(IMPR)=78.295 E(VDW )=1861.217 E(ELEC)=-33571.682 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=72.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-26290.079 grad(E)=0.882 E(BOND)=793.621 E(ANGL)=383.770 | | E(DIHE)=4092.396 E(IMPR)=77.933 E(VDW )=1862.894 E(ELEC)=-33575.550 | | E(HARM)=0.000 E(CDIH)=2.224 E(NCS )=0.000 E(NOE )=72.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-26290.097 grad(E)=0.953 E(BOND)=793.678 E(ANGL)=383.795 | | E(DIHE)=4092.396 E(IMPR)=78.025 E(VDW )=1863.042 E(ELEC)=-33575.877 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=72.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-26292.722 grad(E)=1.010 E(BOND)=793.632 E(ANGL)=383.886 | | E(DIHE)=4092.322 E(IMPR)=77.939 E(VDW )=1864.552 E(ELEC)=-33579.738 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=72.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-26292.771 grad(E)=1.158 E(BOND)=793.696 E(ANGL)=383.949 | | E(DIHE)=4092.313 E(IMPR)=78.154 E(VDW )=1864.797 E(ELEC)=-33580.342 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=72.413 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-26295.823 grad(E)=0.887 E(BOND)=794.027 E(ANGL)=383.966 | | E(DIHE)=4092.360 E(IMPR)=77.552 E(VDW )=1866.569 E(ELEC)=-33584.815 | | E(HARM)=0.000 E(CDIH)=2.259 E(NCS )=0.000 E(NOE )=72.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-26295.885 grad(E)=1.015 E(BOND)=794.181 E(ANGL)=384.040 | | E(DIHE)=4092.371 E(IMPR)=77.702 E(VDW )=1866.872 E(ELEC)=-33585.550 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=72.235 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-26298.594 grad(E)=1.002 E(BOND)=794.336 E(ANGL)=383.371 | | E(DIHE)=4092.407 E(IMPR)=77.527 E(VDW )=1868.460 E(ELEC)=-33589.085 | | E(HARM)=0.000 E(CDIH)=2.208 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-26298.641 grad(E)=1.144 E(BOND)=794.435 E(ANGL)=383.318 | | E(DIHE)=4092.416 E(IMPR)=77.724 E(VDW )=1868.710 E(ELEC)=-33589.620 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=72.175 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-26301.048 grad(E)=1.014 E(BOND)=795.450 E(ANGL)=382.432 | | E(DIHE)=4092.490 E(IMPR)=77.326 E(VDW )=1870.653 E(ELEC)=-33593.764 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=72.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-26301.088 grad(E)=0.891 E(BOND)=795.269 E(ANGL)=382.489 | | E(DIHE)=4092.480 E(IMPR)=77.183 E(VDW )=1870.427 E(ELEC)=-33593.298 | | E(HARM)=0.000 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=72.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-26303.256 grad(E)=0.631 E(BOND)=795.812 E(ANGL)=381.688 | | E(DIHE)=4092.608 E(IMPR)=76.720 E(VDW )=1871.595 E(ELEC)=-33596.100 | | E(HARM)=0.000 E(CDIH)=2.180 E(NCS )=0.000 E(NOE )=72.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-26303.845 grad(E)=0.889 E(BOND)=796.612 E(ANGL)=381.208 | | E(DIHE)=4092.740 E(IMPR)=76.988 E(VDW )=1872.634 E(ELEC)=-33598.507 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=72.291 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-26306.550 grad(E)=0.977 E(BOND)=797.861 E(ANGL)=380.756 | | E(DIHE)=4092.641 E(IMPR)=76.733 E(VDW )=1875.168 E(ELEC)=-33604.283 | | E(HARM)=0.000 E(CDIH)=2.179 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-26306.551 grad(E)=0.961 E(BOND)=797.831 E(ANGL)=380.756 | | E(DIHE)=4092.642 E(IMPR)=76.715 E(VDW )=1875.127 E(ELEC)=-33604.193 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=72.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-26308.483 grad(E)=1.250 E(BOND)=798.420 E(ANGL)=380.635 | | E(DIHE)=4092.773 E(IMPR)=76.862 E(VDW )=1877.587 E(ELEC)=-33609.400 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=72.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-26308.655 grad(E)=0.948 E(BOND)=798.186 E(ANGL)=380.587 | | E(DIHE)=4092.739 E(IMPR)=76.428 E(VDW )=1877.025 E(ELEC)=-33608.244 | | E(HARM)=0.000 E(CDIH)=2.145 E(NCS )=0.000 E(NOE )=72.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-26310.897 grad(E)=0.861 E(BOND)=797.754 E(ANGL)=380.251 | | E(DIHE)=4092.847 E(IMPR)=76.292 E(VDW )=1878.775 E(ELEC)=-33611.492 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=72.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-26310.917 grad(E)=0.946 E(BOND)=797.758 E(ANGL)=380.251 | | E(DIHE)=4092.860 E(IMPR)=76.398 E(VDW )=1878.966 E(ELEC)=-33611.833 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=72.560 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-26312.688 grad(E)=1.090 E(BOND)=797.050 E(ANGL)=379.771 | | E(DIHE)=4093.016 E(IMPR)=76.624 E(VDW )=1880.994 E(ELEC)=-33614.894 | | E(HARM)=0.000 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=72.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-26312.773 grad(E)=0.883 E(BOND)=797.109 E(ANGL)=379.812 | | E(DIHE)=4092.986 E(IMPR)=76.313 E(VDW )=1880.627 E(ELEC)=-33614.356 | | E(HARM)=0.000 E(CDIH)=2.160 E(NCS )=0.000 E(NOE )=72.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-26314.920 grad(E)=0.671 E(BOND)=796.349 E(ANGL)=379.279 | | E(DIHE)=4093.099 E(IMPR)=76.031 E(VDW )=1882.156 E(ELEC)=-33616.573 | | E(HARM)=0.000 E(CDIH)=2.204 E(NCS )=0.000 E(NOE )=72.536 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-26315.181 grad(E)=0.901 E(BOND)=796.199 E(ANGL)=379.157 | | E(DIHE)=4093.163 E(IMPR)=76.278 E(VDW )=1882.932 E(ELEC)=-33617.660 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=72.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-26316.240 grad(E)=1.375 E(BOND)=795.914 E(ANGL)=379.055 | | E(DIHE)=4093.364 E(IMPR)=77.007 E(VDW )=1885.397 E(ELEC)=-33621.666 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=72.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-26316.724 grad(E)=0.820 E(BOND)=795.883 E(ANGL)=379.002 | | E(DIHE)=4093.287 E(IMPR)=76.132 E(VDW )=1884.494 E(ELEC)=-33620.230 | | E(HARM)=0.000 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=72.