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 16:27:59 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_18.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_18.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_18.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_18.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_18." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5042.34 COOR>REMARK E-NOE_restraints: 167.169 COOR>REMARK E-CDIH_restraints: 5.27723 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.868593E-02 COOR>REMARK RMS-CDIH_restraints: 0.572807 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 10 61 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:12:21 created by user: COOR>ATOM 1 HA1 GLY 1 2.741 -2.491 -3.433 1.00 38.09 COOR>ATOM 2 HA2 GLY 1 1.919 -2.125 -4.942 1.00 38.09 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: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.734000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -0.004000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.031000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.643000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.558000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -48.820000 X-PLOR>evaluate ($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= 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= 2944(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 5386(MAXT= 36000) NGRP= 191(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3070(MAXA= 36000) NBOND= 3057(MAXB= 36000) NTHETA= 5428(MAXT= 36000) NGRP= 233(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= 3718(MAXA= 36000) NBOND= 3489(MAXB= 36000) NTHETA= 5644(MAXT= 36000) NGRP= 449(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3145(MAXA= 36000) NBOND= 3107(MAXB= 36000) NTHETA= 5453(MAXT= 36000) NGRP= 258(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= 3793(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 5669(MAXT= 36000) NGRP= 474(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= 3145(MAXA= 36000) NBOND= 3107(MAXB= 36000) NTHETA= 5453(MAXT= 36000) NGRP= 258(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= 3793(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 5669(MAXT= 36000) NGRP= 474(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= 3145(MAXA= 36000) NBOND= 3107(MAXB= 36000) NTHETA= 5453(MAXT= 36000) NGRP= 258(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= 3793(MAXA= 36000) NBOND= 3539(MAXB= 36000) NTHETA= 5669(MAXT= 36000) NGRP= 474(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= 3202(MAXA= 36000) NBOND= 3145(MAXB= 36000) NTHETA= 5472(MAXT= 36000) NGRP= 277(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= 3850(MAXA= 36000) NBOND= 3577(MAXB= 36000) NTHETA= 5688(MAXT= 36000) NGRP= 493(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= 3355(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 5523(MAXT= 36000) NGRP= 328(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= 4003(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 5739(MAXT= 36000) NGRP= 544(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= 3442(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 5552(MAXT= 36000) NGRP= 357(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= 4090(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 5768(MAXT= 36000) NGRP= 573(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= 3442(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 5552(MAXT= 36000) NGRP= 357(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= 4090(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 5768(MAXT= 36000) NGRP= 573(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= 3442(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 5552(MAXT= 36000) NGRP= 357(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= 4090(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 5768(MAXT= 36000) NGRP= 573(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= 3442(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 5552(MAXT= 36000) NGRP= 357(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= 4090(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 5768(MAXT= 36000) NGRP= 573(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= 3442(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 5552(MAXT= 36000) NGRP= 357(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= 4090(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 5768(MAXT= 36000) NGRP= 573(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= 3442(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 5552(MAXT= 36000) NGRP= 357(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= 4090(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 5768(MAXT= 36000) NGRP= 573(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= 3442(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 5552(MAXT= 36000) NGRP= 357(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= 4090(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 5768(MAXT= 36000) NGRP= 573(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= 3442(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 5552(MAXT= 36000) NGRP= 357(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= 4090(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 5768(MAXT= 36000) NGRP= 573(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= 3442(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 5552(MAXT= 36000) NGRP= 357(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= 4090(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 5768(MAXT= 36000) NGRP= 573(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3517(MAXA= 36000) NBOND= 3355(MAXB= 36000) NTHETA= 5577(MAXT= 36000) NGRP= 382(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4165(MAXA= 36000) NBOND= 3787(MAXB= 36000) NTHETA= 5793(MAXT= 36000) NGRP= 598(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 5578(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 5794(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3520(MAXA= 36000) NBOND= 3357(MAXB= 36000) NTHETA= 5578(MAXT= 36000) NGRP= 383(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4168(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 5794(MAXT= 36000) NGRP= 599(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3544(MAXA= 36000) NBOND= 3373(MAXB= 36000) NTHETA= 5586(MAXT= 36000) NGRP= 391(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= 4192(MAXA= 36000) NBOND= 3805(MAXB= 36000) NTHETA= 5802(MAXT= 36000) NGRP= 607(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= 3706(MAXA= 36000) NBOND= 3481(MAXB= 36000) NTHETA= 5640(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4354(MAXA= 36000) NBOND= 3913(MAXB= 36000) NTHETA= 5856(MAXT= 36000) NGRP= 661(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= 3886(MAXA= 36000) NBOND= 3601(MAXB= 36000) NTHETA= 5700(MAXT= 36000) NGRP= 505(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= 4534(MAXA= 36000) NBOND= 4033(MAXB= 36000) NTHETA= 5916(MAXT= 36000) NGRP= 721(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= 4039(MAXA= 36000) NBOND= 3703(MAXB= 36000) NTHETA= 5751(MAXT= 36000) NGRP= 556(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= 4687(MAXA= 36000) NBOND= 4135(MAXB= 36000) NTHETA= 5967(MAXT= 36000) NGRP= 772(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= 4039(MAXA= 36000) NBOND= 3703(MAXB= 36000) NTHETA= 5751(MAXT= 36000) NGRP= 