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-26318.491 grad(E)=0.534 E(BOND)=795.640 E(ANGL)=379.196 | | E(DIHE)=4093.450 E(IMPR)=75.693 E(VDW )=1885.779 E(ELEC)=-33622.866 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=72.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-26318.789 grad(E)=0.699 E(BOND)=795.723 E(ANGL)=379.467 | | E(DIHE)=4093.559 E(IMPR)=75.783 E(VDW )=1886.587 E(ELEC)=-33624.479 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=72.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-26320.522 grad(E)=0.708 E(BOND)=795.637 E(ANGL)=379.495 | | E(DIHE)=4093.487 E(IMPR)=75.732 E(VDW )=1888.270 E(ELEC)=-33627.648 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=72.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-26320.566 grad(E)=0.829 E(BOND)=795.688 E(ANGL)=379.540 | | E(DIHE)=4093.477 E(IMPR)=75.882 E(VDW )=1888.589 E(ELEC)=-33628.235 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=72.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-26322.341 grad(E)=0.785 E(BOND)=795.832 E(ANGL)=379.367 | | E(DIHE)=4093.321 E(IMPR)=75.626 E(VDW )=1890.775 E(ELEC)=-33631.710 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=72.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-26322.341 grad(E)=0.784 E(BOND)=795.832 E(ANGL)=379.367 | | E(DIHE)=4093.321 E(IMPR)=75.625 E(VDW )=1890.773 E(ELEC)=-33631.707 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=72.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-26324.056 grad(E)=0.801 E(BOND)=796.102 E(ANGL)=379.176 | | E(DIHE)=4093.218 E(IMPR)=75.589 E(VDW )=1892.867 E(ELEC)=-33635.390 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=72.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-26324.067 grad(E)=0.867 E(BOND)=796.156 E(ANGL)=379.179 | | E(DIHE)=4093.211 E(IMPR)=75.667 E(VDW )=1893.051 E(ELEC)=-33635.707 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=72.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-26325.320 grad(E)=1.001 E(BOND)=797.056 E(ANGL)=379.369 | | E(DIHE)=4092.973 E(IMPR)=76.064 E(VDW )=1895.513 E(ELEC)=-33640.573 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=72.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-26325.422 grad(E)=0.763 E(BOND)=796.802 E(ANGL)=379.286 | | E(DIHE)=4093.022 E(IMPR)=75.723 E(VDW )=1894.977 E(ELEC)=-33639.529 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=72.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-26326.905 grad(E)=0.519 E(BOND)=797.439 E(ANGL)=379.321 | | E(DIHE)=4092.830 E(IMPR)=75.616 E(VDW )=1896.525 E(ELEC)=-33642.861 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=72.068 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-26327.218 grad(E)=0.701 E(BOND)=798.092 E(ANGL)=379.481 | | E(DIHE)=4092.704 E(IMPR)=75.913 E(VDW )=1897.653 E(ELEC)=-33645.242 | | E(HARM)=0.000 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=72.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-26328.857 grad(E)=0.708 E(BOND)=798.836 E(ANGL)=379.342 | | E(DIHE)=4092.558 E(IMPR)=75.791 E(VDW )=1899.930 E(ELEC)=-33649.441 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=71.971 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-26328.867 grad(E)=0.768 E(BOND)=798.935 E(ANGL)=379.351 | | E(DIHE)=4092.546 E(IMPR)=75.853 E(VDW )=1900.134 E(ELEC)=-33649.810 | | E(HARM)=0.000 E(CDIH)=2.157 E(NCS )=0.000 E(NOE )=71.966 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-26330.131 grad(E)=0.939 E(BOND)=799.374 E(ANGL)=379.198 | | E(DIHE)=4092.371 E(IMPR)=75.839 E(VDW )=1902.760 E(ELEC)=-33653.747 | | E(HARM)=0.000 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=71.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-26330.204 grad(E)=0.747 E(BOND)=799.232 E(ANGL)=379.189 | | E(DIHE)=4092.403 E(IMPR)=75.637 E(VDW )=1902.256 E(ELEC)=-33653.002 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=71.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-26331.822 grad(E)=0.601 E(BOND)=799.087 E(ANGL)=378.912 | | E(DIHE)=4092.514 E(IMPR)=75.134 E(VDW )=1904.400 E(ELEC)=-33655.907 | | E(HARM)=0.000 E(CDIH)=2.153 E(NCS )=0.000 E(NOE )=71.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-26331.969 grad(E)=0.788 E(BOND)=799.156 E(ANGL)=378.885 | | E(DIHE)=4092.564 E(IMPR)=75.199 E(VDW )=1905.281 E(ELEC)=-33657.079 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=71.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-26333.141 grad(E)=1.075 E(BOND)=799.294 E(ANGL)=378.979 | | E(DIHE)=4092.827 E(IMPR)=75.195 E(VDW )=1908.380 E(ELEC)=-33661.780 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=71.828 | | 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= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-26333.289 grad(E)=0.780 E(BOND)=799.188 E(ANGL)=378.907 | | E(DIHE)=4092.758 E(IMPR)=74.889 E(VDW )=1907.592 E(ELEC)=-33660.601 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=71.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-26334.848 grad(E)=0.601 E(BOND)=799.294 E(ANGL)=379.011 | | E(DIHE)=4092.862 E(IMPR)=74.546 E(VDW )=1909.887 E(ELEC)=-33664.385 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=71.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-26334.915 grad(E)=0.728 E(BOND)=799.405 E(ANGL)=379.095 | | E(DIHE)=4092.892 E(IMPR)=74.631 E(VDW )=1910.482 E(ELEC)=-33665.350 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=71.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-26335.789 grad(E)=1.018 E(BOND)=799.422 E(ANGL)=379.079 | | E(DIHE)=4092.821 E(IMPR)=75.063 E(VDW )=1912.928 E(ELEC)=-33668.991 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=71.755 | | 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= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-26335.938 grad(E)=0.709 E(BOND)=799.360 E(ANGL)=379.046 | | E(DIHE)=4092.839 E(IMPR)=74.660 E(VDW )=1912.247 E(ELEC)=-33667.988 | | E(HARM)=0.000 E(CDIH)=2.134 E(NCS )=0.000 E(NOE )=71.765 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-26337.253 grad(E)=0.462 E(BOND)=799.067 E(ANGL)=378.804 | | E(DIHE)=4092.698 E(IMPR)=74.489 E(VDW )=1913.855 E(ELEC)=-33670.022 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=71.