556(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= 4687(MAXA= 36000) NBOND= 4135(MAXB= 36000) NTHETA= 5967(MAXT= 36000) NGRP= 772(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= 4273(MAXA= 36000) NBOND= 3859(MAXB= 36000) NTHETA= 5829(MAXT= 36000) NGRP= 634(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= 4921(MAXA= 36000) NBOND= 4291(MAXB= 36000) NTHETA= 6045(MAXT= 36000) NGRP= 850(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4450(MAXA= 36000) NBOND= 3977(MAXB= 36000) NTHETA= 5888(MAXT= 36000) NGRP= 693(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= 5098(MAXA= 36000) NBOND= 4409(MAXB= 36000) NTHETA= 6104(MAXT= 36000) NGRP= 909(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= 4522(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 5912(MAXT= 36000) NGRP= 717(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 6128(MAXT= 36000) NGRP= 933(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= 4717(MAXA= 36000) NBOND= 4155(MAXB= 36000) NTHETA= 5977(MAXT= 36000) NGRP= 782(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= 5365(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 6193(MAXT= 36000) NGRP= 998(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= 4717(MAXA= 36000) NBOND= 4155(MAXB= 36000) NTHETA= 5977(MAXT= 36000) NGRP= 782(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= 5365(MAXA= 36000) NBOND= 4587(MAXB= 36000) NTHETA= 6193(MAXT= 36000) NGRP= 998(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4720(MAXA= 36000) NBOND= 4157(MAXB= 36000) NTHETA= 5978(MAXT= 36000) NGRP= 783(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5368(MAXA= 36000) NBOND= 4589(MAXB= 36000) NTHETA= 6194(MAXT= 36000) NGRP= 999(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4801(MAXA= 36000) NBOND= 4211(MAXB= 36000) NTHETA= 6005(MAXT= 36000) NGRP= 810(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= 5449(MAXA= 36000) NBOND= 4643(MAXB= 36000) NTHETA= 6221(MAXT= 36000) NGRP= 1026(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= 4930(MAXA= 36000) NBOND= 4297(MAXB= 36000) NTHETA= 6048(MAXT= 36000) NGRP= 853(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= 5578(MAXA= 36000) NBOND= 4729(MAXB= 36000) NTHETA= 6264(MAXT= 36000) NGRP= 1069(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= 4975(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 6063(MAXT= 36000) NGRP= 868(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= 5623(MAXA= 36000) NBOND= 4759(MAXB= 36000) NTHETA= 6279(MAXT= 36000) NGRP= 1084(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= 4975(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 6063(MAXT= 36000) NGRP= 868(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= 5623(MAXA= 36000) NBOND= 4759(MAXB= 36000) NTHETA= 6279(MAXT= 36000) NGRP= 1084(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= 4975(MAXA= 36000) NBOND= 4327(MAXB= 36000) NTHETA= 6063(MAXT= 36000) NGRP= 868(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= 5623(MAXA= 36000) NBOND= 4759(MAXB= 36000) NTHETA= 6279(MAXT= 36000) NGRP= 1084(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= 4984(MAXA= 36000) NBOND= 4333(MAXB= 36000) NTHETA= 6066(MAXT= 36000) NGRP= 871(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= 5632(MAXA= 36000) NBOND= 4765(MAXB= 36000) NTHETA= 6282(MAXT= 36000) NGRP= 1087(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= 5209(MAXA= 36000) NBOND= 4483(MAXB= 36000) NTHETA= 6141(MAXT= 36000) NGRP= 946(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= 5857(MAXA= 36000) NBOND= 4915(MAXB= 36000) NTHETA= 6357(MAXT= 36000) NGRP= 1162(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= 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= 5281(MAXA= 36000) NBOND= 4531(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 970(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= 5929(MAXA= 36000) NBOND= 4963(MAXB= 36000) NTHETA= 6381(MAXT= 36000) NGRP= 1186(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5455(MAXA= 36000) NBOND= 4647(MAXB= 36000) NTHETA= 6223(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 5079(MAXB= 36000) NTHETA= 6439(MAXT= 36000) NGRP= 1244(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5548(MAXA= 36000) NBOND= 4709(MAXB= 36000) NTHETA= 6254(MAXT= 36000) NGRP= 1059(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6196(MAXA= 36000) NBOND= 5141(MAXB= 36000) NTHETA= 6470(MAXT= 36000) NGRP= 1275(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= 5707(MAXA= 36000) NBOND= 4815(MAXB= 36000) NTHETA= 6307(MAXT= 36000) NGRP= 1112(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5707(MAXA= 36000) NBOND= 4815(MAXB= 36000) NTHETA= 6307(MAXT= 36000) NGRP= 1112(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5797(MAXA= 36000) NBOND= 4875(MAXB= 36000) NTHETA= 6337(MAXT= 36000) NGRP= 1142(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= 6445(MAXA= 36000) NBOND= 5307(MAXB= 36000) NTHETA= 6553(MAXT= 36000) NGRP= 1358(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= 6028(MAXA= 36000) NBOND= 5029(MAXB= 36000) NTHETA= 6414(MAXT= 36000) NGRP= 1219(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= 6676(MAXA= 36000) NBOND= 5461(MAXB= 36000) NTHETA= 6630(MAXT= 36000) NGRP= 1435(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= 6088(MAXA= 36000) NBOND= 5069(MAXB= 36000) NTHETA= 6434(MAXT= 36000) NGRP= 1239(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6736(MAXA= 36000) NBOND= 5501(MAXB= 36000) NTHETA= 6650(MAXT= 36000) NGRP= 1455(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= 6262(MAXA= 36000) NBOND= 5185(MAXB= 36000) NTHETA= 6492(MAXT= 36000) NGRP= 1297(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= 6910(MAXA= 36000) NBOND= 5617(MAXB= 36000) NTHETA= 6708(MAXT= 36000) NGRP= 1513(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= 6262(MAXA= 36000) NBOND= 5185(MAXB= 36000) NTHETA= 6492(MAXT= 36000) NGRP= 1297(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= 6910(MAXA= 36000) NBOND= 5617(MAXB= 36000) NTHETA= 6708(MAXT= 36000) NGRP= 1513(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= 6262(MAXA= 36000) NBOND= 5185(MAXB= 36000) NTHETA= 6492(MAXT= 36000) NGRP= 1297(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= 6910(MAXA= 36000) NBOND= 5617(MAXB= 36000) NTHETA= 6708(MAXT= 36000) NGRP= 1513(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= 6313(MAXA= 36000) NBOND= 5219(MAXB= 36000) NTHETA= 6509(MAXT= 36000) NGRP= 1314(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= 6961(MAXA= 36000) NBOND= 5651(MAXB= 36000) NTHETA= 6725(MAXT= 36000) NGRP= 1530(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= 6472(MAXA= 36000) NBOND= 5325(MAXB= 36000) NTHETA= 6562(MAXT= 36000) NGRP= 1367(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= 7120(MAXA= 36000) NBOND= 5757(MAXB= 36000) NTHETA= 6778(MAXT= 36000) NGRP= 1583(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= 6601(MAXA= 36000) NBOND= 5411(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1410(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= 7249(MAXA= 36000) NBOND= 5843(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1626(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= 6601(MAXA= 36000) NBOND= 5411(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1410(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= 7249(MAXA= 36000) NBOND= 5843(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1626(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= 6601(MAXA= 36000) NBOND= 5411(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1410(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= 7249(MAXA= 36000) NBOND= 5843(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1626(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= 6601(MAXA= 36000) NBOND= 5411(MAXB= 36000) NTHETA= 6605(MAXT= 36000) NGRP= 1410(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= 7249(MAXA= 36000) NBOND= 5843(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6760(MAXA= 36000) NBOND= 5517(MAXB= 36000) NTHETA= 6658(MAXT= 36000) NGRP= 1463(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7408(MAXA= 36000) NBOND= 5949(MAXB= 36000) NTHETA= 6874(MAXT= 36000) NGRP= 1679(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6778(MAXA= 36000) NBOND= 5529(MAXB= 36000) NTHETA= 6664(MAXT= 36000) NGRP= 1469(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= 7426(MAXA= 36000) NBOND= 5961(MAXB= 36000) NTHETA= 6880(MAXT= 36000) NGRP= 1685(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= 6778(MAXA= 36000) NBOND= 5529(MAXB= 36000) NTHETA= 6664(MAXT= 36000) NGRP= 1469(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= 7426(MAXA= 36000) NBOND= 5961(MAXB= 36000) NTHETA= 6880(MAXT= 36000) NGRP= 1685(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= 6778(MAXA= 36000) NBOND= 5529(MAXB= 36000) NTHETA= 6664(MAXT= 36000) NGRP= 1469(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= 7426(MAXA= 36000) NBOND= 5961(MAXB= 36000) NTHETA= 6880(MAXT= 36000) NGRP= 1685(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= 6778(MAXA= 36000) NBOND= 5529(MAXB= 36000) NTHETA= 6664(MAXT= 36000) NGRP= 1469(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= 7426(MAXA= 36000) NBOND= 5961(MAXB= 36000) NTHETA= 6880(MAXT= 36000) NGRP= 1685(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= 6934(MAXA= 36000) NBOND= 5633(MAXB= 36000) NTHETA= 6716(MAXT= 36000) NGRP= 1521(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= 7582(MAXA= 36000) NBOND= 6065(MAXB= 36000) NTHETA= 6932(MAXT= 36000) NGRP= 1737(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= 7021(MAXA= 36000) NBOND= 5691(MAXB= 36000) NTHETA= 6745(MAXT= 36000) NGRP= 1550(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= 7669(MAXA= 36000) NBOND= 6123(MAXB= 36000) NTHETA= 6961(MAXT= 36000) NGRP= 1766(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= 7021(MAXA= 36000) NBOND= 5691(MAXB= 36000) NTHETA= 6745(MAXT= 36000) NGRP= 1550(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= 7669(MAXA= 36000) NBOND= 6123(MAXB= 36000) NTHETA= 6961(MAXT= 36000) NGRP= 1766(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= 7021(MAXA= 36000) NBOND= 5691(MAXB= 36000) NTHETA= 6745(MAXT= 36000) NGRP= 1550(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= 7669(MAXA= 36000) NBOND= 6123(MAXB= 36000) NTHETA= 6961(MAXT= 36000) NGRP= 1766(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= 7024(MAXA= 36000) NBOND= 5693(MAXB= 36000) NTHETA= 6746(MAXT= 36000) NGRP= 1551(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= 7672(MAXA= 36000) NBOND= 6125(MAXB= 36000) NTHETA= 6962(MAXT= 36000) NGRP= 1767(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7192(MAXA= 36000) NBOND= 5805(MAXB= 36000) NTHETA= 6802(MAXT= 36000) NGRP= 1607(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7840(MAXA= 36000) NBOND= 6237(MAXB= 36000) NTHETA= 7018(MAXT= 36000) NGRP= 1823(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= 7267(MAXA= 36000) NBOND= 5855(MAXB= 36000) NTHETA= 6827(MAXT= 36000) NGRP= 1632(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= 7915(MAXA= 36000) NBOND= 6287(MAXB= 36000) NTHETA= 7043(MAXT= 36000) NGRP= 1848(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= 7267(MAXA= 36000) NBOND= 5855(MAXB= 36000) NTHETA= 6827(MAXT= 36000) NGRP= 1632(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= 7915(MAXA= 36000) NBOND= 6287(MAXB= 36000) NTHETA= 7043(MAXT= 36000) NGRP= 1848(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= 7267(MAXA= 36000) NBOND= 5855(MAXB= 36000) NTHETA= 6827(MAXT= 36000) NGRP= 1632(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= 7915(MAXA= 36000) NBOND= 6287(MAXB= 36000) NTHETA= 7043(MAXT= 36000) NGRP= 1848(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= 7267(MAXA= 36000) NBOND= 5855(MAXB= 36000) NTHETA= 6827(MAXT= 36000) NGRP= 1632(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= 7915(MAXA= 36000) NBOND= 6287(MAXB= 36000) NTHETA= 7043(MAXT= 36000) NGRP= 1848(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= 7318(MAXA= 36000) NBOND= 5889(MAXB= 36000) NTHETA= 6844(MAXT= 36000) NGRP= 1649(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= 7966(MAXA= 36000) NBOND= 6321(MAXB= 36000) NTHETA= 7060(MAXT= 36000) NGRP= 1865(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= 7363(MAXA= 36000) NBOND= 5919(MAXB= 36000) NTHETA= 6859(MAXT= 36000) NGRP= 1664(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= 8011(MAXA= 36000) NBOND= 6351(MAXB= 36000) NTHETA= 7075(MAXT= 36000) NGRP= 1880(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= 7363(MAXA= 36000) NBOND= 5919(MAXB= 36000) NTHETA= 6859(MAXT= 36000) NGRP= 1664(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= 7363(MAXA= 36000) NBOND= 5919(MAXB= 36000) NTHETA= 6859(MAXT= 36000) NGRP= 1664(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 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 3 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 6 atoms have been selected out of 7363 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 7363 SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7363 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 7363 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7363 %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 7363 %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 7363 %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 7363 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 7363 %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 7363 %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 7363 %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 7363 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7363 %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 7363 %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 7363 %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 7363 %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 7363 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7363 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7363 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7363 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4422 atoms have been selected out of 7363 SELRPN: 4422 atoms have been selected out of 7363 SELRPN: 4422 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7363 SELRPN: 2941 atoms have been selected out of 7363 SELRPN: 2941 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 13266 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20887 exclusions, 7575 interactions(1-4) and 13312 GB exclusions NBONDS: found 768130 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14801.794 grad(E)=9.994 E(BOND)=2.929 E(ANGL)=6.676 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=978.788 E(ELEC)=-17102.223 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14892.757 grad(E)=8.687 E(BOND)=6.564 E(ANGL)=12.037 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=970.026 E(ELEC)=-17193.422 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15079.773 