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-26337.438 grad(E)=0.600 E(BOND)=799.073 E(ANGL)=378.773 | | E(DIHE)=4092.627 E(IMPR)=74.632 E(VDW )=1914.739 E(ELEC)=-33671.120 | | E(HARM)=0.000 E(CDIH)=2.114 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-26338.807 grad(E)=0.537 E(BOND)=798.622 E(ANGL)=378.452 | | E(DIHE)=4092.603 E(IMPR)=74.665 E(VDW )=1916.392 E(ELEC)=-33673.335 | | E(HARM)=0.000 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=71.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-26338.920 grad(E)=0.706 E(BOND)=798.565 E(ANGL)=378.402 | | E(DIHE)=4092.600 E(IMPR)=74.876 E(VDW )=1917.034 E(ELEC)=-33674.179 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=71.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-26340.126 grad(E)=0.847 E(BOND)=798.719 E(ANGL)=378.256 | | E(DIHE)=4092.526 E(IMPR)=75.117 E(VDW )=1919.367 E(ELEC)=-33677.930 | | E(HARM)=0.000 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=71.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-26340.170 grad(E)=0.706 E(BOND)=798.646 E(ANGL)=378.249 | | E(DIHE)=4092.536 E(IMPR)=74.934 E(VDW )=1918.996 E(ELEC)=-33677.342 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=71.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-26341.487 grad(E)=0.666 E(BOND)=799.160 E(ANGL)=378.327 | | E(DIHE)=4092.358 E(IMPR)=75.015 E(VDW )=1921.017 E(ELEC)=-33681.245 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=71.765 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-26341.491 grad(E)=0.703 E(BOND)=799.204 E(ANGL)=378.342 | | E(DIHE)=4092.348 E(IMPR)=75.062 E(VDW )=1921.133 E(ELEC)=-33681.466 | | E(HARM)=0.000 E(CDIH)=2.119 E(NCS )=0.000 E(NOE )=71.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-26342.683 grad(E)=0.790 E(BOND)=799.930 E(ANGL)=378.345 | | E(DIHE)=4092.303 E(IMPR)=75.335 E(VDW )=1923.261 E(ELEC)=-33685.793 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=71.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-26342.692 grad(E)=0.724 E(BOND)=799.850 E(ANGL)=378.330 | | E(DIHE)=4092.306 E(IMPR)=75.249 E(VDW )=1923.088 E(ELEC)=-33685.447 | | E(HARM)=0.000 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=71.820 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-26343.795 grad(E)=0.684 E(BOND)=800.292 E(ANGL)=378.345 | | E(DIHE)=4092.290 E(IMPR)=75.311 E(VDW )=1925.045 E(ELEC)=-33689.011 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=71.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-26343.803 grad(E)=0.630 E(BOND)=800.241 E(ANGL)=378.332 | | E(DIHE)=4092.290 E(IMPR)=75.249 E(VDW )=1924.896 E(ELEC)=-33688.744 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=71.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-26344.850 grad(E)=0.542 E(BOND)=800.170 E(ANGL)=378.231 | | E(DIHE)=4092.302 E(IMPR)=75.103 E(VDW )=1926.209 E(ELEC)=-33690.785 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=71.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-26344.920 grad(E)=0.691 E(BOND)=800.215 E(ANGL)=378.241 | | E(DIHE)=4092.308 E(IMPR)=75.209 E(VDW )=1926.650 E(ELEC)=-33691.461 | | E(HARM)=0.000 E(CDIH)=2.051 E(NCS )=0.000 E(NOE )=71.867 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-26345.873 grad(E)=0.709 E(BOND)=800.470 E(ANGL)=378.140 | | E(DIHE)=4092.434 E(IMPR)=75.127 E(VDW )=1928.330 E(ELEC)=-33694.302 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=71.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-26345.894 grad(E)=0.612 E(BOND)=800.411 E(ANGL)=378.137 | | E(DIHE)=4092.417 E(IMPR)=75.042 E(VDW )=1928.112 E(ELEC)=-33693.939 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=71.872 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-26347.050 grad(E)=0.432 E(BOND)=800.733 E(ANGL)=378.050 | | E(DIHE)=4092.439 E(IMPR)=74.894 E(VDW )=1929.169 E(ELEC)=-33696.260 | | E(HARM)=0.000 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=71.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0002 ----------------------- | Etotal =-26347.450 grad(E)=0.611 E(BOND)=801.327 E(ANGL)=378.131 | | E(DIHE)=4092.472 E(IMPR)=75.045 E(VDW )=1930.281 E(ELEC)=-33698.643 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=71.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0004 ----------------------- | Etotal =-26348.630 grad(E)=0.883 E(BOND)=801.780 E(ANGL)=377.863 | | E(DIHE)=4092.692 E(IMPR)=75.232 E(VDW )=1932.719 E(ELEC)=-33702.798 | | E(HARM)=0.000 E(CDIH)=2.054 E(NCS )=0.000 E(NOE )=71.828 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-26348.700 grad(E)=0.704 E(BOND)=801.627 E(ANGL)=377.869 | | E(DIHE)=4092.648 E(IMPR)=75.028 E(VDW )=1932.245 E(ELEC)=-33702.006 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=71.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-26349.602 grad(E)=0.853 E(BOND)=801.500 E(ANGL)=377.620 | | E(DIHE)=4092.740 E(IMPR)=75.191 E(VDW )=1934.220 E(ELEC)=-33704.743 | | E(HARM)=0.000 E(CDIH)=2.046 E(NCS )=0.000 E(NOE )=71.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26349.678 grad(E)=0.650 E(BOND)=801.475 E(ANGL)=377.642 | | E(DIHE)=4092.719 E(IMPR)=74.980 E(VDW )=1933.785 E(ELEC)=-33704.150 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=71.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1063601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-26350.623 grad(E)=0.537 E(BOND)=801.029 E(ANGL)=377.305 | | E(DIHE)=4092.749 E(IMPR)=75.010 E(VDW )=1935.038 E(ELEC)=-33705.642 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=71.827 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-26350.642 grad(E)=0.616 E(BOND)=800.983 E(ANGL)=377.268 | | E(DIHE)=4092.755 E(IMPR)=75.101 E(VDW )=1935.246 E(ELEC)=-33705.887 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=71.828 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-26351.589 grad(E)=0.530 E(BOND)=800.615 E(ANGL)=376.901 | | E(DIHE)=4092.879 E(IMPR)=75.161 E(VDW )=1936.490 E(ELEC)=-33707.550 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=71.836 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-26351.597 grad(E)=0.580 E(BOND)=800.597 E(ANGL)=376.877 | | E(DIHE)=4092.892 E(IMPR)=75.219 E(VDW )=1936.617 E(ELEC)=-33707.717 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=71.