grad(E)=7.664 E(BOND)=117.433 E(ANGL)=169.709 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=931.892 E(ELEC)=-17610.844 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15283.391 grad(E)=6.117 E(BOND)=270.853 E(ANGL)=75.295 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=905.112 E(ELEC)=-17846.687 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15370.646 grad(E)=6.577 E(BOND)=554.305 E(ANGL)=17.905 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=876.106 E(ELEC)=-18130.999 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15648.849 grad(E)=6.010 E(BOND)=604.233 E(ANGL)=21.061 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=881.474 E(ELEC)=-18467.654 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-15828.076 grad(E)=8.305 E(BOND)=968.857 E(ANGL)=47.369 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=909.616 E(ELEC)=-19065.955 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16277.927 grad(E)=11.187 E(BOND)=796.273 E(ANGL)=118.885 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=977.876 E(ELEC)=-19482.998 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16278.085 grad(E)=11.020 E(BOND)=796.452 E(ANGL)=113.015 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=975.907 E(ELEC)=-19475.497 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16767.863 grad(E)=8.786 E(BOND)=753.472 E(ANGL)=99.142 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1043.137 E(ELEC)=-19975.652 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16768.322 grad(E)=8.603 E(BOND)=749.937 E(ANGL)=91.000 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1040.032 E(ELEC)=-19961.327 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-16948.336 grad(E)=7.158 E(BOND)=459.663 E(ANGL)=69.203 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1024.033 E(ELEC)=-19813.273 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-16958.969 grad(E)=6.089 E(BOND)=499.563 E(ANGL)=44.633 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1026.567 E(ELEC)=-19841.770 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17042.968 grad(E)=5.350 E(BOND)=395.323 E(ANGL)=23.209 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1023.470 E(ELEC)=-19797.008 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17066.116 grad(E)=5.978 E(BOND)=330.167 E(ANGL)=28.439 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1021.379 E(ELEC)=-19758.139 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17142.396 grad(E)=6.520 E(BOND)=247.104 E(ANGL)=131.231 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1003.552 E(ELEC)=-19836.320 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17146.686 grad(E)=5.893 E(BOND)=259.157 E(ANGL)=97.297 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1006.526 E(ELEC)=-19821.703 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17267.206 grad(E)=5.641 E(BOND)=205.500 E(ANGL)=92.558 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=997.535 E(ELEC)=-19874.837 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-17386.995 grad(E)=7.202 E(BOND)=213.431 E(ANGL)=97.137 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=990.601 E(ELEC)=-20000.201 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-17635.170 grad(E)=7.851 E(BOND)=397.827 E(ANGL)=64.325 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=957.613 E(ELEC)=-20366.972 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17635.435 grad(E)=7.982 E(BOND)=407.704 E(ANGL)=67.038 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=957.184 E(ELEC)=-20379.399 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768438 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17738.275 grad(E)=7.497 E(BOND)=786.150 E(ANGL)=74.435 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=912.231 E(ELEC)=-20823.128 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-17792.960 grad(E)=5.437 E(BOND)=602.737 E(ANGL)=25.970 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=925.526 E(ELEC)=-20659.229 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-17843.610 grad(E)=5.089 E(BOND)=538.861 E(ANGL)=26.166 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=920.386 E(ELEC)=-20641.060 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-17878.299 grad(E)=5.612 E(BOND)=471.122 E(ANGL)=35.947 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=912.099 E(ELEC)=-20609.504 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-17946.824 grad(E)=6.803 E(BOND)=377.290 E(ANGL)=80.415 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=918.975 E(ELEC)=-20635.542 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-17950.249 grad(E)=6.149 E(BOND)=390.361 E(ANGL)=60.982 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=917.200 E(ELEC)=-20630.830 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-18054.409 grad(E)=5.813 E(BOND)=349.155 E(ANGL)=66.478 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=936.930 E(ELEC)=-20719.009 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-18080.430 grad(E)=6.494 E(BOND)=354.570 E(ANGL)=88.538 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=961.636 E(ELEC)=-20797.210 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-18113.725 grad(E)=8.157 E(BOND)=331.284 E(ANGL)=88.112 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=973.601 E(ELEC)=-20818.760 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-18154.305 grad(E)=5.565 E(BOND)=334.035 E(ANGL)=41.347 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=967.608 E(ELEC)=-20809.332 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18221.046 grad(E)=5.124 E(BOND)=351.299 E(ANGL)=34.566 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=972.707 E(ELEC)=-20891.656 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-18299.217 grad(E)=6.270 E(BOND)=495.529 E(ANGL)=55.504 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=998.545 E(ELEC)=-21160.833 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-18303.269 grad(E)=5.709 E(BOND)=459.676 E(ANGL)=44.672 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=992.866 E(ELEC)=-21112.521 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-18395.070 grad(E)=6.948 E(BOND)=623.388 E(ANGL)=79.358 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1032.863 E(ELEC)=-21442.716 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-18403.329 grad(E)=6.094 E(BOND)=571.213 E(ANGL)=57.671 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1020.634 E(ELEC)=-21364.884 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768816 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-18534.297 grad(E)=5.440 E(BOND)=492.446 E(ANGL)=31.399 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1060.930 E(ELEC)=-21431.110 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-18539.854 grad(E)=5.941 E(BOND)=485.355 E(ANGL)=37.475 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1073.900 E(ELEC)=-21448.622 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0007 ----------------------- | Etotal =-18612.603 grad(E)=6.198 E(BOND)=453.666 E(ANGL)=82.870 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1132.039 E(ELEC)=-21593.216 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0002 ----------------------- | Etotal =-18624.331 grad(E)=5.446 E(BOND)=449.188 E(ANGL)=54.839 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1113.833 E(ELEC)=-21554.229 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7363 X-PLOR> vector do (refx=x) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7363 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7363 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7363 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7363 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7363 SELRPN: 0 atoms have been selected out of 7363 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22089 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20887 exclusions, 7575 interactions(1-4) and 13312 GB exclusions NBONDS: found 768867 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 =-18624.331 grad(E)=5.446 E(BOND)=449.188 E(ANGL)=54.839 | | E(DIHE)=1139.575 E(IMPR)=0.017 E(VDW )=1113.833 E(ELEC)=-21554.229 | | E(HARM)=0.000 E(CDIH)=5.277 E(NCS )=0.000 E(NOE )=167.