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-26352.585 grad(E)=0.482 E(BOND)=800.561 E(ANGL)=376.755 | | E(DIHE)=4093.024 E(IMPR)=75.088 E(VDW )=1937.850 E(ELEC)=-33709.762 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=71.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-26352.614 grad(E)=0.568 E(BOND)=800.594 E(ANGL)=376.758 | | E(DIHE)=4093.052 E(IMPR)=75.157 E(VDW )=1938.103 E(ELEC)=-33710.175 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=71.844 | | 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= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-26353.565 grad(E)=0.659 E(BOND)=800.623 E(ANGL)=376.881 | | E(DIHE)=4092.949 E(IMPR)=75.211 E(VDW )=1939.496 E(ELEC)=-33712.599 | | E(HARM)=0.000 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=71.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-26353.566 grad(E)=0.643 E(BOND)=800.617 E(ANGL)=376.874 | | E(DIHE)=4092.952 E(IMPR)=75.196 E(VDW )=1939.461 E(ELEC)=-33712.540 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=71.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-26354.471 grad(E)=0.589 E(BOND)=800.541 E(ANGL)=376.931 | | E(DIHE)=4092.790 E(IMPR)=75.178 E(VDW )=1940.740 E(ELEC)=-33714.571 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=71.905 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-26354.473 grad(E)=0.561 E(BOND)=800.535 E(ANGL)=376.922 | | E(DIHE)=4092.797 E(IMPR)=75.152 E(VDW )=1940.680 E(ELEC)=-33714.476 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=71.903 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-26355.433 grad(E)=0.416 E(BOND)=800.213 E(ANGL)=376.671 | | E(DIHE)=4092.776 E(IMPR)=75.028 E(VDW )=1941.597 E(ELEC)=-33715.710 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=71.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-26355.599 grad(E)=0.579 E(BOND)=800.138 E(ANGL)=376.593 | | E(DIHE)=4092.766 E(IMPR)=75.155 E(VDW )=1942.178 E(ELEC)=-33716.474 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=71.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-26356.242 grad(E)=0.906 E(BOND)=800.186 E(ANGL)=376.315 | | E(DIHE)=4092.796 E(IMPR)=75.563 E(VDW )=1943.777 E(ELEC)=-33718.986 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=72.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-26356.387 grad(E)=0.610 E(BOND)=800.114 E(ANGL)=376.361 | | E(DIHE)=4092.785 E(IMPR)=75.210 E(VDW )=1943.292 E(ELEC)=-33718.235 | | E(HARM)=0.000 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=71.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-26357.299 grad(E)=0.515 E(BOND)=800.396 E(ANGL)=376.310 | | E(DIHE)=4092.766 E(IMPR)=75.087 E(VDW )=1944.456 E(ELEC)=-33720.381 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=72.013 | | 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= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-26357.323 grad(E)=0.601 E(BOND)=800.484 E(ANGL)=376.323 | | E(DIHE)=4092.763 E(IMPR)=75.147 E(VDW )=1944.677 E(ELEC)=-33720.782 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=72.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-26357.958 grad(E)=0.741 E(BOND)=801.072 E(ANGL)=376.510 | | E(DIHE)=4092.685 E(IMPR)=75.291 E(VDW )=1945.963 E(ELEC)=-33723.515 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=72.020 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-26358.021 grad(E)=0.552 E(BOND)=800.901 E(ANGL)=376.445 | | E(DIHE)=4092.702 E(IMPR)=75.111 E(VDW )=1945.662 E(ELEC)=-33722.883 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=72.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-26358.859 grad(E)=0.369 E(BOND)=801.110 E(ANGL)=376.562 | | E(DIHE)=4092.598 E(IMPR)=75.034 E(VDW )=1946.444 E(ELEC)=-33724.645 | | E(HARM)=0.000 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=72.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-26359.037 grad(E)=0.495 E(BOND)=801.395 E(ANGL)=376.725 | | E(DIHE)=4092.527 E(IMPR)=75.168 E(VDW )=1947.016 E(ELEC)=-33725.909 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=72.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-26359.963 grad(E)=0.515 E(BOND)=801.217 E(ANGL)=376.463 | | E(DIHE)=4092.469 E(IMPR)=75.264 E(VDW )=1948.078 E(ELEC)=-33727.516 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=72.018 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-26359.981 grad(E)=0.591 E(BOND)=801.223 E(ANGL)=376.444 | | E(DIHE)=4092.462 E(IMPR)=75.344 E(VDW )=1948.247 E(ELEC)=-33727.766 | | E(HARM)=0.000 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=72.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-26360.637 grad(E)=0.724 E(BOND)=801.063 E(ANGL)=376.042 | | E(DIHE)=4092.525 E(IMPR)=75.512 E(VDW )=1949.481 E(ELEC)=-33729.314 | | E(HARM)=0.000 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=72.003 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-26360.704 grad(E)=0.538 E(BOND)=801.060 E(ANGL)=376.109 | | E(DIHE)=4092.509 E(IMPR)=75.329 E(VDW )=1949.190 E(ELEC)=-33728.955 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=72.006 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-26361.438 grad(E)=0.450 E(BOND)=800.949 E(ANGL)=376.015 | | E(DIHE)=4092.409 E(IMPR)=75.355 E(VDW )=1949.942 E(ELEC)=-33730.105 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=71.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-26361.476 grad(E)=0.556 E(BOND)=800.956 E(ANGL)=376.014 | | E(DIHE)=4092.383 E(IMPR)=75.460 E(VDW )=1950.157 E(ELEC)=-33730.428 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=71.940 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-26362.157 grad(E)=0.605 E(BOND)=801.034 E(ANGL)=376.149 | | E(DIHE)=4092.226 E(IMPR)=75.650 E(VDW )=1951.078 E(ELEC)=-33732.197 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=71.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-26362.166 grad(E)=0.538 E(BOND)=801.009 E(ANGL)=376.124 | | E(DIHE)=4092.242 E(IMPR)=75.579 E(VDW )=1950.979 E(ELEC)=-33732.012 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=71.853 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-26362.857 grad(E)=0.467 E(BOND)=801.031 E(ANGL)=376.265 | | E(DIHE)=4092.267 E(IMPR)=75.558 E(VDW )=1951.695 E(ELEC)=-33733.530 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=71.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-26362.860 grad(E)=0.499 E(BOND)=801.042 E(ANGL)=376.281 | | E(DIHE)=4092.270 E(IMPR)=75.584 E(VDW )=1951.747 E(ELEC)=-33733.637 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=71.769 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-26363.527 grad(E)=0.481 E(BOND)=800.905 E(ANGL)=376.321 | | E(DIHE)=4092.329 E(IMPR)=75.545 E(VDW )=1952.404 E(ELEC)=-33734.834 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=71.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-26363.536 grad(E)=0.542 E(BOND)=800.905 E(ANGL)=376.338 | | E(DIHE)=4092.337 E(IMPR)=75.587 E(VDW )=1952.493 E(ELEC)=-33734.994 | | E(HARM)=0.000 E(CDIH)=2.082 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-26364.210 grad(E)=0.477 E(BOND)=800.769 E(ANGL)=376.230 | | E(DIHE)=4092.385 E(IMPR)=75.606 E(VDW )=1953.257 E(ELEC)=-33736.204 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=71.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-26364.210 grad(E)=0.476 E(BOND)=800.769 E(ANGL)=376.230 | | E(DIHE)=4092.385 E(IMPR)=75.605 E(VDW )=1953.256 E(ELEC)=-33736.201 | | E(HARM)=0.000 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=71.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-26364.955 grad(E)=0.336 E(BOND)=800.735 E(ANGL)=376.002 | | E(DIHE)=4092.395 E(IMPR)=75.453 E(VDW )=1953.914 E(ELEC)=-33737.184 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=71.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-26365.127 grad(E)=0.467 E(BOND)=800.850 E(ANGL)=375.911 | | E(DIHE)=4092.408 E(IMPR)=75.483 E(VDW )=1954.425 E(ELEC)=-33737.929 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=71.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0004 ----------------------- | Etotal =-26365.693 grad(E)=0.776 E(BOND)=801.500 E(ANGL)=376.085 | | E(DIHE)=4092.189 E(IMPR)=75.655 E(VDW )=1955.440 E(ELEC)=-33740.313 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=71.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-26365.778 grad(E)=0.556 E(BOND)=801.281 E(ANGL)=376.007 | | E(DIHE)=4092.246 E(IMPR)=75.462 E(VDW )=1955.167 E(ELEC)=-33739.682 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=71.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-26366.485 grad(E)=0.444 E(BOND)=801.889 E(ANGL)=376.108 | | E(DIHE)=4092.180 E(IMPR)=75.258 E(VDW )=1955.850 E(ELEC)=-33741.533 | | E(HARM)=0.000 E(CDIH)=2.069 E(NCS )=0.000 E(NOE )=71.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-26366.490 grad(E)=0.483 E(BOND)=801.960 E(ANGL)=376.127 | | E(DIHE)=4092.175 E(IMPR)=75.272 E(VDW )=1955.915 E(ELEC)=-33741.704 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=71.695 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-26367.080 grad(E)=0.481 E(BOND)=802.228 E(ANGL)=376.016 | | E(DIHE)=4092.167 E(IMPR)=75.169 E(VDW )=1956.485 E(ELEC)=-33742.903 | | E(HARM)=0.000 E(CDIH)=2.044 E(NCS )=0.000 E(NOE )=71.714 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-26367.086 grad(E)=0.531 E(BOND)=802.268 E(ANGL)=376.011 | | E(DIHE)=4092.167 E(IMPR)=75.195 E(VDW )=1956.547 E(ELEC)=-33743.032 | | E(HARM)=0.000 E(CDIH)=2.042 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-26367.698 grad(E)=0.456 E(BOND)=802.391 E(ANGL)=375.788 | | E(DIHE)=4092.150 E(IMPR)=75.139 E(VDW )=1957.147 E(ELEC)=-33744.093 | | E(HARM)=0.000 E(CDIH)=2.015 E(NCS )=0.000 E(NOE )=71.765 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-26367.698 grad(E)=0.469 E(BOND)=802.399 E(ANGL)=375.784 | | E(DIHE)=4092.149 E(IMPR)=75.147 E(VDW )=1957.164 E(ELEC)=-33744.123 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=71.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-26368.276 grad(E)=0.406 E(BOND)=802.356 E(ANGL)=375.628 | | E(DIHE)=4092.153 E(IMPR)=75.118 E(VDW )=1957.579 E(ELEC)=-33744.967 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=71.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-26368.301 grad(E)=0.496 E(BOND)=802.372 E(ANGL)=375.603 | | E(DIHE)=4092.155 E(IMPR)=75.186 E(VDW )=1957.689 E(ELEC)=-33745.184 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=71.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-26368.850 grad(E)=0.514 E(BOND)=802.432 E(ANGL)=375.670 | | E(DIHE)=4092.191 E(IMPR)=75.177 E(VDW )=1958.129 E(ELEC)=-33746.424 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=71.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-26368.854 grad(E)=0.470 E(BOND)=802.417 E(ANGL)=375.658 | | E(DIHE)=4092.188 E(IMPR)=75.147 E(VDW )=1958.092 E(ELEC)=-33746.322 | | E(HARM)=0.000 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=71.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-26369.490 grad(E)=0.336 E(BOND)=802.463 E(ANGL)=375.744 | | E(DIHE)=4092.288 E(IMPR)=74.975 E(VDW )=1958.471 E(ELEC)=-33747.415 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=71.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-26369.545 grad(E)=0.431 E(BOND)=802.532 E(ANGL)=375.812 | | E(DIHE)=4092.330 E(IMPR)=75.008 E(VDW )=1958.624 E(ELEC)=-33747.842 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=71.905 | | 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= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-26370.242 grad(E)=0.398 E(BOND)=802.316 E(ANGL)=375.815 | | E(DIHE)=4092.334 E(IMPR)=75.038 E(VDW )=1959.081 E(ELEC)=-33748.758 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=71.