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18634.138 grad(E)=5.240 E(BOND)=445.891 E(ANGL)=52.936 | | E(DIHE)=1139.360 E(IMPR)=0.017 E(VDW )=1110.480 E(ELEC)=-21554.115 | | E(HARM)=0.001 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=166.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18705.037 grad(E)=3.872 E(BOND)=427.371 E(ANGL)=40.750 | | E(DIHE)=1137.433 E(IMPR)=0.076 E(VDW )=1080.746 E(ELEC)=-21553.080 | | E(HARM)=0.107 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=158.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18754.132 grad(E)=5.066 E(BOND)=443.773 E(ANGL)=41.114 | | E(DIHE)=1134.064 E(IMPR)=0.430 E(VDW )=1030.009 E(ELEC)=-21551.187 | | E(HARM)=0.723 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=145.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18934.749 grad(E)=3.778 E(BOND)=420.678 E(ANGL)=60.847 | | E(DIHE)=1128.164 E(IMPR)=2.883 E(VDW )=951.050 E(ELEC)=-21621.653 | | E(HARM)=2.746 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=117.866 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-19041.417 grad(E)=5.907 E(BOND)=481.932 E(ANGL)=131.169 | | E(DIHE)=1119.593 E(IMPR)=11.243 E(VDW )=842.885 E(ELEC)=-21729.574 | | E(HARM)=9.693 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=81.716 | | 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= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-19209.162 grad(E)=8.352 E(BOND)=486.284 E(ANGL)=309.198 | | E(DIHE)=1106.426 E(IMPR)=41.883 E(VDW )=709.931 E(ELEC)=-21953.159 | | E(HARM)=33.319 E(CDIH)=16.496 E(NCS )=0.000 E(NOE )=40.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0002 ----------------------- | Etotal =-19245.616 grad(E)=5.620 E(BOND)=428.157 E(ANGL)=241.927 | | E(DIHE)=1110.003 E(IMPR)=30.830 E(VDW )=744.436 E(ELEC)=-21887.848 | | E(HARM)=24.504 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=50.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-19404.188 grad(E)=4.690 E(BOND)=373.560 E(ANGL)=285.990 | | E(DIHE)=1099.591 E(IMPR)=52.490 E(VDW )=687.228 E(ELEC)=-21991.605 | | E(HARM)=44.162 E(CDIH)=11.062 E(NCS )=0.000 E(NOE )=33.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-19406.445 grad(E)=4.202 E(BOND)=365.828 E(ANGL)=278.324 | | E(DIHE)=1100.629 E(IMPR)=49.920 E(VDW )=692.510 E(ELEC)=-21980.765 | | E(HARM)=41.701 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=34.785 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-19499.029 grad(E)=3.655 E(BOND)=405.697 E(ANGL)=286.684 | | E(DIHE)=1095.380 E(IMPR)=54.429 E(VDW )=676.140 E(ELEC)=-22102.639 | | E(HARM)=50.732 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=31.116 | | 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 768750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19499.692 grad(E)=3.934 E(BOND)=415.676 E(ANGL)=288.325 | | E(DIHE)=1094.913 E(IMPR)=54.882 E(VDW )=674.756 E(ELEC)=-22113.885 | | E(HARM)=51.667 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=30.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19598.381 grad(E)=3.267 E(BOND)=479.002 E(ANGL)=250.103 | | E(DIHE)=1091.392 E(IMPR)=53.139 E(VDW )=662.260 E(ELEC)=-22227.940 | | E(HARM)=59.778 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=32.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-19603.798 grad(E)=3.953 E(BOND)=515.414 E(ANGL)=242.791 | | E(DIHE)=1090.544 E(IMPR)=52.836 E(VDW )=659.025 E(ELEC)=-22261.534 | | E(HARM)=62.564 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=32.562 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-19678.997 grad(E)=4.459 E(BOND)=553.979 E(ANGL)=189.578 | | E(DIHE)=1087.275 E(IMPR)=47.800 E(VDW )=656.216 E(ELEC)=-22328.599 | | E(HARM)=75.349 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=37.522 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-19685.400 grad(E)=3.452 E(BOND)=529.448 E(ANGL)=196.109 | | E(DIHE)=1087.842 E(IMPR)=48.622 E(VDW )=656.394 E(ELEC)=-22313.945 | | E(HARM)=72.162 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=36.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-19758.807 grad(E)=3.057 E(BOND)=495.738 E(ANGL)=188.390 | | E(DIHE)=1086.456 E(IMPR)=44.861 E(VDW )=658.019 E(ELEC)=-22353.636 | | E(HARM)=80.244 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=39.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-19761.862 grad(E)=3.643 E(BOND)=497.485 E(ANGL)=190.116 | | E(DIHE)=1086.182 E(IMPR)=44.177 E(VDW )=658.729 E(ELEC)=-22363.515 | | E(HARM)=82.559 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=40.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19831.397 grad(E)=3.108 E(BOND)=415.943 E(ANGL)=183.863 | | E(DIHE)=1084.733 E(IMPR)=41.309 E(VDW )=661.300 E(ELEC)=-22361.056 | | E(HARM)=94.960 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=44.004 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-19831.938 grad(E)=2.871 E(BOND)=418.063 E(ANGL)=183.234 | | E(DIHE)=1084.828 E(IMPR)=41.437 E(VDW )=660.954 E(ELEC)=-22361.276 | | E(HARM)=93.840 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=43.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-19872.999 grad(E)=2.944 E(BOND)=376.646 E(ANGL)=168.377 | | E(DIHE)=1082.838 E(IMPR)=40.367 E(VDW )=664.197 E(ELEC)=-22353.107 | | E(HARM)=101.338 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=43.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19873.008 grad(E)=2.983 E(BOND)=376.503 E(ANGL)=168.233 | | E(DIHE)=1082.809 E(IMPR)=40.356 E(VDW )=664.258 E(ELEC)=-22352.979 | | E(HARM)=101.463 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=43.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-19929.329 grad(E)=2.607 E(BOND)=370.781 E(ANGL)=165.709 | | E(DIHE)=1080.658 E(IMPR)=40.263 E(VDW )=667.893 E(ELEC)=-22409.620 | | E(HARM)=110.101 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=42.634 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-19938.183 grad(E)=3.498 E(BOND)=382.756 E(ANGL)=169.467 | | E(DIHE)=1079.625 E(IMPR)=40.503 E(VDW )=670.668 E(ELEC)=-22442.488 | | E(HARM)=115.743 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=42.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20006.564 grad(E)=3.192 E(BOND)=405.559 E(ANGL)=171.943 | | E(DIHE)=1077.350 E(IMPR)=42.372 E(VDW )=679.913 E(ELEC)=-22562.540 | | E(HARM)=132.761 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=41.322 | | 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20006.731 grad(E)=3.326 E(BOND)=409.023 E(ANGL)=172.812 | | E(DIHE)=1077.269 E(IMPR)=42.508 E(VDW )=680.489 E(ELEC)=-22568.786 | | E(HARM)=133.743 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=41.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-20057.665 grad(E)=3.379 E(BOND)=444.013 E(ANGL)=163.772 | | E(DIHE)=1074.884 E(IMPR)=44.544 E(VDW )=689.294 E(ELEC)=-22667.533 | | E(HARM)=150.958 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=39.