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-26370.271 grad(E)=0.486 E(BOND)=802.308 E(ANGL)=375.845 | | E(DIHE)=4092.337 E(IMPR)=75.107 E(VDW )=1959.198 E(ELEC)=-33748.984 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=71.889 | | 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= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-26370.479 grad(E)=0.861 E(BOND)=801.994 E(ANGL)=375.745 | | E(DIHE)=4092.326 E(IMPR)=75.480 E(VDW )=1959.752 E(ELEC)=-33749.681 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=71.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-26370.695 grad(E)=0.460 E(BOND)=802.080 E(ANGL)=375.759 | | E(DIHE)=4092.329 E(IMPR)=75.103 E(VDW )=1959.517 E(ELEC)=-33749.393 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=71.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-26371.214 grad(E)=0.338 E(BOND)=801.839 E(ANGL)=375.672 | | E(DIHE)=4092.353 E(IMPR)=74.961 E(VDW )=1959.768 E(ELEC)=-33749.737 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=71.872 | | 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= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-26371.294 grad(E)=0.462 E(BOND)=801.764 E(ANGL)=375.660 | | E(DIHE)=4092.368 E(IMPR)=74.984 E(VDW )=1959.917 E(ELEC)=-33749.934 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=71.868 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-26371.739 grad(E)=0.567 E(BOND)=801.871 E(ANGL)=375.779 | | E(DIHE)=4092.399 E(IMPR)=74.978 E(VDW )=1960.298 E(ELEC)=-33751.016 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=71.853 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-26371.771 grad(E)=0.441 E(BOND)=801.828 E(ANGL)=375.740 | | E(DIHE)=4092.392 E(IMPR)=74.895 E(VDW )=1960.218 E(ELEC)=-33750.795 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=71.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-26372.355 grad(E)=0.312 E(BOND)=802.082 E(ANGL)=375.825 | | E(DIHE)=4092.369 E(IMPR)=74.904 E(VDW )=1960.457 E(ELEC)=-33751.893 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=71.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-26372.436 grad(E)=0.416 E(BOND)=802.291 E(ANGL)=375.918 | | E(DIHE)=4092.359 E(IMPR)=75.005 E(VDW )=1960.589 E(ELEC)=-33752.477 | | E(HARM)=0.000 E(CDIH)=2.049 E(NCS )=0.000 E(NOE )=71.830 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-26372.839 grad(E)=0.631 E(BOND)=802.562 E(ANGL)=375.774 | | E(DIHE)=4092.538 E(IMPR)=75.174 E(VDW )=1960.838 E(ELEC)=-33753.542 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=71.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-26372.885 grad(E)=0.468 E(BOND)=802.470 E(ANGL)=375.792 | | E(DIHE)=4092.493 E(IMPR)=75.039 E(VDW )=1960.776 E(ELEC)=-33753.286 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=71.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-26373.405 grad(E)=0.356 E(BOND)=802.526 E(ANGL)=375.519 | | E(DIHE)=4092.548 E(IMPR)=75.047 E(VDW )=1960.937 E(ELEC)=-33753.780 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=71.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-26373.418 grad(E)=0.413 E(BOND)=802.557 E(ANGL)=375.482 | | E(DIHE)=4092.559 E(IMPR)=75.094 E(VDW )=1960.969 E(ELEC)=-33753.871 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=71.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-26373.949 grad(E)=0.316 E(BOND)=802.576 E(ANGL)=375.248 | | E(DIHE)=4092.598 E(IMPR)=75.025 E(VDW )=1961.056 E(ELEC)=-33754.215 | | E(HARM)=0.000 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=71.685 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-26373.992 grad(E)=0.406 E(BOND)=802.626 E(ANGL)=375.187 | | E(DIHE)=4092.616 E(IMPR)=75.076 E(VDW )=1961.092 E(ELEC)=-33754.343 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=71.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-26374.477 grad(E)=0.539 E(BOND)=802.899 E(ANGL)=375.278 | | E(DIHE)=4092.660 E(IMPR)=75.019 E(VDW )=1961.183 E(ELEC)=-33755.207 | | E(HARM)=0.000 E(CDIH)=2.072 E(NCS )=0.000 E(NOE )=71.621 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-26374.484 grad(E)=0.477 E(BOND)=802.854 E(ANGL)=375.259 | | E(DIHE)=4092.654 E(IMPR)=74.990 E(VDW )=1961.172 E(ELEC)=-33755.113 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=71.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-26374.892 grad(E)=0.496 E(BOND)=803.229 E(ANGL)=375.528 | | E(DIHE)=4092.626 E(IMPR)=74.934 E(VDW )=1961.224 E(ELEC)=-33756.078 | | E(HARM)=0.000 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=71.590 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-26374.904 grad(E)=0.418 E(BOND)=803.160 E(ANGL)=375.480 | | E(DIHE)=4092.629 E(IMPR)=74.895 E(VDW )=1961.215 E(ELEC)=-33755.936 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=71.595 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.379 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.249 E(NOE)= 3.104 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.057 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.217 E(NOE)= 2.350 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.055 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.215 E(NOE)= 2.319 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.724 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.224 E(NOE)= 2.502 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.333 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.203 E(NOE)= 2.056 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 5 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 5 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (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 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.379 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.249 E(NOE)= 3.104 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.057 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.217 E(NOE)= 2.350 ========== spectrum 1 restraint 416 ========== set-i-atoms 32 ARG HG1 32 ARG HG2 set-j-atoms 33 GLU HB1 33 GLU HB2 R= 4.385 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.155 E(NOE)= 1.206 ========== spectrum 1 restraint 459 ========== set-i-atoms 33 GLU HA set-j-atoms 36 ARG HD1 R= 5.481 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.111 E(NOE)= 0.618 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.628 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.128 E(NOE)= 0.817 ========== spectrum 1 restraint 469 ========== set-i-atoms 36 ARG HG1 set-j-atoms 40 ARG HN R= 5.464 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.164 E(NOE)= 1.341 ========== spectrum 1 restraint 541 ========== set-i-atoms 47 GLU HG2 set-j-atoms 48 GLN HN R= 4.690 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.120 E(NOE)= 0.723 ========== spectrum 1 restraint 651 ========== set-i-atoms 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 81 ALA HN R= 5.645 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.165 E(NOE)= 1.353 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.607 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 868 ========== set-i-atoms 73 GLN HG1 73 GLN HG2 set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 4.401 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.101 E(NOE)= 0.510 ========== spectrum 1 restraint 963 ========== set-i-atoms 63 PRO HD1 set-j-atoms 66 ILE HG12 R= 5.603 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.199 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.139 E(NOE)= 0.972 ========== spectrum 1 restraint 1020 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HG1 74 ARG HG2 R= 4.635 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.125 E(NOE)= 0.787 ========== spectrum 1 restraint 1025 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HD2 R= 4.447 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.137 E(NOE)= 0.935 ========== spectrum 1 restraint 1107 ========== set-i-atoms 41 PRO HD2 set-j-atoms 44 ARG HN R= 5.606 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.343 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.123 E(NOE)= 0.756 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.676 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.176 E(NOE)= 1.542 ========== spectrum 1 restraint 1408 ========== set-i-atoms 55 LEU HB1 set-j-atoms 59 LEU HN R= 5.600 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.100 E(NOE)= 0.504 ========== spectrum 1 restraint 1453 ========== set-i-atoms 80 GLU HN set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 5.670 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.200 E(NOE)= 1.998 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.381 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.151 E(NOE)= 1.139 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.642 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.142 E(NOE)= 1.006 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.449 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.109 E(NOE)= 0.595 ========== 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= 3.694 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.184 E(NOE)= 1.695 ========== spectrum 1 restraint 1640 ========== set-i-atoms 18 TYR HD1 18 TYR HD2 set-j-atoms 362 LEU HB2 R= 4.928 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.128 E(NOE)= 0.820 ========== spectrum 1 restraint 1739 ========== set-i-atoms 389 ARG HA set-j-atoms 389 ARG HG2 R= 4.061 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.141 E(NOE)= 0.994 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.055 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.215 E(NOE)= 2.319 ========== spectrum 1 restraint 2109 ========== set-i-atoms 333 GLU HA set-j-atoms 336 ARG HD1 R= 5.510 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.140 E(NOE)= 0.974 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.637 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.137 E(NOE)= 0.937 ========== spectrum 1 restraint 2118 ========== set-i-atoms 336 ARG HG1 set-j-atoms 340 ARG HN R= 5.408 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.108 E(NOE)= 0.580 ========== spectrum 1 restraint 2296 ========== set-i-atoms 359 LEU HD21 359 LEU HD22 359 LEU HD23 set-j-atoms 381 ALA HN R= 5.621 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.141 E(NOE)= 0.993 ========== spectrum 1 restraint 2300 ========== set-i-atoms 359 LEU HD11 359 LEU HD12 359 LEU HD13 set-j-atoms 371 GLN HN R= 5.602 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.102 E(NOE)= 0.524 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.185 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.125 E(NOE)= 0.776 ========== spectrum 1 restraint 2642 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 374 ARG HG1 374 ARG HG2 R= 4.619 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.109 E(NOE)= 0.593 ========== 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= 4.448 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.138 E(NOE)= 0.958 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.355 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.145 E(NOE)= 1.046 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.362 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.142 E(NOE)= 1.002 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.724 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.224 E(NOE)= 2.502 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.363 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.133 E(NOE)= 0.878 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.333 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.203 E(NOE)= 2.056 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.454 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.114 E(NOE)= 0.655 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.110 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.160 E(NOE)= 1.284 ========== 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= 3.789 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.149 E(NOE)= 1.115 ========== spectrum 1 restraint 3830 ========== set-i-atoms 325 GLN HG1 325 GLN HG2 set-j-atoms 326 GLU HN R= 4.491 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.111 E(NOE)= 0.612 ========== spectrum 1 restraint 3930 ========== set-i-atoms 347 GLU HG1 347 GLU HG2 set-j-atoms 348 GLN HN R= 4.042 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.172 E(NOE)= 1.475 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 44 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 44 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 44.