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-20058.443 grad(E)=3.065 E(BOND)=435.626 E(ANGL)=163.500 | | E(DIHE)=1075.113 E(IMPR)=44.273 E(VDW )=688.188 E(ELEC)=-22656.717 | | E(HARM)=148.927 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=39.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20112.176 grad(E)=2.880 E(BOND)=468.155 E(ANGL)=170.318 | | E(DIHE)=1072.713 E(IMPR)=47.215 E(VDW )=679.563 E(ELEC)=-22752.281 | | E(HARM)=164.209 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=35.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20112.260 grad(E)=2.995 E(BOND)=471.092 E(ANGL)=170.931 | | E(DIHE)=1072.618 E(IMPR)=47.350 E(VDW )=679.250 E(ELEC)=-22756.201 | | E(HARM)=164.874 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=35.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-20173.503 grad(E)=2.568 E(BOND)=488.749 E(ANGL)=188.186 | | E(DIHE)=1070.021 E(IMPR)=51.955 E(VDW )=681.003 E(ELEC)=-22874.264 | | E(HARM)=185.697 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=31.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-20175.910 grad(E)=3.114 E(BOND)=501.656 E(ANGL)=194.818 | | E(DIHE)=1069.422 E(IMPR)=53.251 E(VDW )=681.760 E(ELEC)=-22902.949 | | E(HARM)=191.129 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=30.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-20249.865 grad(E)=2.879 E(BOND)=471.524 E(ANGL)=207.629 | | E(DIHE)=1064.606 E(IMPR)=60.943 E(VDW )=674.119 E(ELEC)=-22979.840 | | E(HARM)=220.749 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=26.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-20251.833 grad(E)=3.384 E(BOND)=473.738 E(ANGL)=212.578 | | E(DIHE)=1063.755 E(IMPR)=62.653 E(VDW )=673.118 E(ELEC)=-22994.546 | | E(HARM)=226.877 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=25.446 | | 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= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20317.605 grad(E)=3.407 E(BOND)=432.821 E(ANGL)=253.736 | | E(DIHE)=1058.236 E(IMPR)=74.756 E(VDW )=663.344 E(ELEC)=-23095.839 | | E(HARM)=269.733 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=22.121 | | E(COUP)=0.000 E(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 =-20318.886 grad(E)=2.963 E(BOND)=431.453 E(ANGL)=246.983 | | E(DIHE)=1058.862 E(IMPR)=73.142 E(VDW )=664.172 E(ELEC)=-23083.525 | | E(HARM)=264.190 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=22.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-20365.020 grad(E)=2.804 E(BOND)=429.009 E(ANGL)=280.244 | | E(DIHE)=1056.201 E(IMPR)=80.725 E(VDW )=667.410 E(ELEC)=-23201.020 | | E(HARM)=299.333 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=21.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20365.448 grad(E)=2.555 E(BOND)=425.893 E(ANGL)=276.682 | | E(DIHE)=1056.424 E(IMPR)=80.026 E(VDW )=666.987 E(ELEC)=-23190.739 | | E(HARM)=296.122 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=21.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20409.425 grad(E)=2.118 E(BOND)=431.652 E(ANGL)=270.910 | | E(DIHE)=1054.514 E(IMPR)=82.418 E(VDW )=667.270 E(ELEC)=-23260.299 | | E(HARM)=322.019 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=20.648 | | 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= 0.0002 ----------------------- | Etotal =-20413.174 grad(E)=2.756 E(BOND)=443.710 E(ANGL)=270.582 | | E(DIHE)=1053.796 E(IMPR)=83.445 E(VDW )=667.858 E(ELEC)=-23287.301 | | E(HARM)=332.561 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=20.481 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22089 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20745.735 grad(E)=2.832 E(BOND)=443.710 E(ANGL)=270.582 | | E(DIHE)=1053.796 E(IMPR)=83.445 E(VDW )=667.858 E(ELEC)=-23287.301 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=20.481 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20754.796 grad(E)=2.331 E(BOND)=437.952 E(ANGL)=269.718 | | E(DIHE)=1053.690 E(IMPR)=83.288 E(VDW )=667.440 E(ELEC)=-23288.951 | | E(HARM)=0.004 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=20.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-20772.391 grad(E)=1.999 E(BOND)=432.190 E(ANGL)=267.788 | | E(DIHE)=1053.247 E(IMPR)=82.645 E(VDW )=665.724 E(ELEC)=-23296.083 | | E(HARM)=0.114 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=20.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20793.032 grad(E)=1.476 E(BOND)=430.041 E(ANGL)=259.258 | | E(DIHE)=1053.102 E(IMPR)=81.476 E(VDW )=663.795 E(ELEC)=-23303.098 | | E(HARM)=0.265 E(CDIH)=1.580 E(NCS )=0.000 E(NOE )=20.550 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-20802.024 grad(E)=2.184 E(BOND)=439.785 E(ANGL)=251.549 | | E(DIHE)=1052.960 E(IMPR)=80.221 E(VDW )=661.640 E(ELEC)=-23311.734 | | E(HARM)=0.639 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=20.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20834.804 grad(E)=2.143 E(BOND)=443.695 E(ANGL)=234.180 | | E(DIHE)=1053.386 E(IMPR)=78.050 E(VDW )=659.134 E(ELEC)=-23330.582 | | E(HARM)=1.918 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=21.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20835.161 grad(E)=2.377 E(BOND)=446.380 E(ANGL)=233.010 | | E(DIHE)=1053.450 E(IMPR)=77.875 E(VDW )=658.906 E(ELEC)=-23332.771 | | E(HARM)=2.129 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=22.053 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-20870.011 grad(E)=2.013 E(BOND)=447.196 E(ANGL)=233.743 | | E(DIHE)=1053.355 E(IMPR)=77.153 E(VDW )=654.030 E(ELEC)=-23367.701 | | E(HARM)=4.920 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=23.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-20870.093 grad(E)=2.111 E(BOND)=448.317 E(ANGL)=234.205 | | E(DIHE)=1053.360 E(IMPR)=77.158 E(VDW )=653.821 E(ELEC)=-23369.477 | | E(HARM)=5.102 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=23.825 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-20896.934 grad(E)=2.028 E(BOND)=446.364 E(ANGL)=242.891 | | E(DIHE)=1052.750 E(IMPR)=77.989 E(VDW )=650.364 E(ELEC)=-23403.889 | | E(HARM)=8.690 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=25.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20896.948 grad(E)=1.984 E(BOND)=445.967 E(ANGL)=242.602 | | E(DIHE)=1052.762 E(IMPR)=77.963 E(VDW )=650.428 E(ELEC)=-23403.138 | | E(HARM)=8.598 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=25.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-20921.725 grad(E)=1.963 E(BOND)=437.777 E(ANGL)=244.382 | | E(DIHE)=1052.307 E(IMPR)=79.297 E(VDW )=652.498 E(ELEC)=-23429.016 | | E(HARM)=12.662 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=26.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-20921.779 grad(E)=2.055 E(BOND)=438.279 E(ANGL)=244.618 | | E(DIHE)=1052.287 E(IMPR)=79.370 E(VDW )=652.617 E(ELEC)=-23430.281 | | E(HARM)=12.890 E(CDIH)=1.691 E(NCS )=0.000 E(NOE )=26.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-20956.460 grad(E)=1.853 E(BOND)=434.272 E(ANGL)=250.586 | | E(DIHE)=1051.209 E(IMPR)=81.600 E(VDW )=651.546 E(ELEC)=-23472.555 | | E(HARM)=18.551 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=26.621 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20962.907 grad(E)=2.762 E(BOND)=443.268 E(ANGL)=257.330 | | E(DIHE)=1050.594 E(IMPR)=83.202 E(VDW )=651.350 E(ELEC)=-23500.410 | | E(HARM)=23.090 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=26.