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.187730E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.358 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.357621 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 325 CD | 325 NE2 ) 1.275 1.328 -0.053 0.691 250.000 ( 353 CG | 353 CD2 ) 1.469 1.521 -0.052 0.672 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177835E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 CD | 10 NE | 10 HE ) 112.925 118.099 -5.174 0.408 50.000 ( 10 CZ | 10 NH1 | 10 HH12) 127.446 119.999 7.447 0.845 50.000 ( 10 HH11| 10 NH1 | 10 HH12) 110.440 120.002 -9.562 1.393 50.000 ( 11 HN | 11 N | 11 CA ) 113.614 119.237 -5.623 0.482 50.000 ( 11 CB | 11 CG | 11 HG ) 100.532 109.249 -8.717 1.157 50.000 ( 12 HH21| 12 NH2 | 12 HH22) 114.642 120.002 -5.359 0.437 50.000 ( 14 HH11| 14 NH1 | 14 HH12) 114.891 120.002 -5.111 0.398 50.000 ( 14 CZ | 14 NH2 | 14 HH22) 125.269 119.999 5.270 0.423 50.000 ( 33 N | 33 CA | 33 HA ) 113.368 108.051 5.317 0.431 50.000 ( 33 CA | 33 CB | 33 HB2 ) 104.099 109.283 -5.184 0.409 50.000 ( 36 HH11| 36 NH1 | 36 HH12) 114.999 120.002 -5.003 0.381 50.000 ( 49 CG | 49 SD | 49 CE ) 95.625 100.899 -5.274 2.118 250.000 ( 53 CA | 53 CB | 53 CG ) 121.441 116.039 5.402 2.223 250.000 ( 53 CB | 53 CA | 53 C ) 116.627 110.109 6.517 3.234 250.000 ( 55 CA | 55 CB | 55 HB1 ) 102.079 109.283 -7.204 0.790 50.000 ( 62 CA | 62 CB | 62 HB2 ) 103.801 109.283 -5.482 0.458 50.000 ( 69 HH21| 69 NH2 | 69 HH22) 114.798 120.002 -5.204 0.412 50.000 ( 74 HH21| 74 NH2 | 74 HH22) 114.519 120.002 -5.483 0.458 50.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.456 120.002 -5.546 0.468 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.938 120.002 -5.064 0.391 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 113.035 120.002 -6.967 0.739 50.000 ( 311 HN | 311 N | 311 CA ) 113.992 119.237 -5.245 0.419 50.000 ( 311 CB | 311 CG | 311 HG ) 100.459 109.249 -8.790 1.177 50.000 ( 325 CA | 325 CB | 325 CG ) 119.335 114.059 5.276 2.120 250.000 ( 325 HB2 | 325 CB | 325 CG ) 103.447 108.724 -5.277 0.424 50.000 ( 325 CB | 325 CG | 325 CD ) 117.781 112.594 5.186 2.048 250.000 ( 332 HH21| 332 NH2 | 332 HH22) 114.421 120.002 -5.580 0.474 50.000 ( 339 CG | 339 CD1 | 339 HD12) 103.871 109.473 -5.602 0.478 50.000 ( 348 HN | 348 N | 348 CA ) 124.257 119.237 5.021 0.384 50.000 ( 347 C | 348 N | 348 HN ) 112.198 119.249 -7.051 0.757 50.000 ( 349 CG | 349 SD | 349 CE ) 95.884 100.899 -5.015 1.915 250.000 ( 355 CA | 355 CB | 355 HB1 ) 103.522 109.283 -5.762 0.506 50.000 ( 362 CA | 362 CB | 362 HB2 ) 103.338 109.283 -5.946 0.538 50.000 ( 374 HH21| 374 NH2 | 374 HH22) 114.786 120.002 -5.216 0.414 50.000 ( 384 N | 384 CA | 384 HA ) 101.481 108.051 -6.570 0.657 50.000 ( 384 N | 384 CA | 384 CB ) 116.319 110.476 5.842 2.600 250.000 ( 389 N | 389 CA | 389 HA ) 97.745 108.051 -10.305 1.618 50.000 ( 389 N | 389 CA | 389 CB ) 115.624 110.476 5.148 2.018 250.000 ( 389 HA | 389 CA | 389 C ) 101.583 108.991 -7.408 0.836 50.000 ( 389 CA | 389 CB | 389 CG ) 119.432 114.059 5.373 2.199 250.000 ( 389 CB | 389 CA | 389 C ) 117.702 110.109 7.593 4.390 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 41 RMS deviation= 1.174 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.17352 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 41.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 34 CA | 34 C | 35 N | 35 CA ) 174.778 180.000 5.222 0.831 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 174.140 180.000 5.860 1.046 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 171.953 180.000 8.047 1.973 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.898 180.000 -5.102 0.793 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) 174.523 180.000 5.477 0.914 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 174.877 180.000 5.123 0.799 100.000 0 ( 339 CA | 339 C | 340 N | 340 CA ) 171.667 180.000 8.333 2.115 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 174.566 180.000 5.434 0.900 100.000 0 ( 377 CA | 377 C | 378 N | 378 CA ) -172.678 180.000 -7.322 1.633 100.000 0 ( 385 CA | 385 C | 386 N | 386 CA ) 174.800 180.000 5.200 0.824 100.000 0 ( 389 CA | 389 C | 390 N | 390 CA ) -174.094 180.000 -5.906 1.062 100.000 0 ( 390 CA | 390 C | 391 N | 391 CA ) 173.239 180.000 6.761 1.392 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 12 RMS deviation= 1.060 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.06003 (real) X-PLOR> evaluate ($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 7447 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7447 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 356666 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6788.798 grad(E)=2.970 E(BOND)=74.262 E(ANGL)=316.621 | | E(DIHE)=818.526 E(IMPR)=74.895 E(VDW )=-808.431 E(ELEC)=-7338.323 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=71.595 | | 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 | ------------------------------------------------------------------------------- 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 7447 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_11.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= 7447 current= 0 HEAP: maximum use= 3160111 current use= 822672 X-PLOR: total CPU time= 1545.8000 s X-PLOR: entry time at 16:24:17 21-Dec-05 X-PLOR: exit time at 16:50:15 21-Dec-05