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21014.677 grad(E)=2.385 E(BOND)=445.279 E(ANGL)=276.369 | | E(DIHE)=1048.736 E(IMPR)=88.541 E(VDW )=649.629 E(ELEC)=-23588.205 | | E(HARM)=37.270 E(CDIH)=2.243 E(NCS )=0.000 E(NOE )=25.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21018.287 grad(E)=3.059 E(BOND)=455.242 E(ANGL)=285.711 | | E(DIHE)=1048.207 E(IMPR)=90.563 E(VDW )=649.620 E(ELEC)=-23618.551 | | E(HARM)=43.140 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=25.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21075.058 grad(E)=2.471 E(BOND)=450.696 E(ANGL)=310.606 | | E(DIHE)=1046.785 E(IMPR)=99.268 E(VDW )=654.901 E(ELEC)=-23734.699 | | E(HARM)=70.009 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=24.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-21075.092 grad(E)=2.531 E(BOND)=451.539 E(ANGL)=311.465 | | E(DIHE)=1046.756 E(IMPR)=99.504 E(VDW )=655.083 E(ELEC)=-23737.631 | | E(HARM)=70.782 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=24.043 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-21112.144 grad(E)=2.542 E(BOND)=464.826 E(ANGL)=322.577 | | E(DIHE)=1044.868 E(IMPR)=104.847 E(VDW )=657.431 E(ELEC)=-23826.052 | | E(HARM)=93.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=23.162 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21112.216 grad(E)=2.434 E(BOND)=462.974 E(ANGL)=321.932 | | E(DIHE)=1044.943 E(IMPR)=104.611 E(VDW )=657.296 E(ELEC)=-23822.327 | | E(HARM)=91.993 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=23.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21156.719 grad(E)=2.157 E(BOND)=469.325 E(ANGL)=325.886 | | E(DIHE)=1043.167 E(IMPR)=107.776 E(VDW )=662.731 E(ELEC)=-23903.641 | | E(HARM)=113.285 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=22.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21161.047 grad(E)=2.887 E(BOND)=482.300 E(ANGL)=329.952 | | E(DIHE)=1042.509 E(IMPR)=109.270 E(VDW )=665.409 E(ELEC)=-23938.251 | | E(HARM)=123.173 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=22.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21212.595 grad(E)=2.531 E(BOND)=480.402 E(ANGL)=332.719 | | E(DIHE)=1041.084 E(IMPR)=112.951 E(VDW )=679.732 E(ELEC)=-24044.033 | | E(HARM)=158.870 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=22.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21212.737 grad(E)=2.666 E(BOND)=482.134 E(ANGL)=333.366 | | E(DIHE)=1041.028 E(IMPR)=113.185 E(VDW )=680.597 E(ELEC)=-24049.929 | | E(HARM)=161.019 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=22.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21255.655 grad(E)=2.611 E(BOND)=475.253 E(ANGL)=332.686 | | E(DIHE)=1040.004 E(IMPR)=114.539 E(VDW )=693.503 E(ELEC)=-24133.588 | | E(HARM)=196.732 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=22.493 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21255.672 grad(E)=2.561 E(BOND)=474.767 E(ANGL)=332.566 | | E(DIHE)=1040.018 E(IMPR)=114.506 E(VDW )=693.235 E(ELEC)=-24131.973 | | E(HARM)=196.001 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=22.486 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-21296.645 grad(E)=2.356 E(BOND)=465.297 E(ANGL)=326.485 | | E(DIHE)=1039.706 E(IMPR)=113.986 E(VDW )=707.838 E(ELEC)=-24204.703 | | E(HARM)=229.507 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=22.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21296.687 grad(E)=2.432 E(BOND)=465.961 E(ANGL)=326.495 | | E(DIHE)=1039.699 E(IMPR)=113.981 E(VDW )=708.356 E(ELEC)=-24207.143 | | E(HARM)=230.689 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=23.002 | | 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= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-21334.090 grad(E)=2.268 E(BOND)=464.372 E(ANGL)=316.294 | | E(DIHE)=1039.164 E(IMPR)=112.002 E(VDW )=722.892 E(ELEC)=-24277.864 | | E(HARM)=262.488 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=24.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21334.102 grad(E)=2.307 E(BOND)=464.832 E(ANGL)=316.216 | | E(DIHE)=1039.156 E(IMPR)=111.974 E(VDW )=723.171 E(ELEC)=-24279.147 | | E(HARM)=263.092 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=24.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21367.178 grad(E)=2.230 E(BOND)=471.237 E(ANGL)=300.066 | | E(DIHE)=1037.745 E(IMPR)=109.504 E(VDW )=733.041 E(ELEC)=-24339.099 | | E(HARM)=292.684 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=25.186 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21367.193 grad(E)=2.184 E(BOND)=470.607 E(ANGL)=300.280 | | E(DIHE)=1037.771 E(IMPR)=109.544 E(VDW )=732.821 E(ELEC)=-24337.859 | | E(HARM)=292.047 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=25.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21396.240 grad(E)=2.065 E(BOND)=471.946 E(ANGL)=284.233 | | E(DIHE)=1036.235 E(IMPR)=108.104 E(VDW )=745.689 E(ELEC)=-24390.146 | | E(HARM)=318.262 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=26.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21396.252 grad(E)=2.024 E(BOND)=471.517 E(ANGL)=284.436 | | E(DIHE)=1036.260 E(IMPR)=108.122 E(VDW )=745.420 E(ELEC)=-24389.112 | | E(HARM)=317.724 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=26.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-21418.511 grad(E)=1.821 E(BOND)=469.081 E(ANGL)=277.563 | | E(DIHE)=1035.710 E(IMPR)=107.864 E(VDW )=759.560 E(ELEC)=-24439.256 | | E(HARM)=339.634 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=28.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-21418.772 grad(E)=1.639 E(BOND)=467.581 E(ANGL)=277.836 | | E(DIHE)=1035.746 E(IMPR)=107.856 E(VDW )=758.132 E(ELEC)=-24434.378 | | E(HARM)=337.436 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=28.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-21433.774 grad(E)=1.579 E(BOND)=465.576 E(ANGL)=272.527 | | E(DIHE)=1035.292 E(IMPR)=108.161 E(VDW )=764.245 E(ELEC)=-24459.601 | | E(HARM)=348.886 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=28.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-21433.788 grad(E)=1.625 E(BOND)=465.864 E(ANGL)=272.423 | | E(DIHE)=1035.280 E(IMPR)=108.174 E(VDW )=764.439 E(ELEC)=-24460.377 | | E(HARM)=349.246 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=28.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21452.145 grad(E)=1.462 E(BOND)=465.836 E(ANGL)=269.173 | | E(DIHE)=1034.335 E(IMPR)=108.723 E(VDW )=766.655 E(ELEC)=-24486.918 | | E(HARM)=359.494 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=28.576 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7363 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7363 atoms have been selected out of 7363 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85655 3.56998 -13.08172 velocity [A/ps] : 0.00458 -0.00330 0.01191 ang. mom. [amu A/ps] : 32144.32963 44750.47510 43938.40704 kin. ener. [Kcal/mol] : 0.07649 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85655 3.56998 -13.08172 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)=-19626.534 E(kin)=2185.105 temperature=99.560 | | Etotal =-21811.639 grad(E)=1.541 E(BOND)=465.836 E(ANGL)=269.173 | | E(DIHE)=1034.335 E(IMPR)=108.723 E(VDW )=766.655 E(ELEC)=-24486.918 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=28.576 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17577.259 E(kin)=1940.197 temperature=88.402 | | Etotal =-19517.456 grad(E)=16.688 E(BOND)=1166.665 E(ANGL)=800.374 | | E(DIHE)=1036.874 E(IMPR)=145.181 E(VDW )=708.921 E(ELEC)=-24124.630 | | E(HARM)=713.894 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=30.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18334.793 E(kin)=1864.906 temperature=84.971 | | Etotal =-20199.700 grad(E)=13.922 E(BOND)=920.351 E(ANGL)=650.959 | | E(DIHE)=1036.920 E(IMPR)=127.353 E(VDW )=802.620 E(ELEC)=-24315.708 | | E(HARM)=539.694 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=32.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=647.907 E(kin)=227.106 temperature=10.348 | | Etotal =522.346 grad(E)=2.386 E(BOND)=120.252 E(ANGL)=114.592 | | E(DIHE)=0.911 E(IMPR)=10.572 E(VDW )=58.900 E(ELEC)=141.168 | | E(HARM)=245.942 E(CDIH)=1.024 E(NCS )=0.000 E(NOE )=2.439 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17849.028 E(kin)=2246.399 temperature=102.353 | | Etotal =-20095.426 grad(E)=15.757 E(BOND)=903.642 E(ANGL)=767.433 | | E(DIHE)=1036.226 E(IMPR)=183.482 E(VDW )=880.632 E(ELEC)=-24530.416 | | E(HARM)=617.579 E(CDIH)=6.489 E(NCS )=0.000 E(NOE )=39.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17657.889 E(kin)=2249.725 temperature=102.505 | | Etotal =-19907.614 grad(E)=15.238 E(BOND)=976.238 E(ANGL)=740.696 | | E(DIHE)=1036.240 E(IMPR)=169.054 E(VDW )=787.971 E(ELEC)=-24356.094 | | E(HARM)=698.657 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=33.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.337 E(kin)=142.572 temperature=6.496 | | Etotal =178.308 grad(E)=1.340 E(BOND)=97.817 E(ANGL)=76.114 | | E(DIHE)=0.769 E(IMPR)=10.915 E(VDW )=50.676 E(ELEC)=142.694 | | E(HARM)=34.999 E(CDIH)=0.909 E(NCS )=0.000 E(NOE )=2.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17996.341 E(kin)=2057.316 temperature=93.738 | | Etotal =-20053.657 grad(E)=14.580 E(BOND)=948.295 E(ANGL)=695.828 | | E(DIHE)=1036.580 E(IMPR)=148.203 E(VDW )=795.296 E(ELEC)=-24335.901 | | E(HARM)=619.176 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=33.363 | | 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 100 steps ----------------------- | E(kin)+E(total)=573.741 E(kin)=270.136 temperature=12.308 | | Etotal =416.711 grad(E)=2.044 E(BOND)=113.116 E(ANGL)=107.124 | | E(DIHE)=0.909 E(IMPR)=23.456 E(VDW )=55.428 E(ELEC)=143.363 | | E(HARM)=192.804 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=2.466 | | 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 771050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17821.345 E(kin)=2272.956 temperature=103.563 | | Etotal =-20094.300 grad(E)=14.139 E(BOND)=923.696 E(ANGL)=675.197 | | E(DIHE)=1045.546 E(IMPR)=177.074 E(VDW )=722.009 E(ELEC)=-24335.742 | | E(HARM)=660.296 E(CDIH)=7.488 E(NCS )=0.000 E(NOE )=30.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17856.317 E(kin)=2191.128 temperature=99.835 | | Etotal =-20047.445 grad(E)=14.812 E(BOND)=955.117 E(ANGL)=712.297 | | E(DIHE)=1042.362 E(IMPR)=180.324 E(VDW )=822.703 E(ELEC)=-24425.674 | | E(HARM)=624.330 E(CDIH)=6.175 E(NCS )=0.000 E(NOE )=34.920 | | 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)=22.939 E(kin)=117.411 temperature=5.350 | | Etotal =114.592 grad(E)=1.160 E(BOND)=84.601 E(ANGL)=53.873 | | E(DIHE)=3.090 E(IMPR)=1.997 E(VDW )=57.127 E(ELEC)=57.033 | | E(HARM)=21.143 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=3.854 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17949.666 E(kin)=2101.920 temperature=95.770 | | Etotal =-20051.586 grad(E)=14.658 E(BOND)=950.569 E(ANGL)=701.318 | | E(DIHE)=1038.507 E(IMPR)=158.910 E(VDW )=804.431 E(ELEC)=-24365.825 | | E(HARM)=620.894 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=33.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=473.270 E(kin)=239.213 temperature=10.899 | | Etotal =346.628 grad(E)=1.802 E(BOND)=104.529 E(ANGL)=93.156 | | E(DIHE)=3.341 E(IMPR)=24.442 E(VDW )=57.471 E(ELEC)=128.752 | | E(HARM)=157.915 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=3.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17906.354 E(kin)=2110.515 temperature=96.162 | | Etotal =-20016.869 grad(E)=15.094 E(BOND)=976.871 E(ANGL)=709.908 | | E(DIHE)=1055.145 E(IMPR)=149.362 E(VDW )=795.570 E(ELEC)=-24383.875 | | E(HARM)=639.756 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=34.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17876.180 E(kin)=2207.068 temperature=100.561 | | Etotal =-20083.248 grad(E)=14.818 E(BOND)=944.683 E(ANGL)=710.159 | | E(DIHE)=1051.185 E(IMPR)=164.546 E(VDW )=790.549 E(ELEC)=-24435.981 | | E(HARM)=653.910 E(CDIH)=6.042 E(NCS )=0.000 E(NOE )=31.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.188 E(kin)=83.339 temperature=3.797 | | Etotal =78.770 grad(E)=0.651 E(BOND)=65.200 E(ANGL)=34.935 | | E(DIHE)=2.710 E(IMPR)=7.223 E(VDW )=37.062 E(ELEC)=48.729 | | E(HARM)=4.920 E(CDIH)=1.218 E(NCS )=0.000 E(NOE )=1.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17931.295 E(kin)=2128.207 temperature=96.968 | | Etotal =-20059.502 grad(E)=14.698 E(BOND)=949.097 E(ANGL)=703.528 | | E(DIHE)=1041.677 E(IMPR)=160.319 E(VDW )=800.961 E(ELEC)=-24383.364 | | E(HARM)=629.148 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=33.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=411.275 E(kin)=216.164 temperature=9.849 | | Etotal =303.072 grad(E)=1.595 E(BOND)=96.249 E(ANGL)=82.634 | | E(DIHE)=6.352 E(IMPR)=21.611 E(VDW )=53.449 E(ELEC)=118.107 | | E(HARM)=137.526 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85386 3.56758 -13.08240 velocity [A/ps] : 0.02866 0.01165 -0.00523 ang. mom. [amu A/ps] : -93589.08681 49764.26848 -14500.35666 kin. ener. [Kcal/mol] : 0.43323 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: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85386 3.56758 -13.08240 velocity [A/ps] : 0.01519 0.00020 -0.00422 ang. mom. [amu A/ps] : 163348.14931 94506.91310 208061.22914 kin. ener. [Kcal/mol] : 0.10939 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85386 3.56758 -13.08240 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)=-16227.133 E(kin)=4429.493 temperature=201.822 | | Etotal =-20656.626 grad(E)=14.819 E(BOND)=976.871 E(ANGL)=709.908 | | E(DIHE)=1055.145 E(IMPR)=149.362 E(VDW )=795.570 E(ELEC)=-24383.875 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=34.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13357.817 E(kin)=4163.469 temperature=189.701 | | Etotal =-17521.286 grad(E)=24.011 E(BOND)=1908.740 E(ANGL)=1325.260 | | E(DIHE)=1056.236 E(IMPR)=190.838 E(VDW )=694.298 E(ELEC)=-23999.355 | | E(HARM)=1251.295 E(CDIH)=11.227 E(NCS )=0.000 E(NOE )=40.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14470.443 E(kin)=3921.716 temperature=178.686 | | Etotal =-18392.160 grad(E)=21.817 E(BOND)=1567.569 E(ANGL)=1174.349 | | E(DIHE)=1055.819 E(IMPR)=172.456 E(VDW )=820.493 E(ELEC)=-24244.432 | | E(HARM)=1008.423 E(CDIH)=9.779 E(NCS )=0.000 E(NOE )=43.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=929.895 E(kin)=277.716 temperature=12.654 | | Etotal =768.893 grad(E)=1.828 E(BOND)=152.174 E(ANGL)=142.101 | | E(DIHE)=1.925 E(IMPR)=12.845 E(VDW )=87.758 E(ELEC)=185.699 | | E(HARM)=431.250 E(CDIH)=2.144 E(NCS )=0.000 E(NOE )=3.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13465.945 E(kin)=4409.930 temperature=200.931 | | Etotal =-17875.876 grad(E)=23.929 E(BOND)=1691.587 E(ANGL)=1352.127 | | E(DIHE)=1044.917 E(IMPR)=192.796 E(VDW )=951.206 E(ELEC)=-24291.702 | | E(HARM)=1122.137 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=52.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13376.452 E(kin)=4414.853 temperature=201.155 | | Etotal =-17791.305 grad(E)=23.299 E(BOND)=1713.015 E(ANGL)=1300.171 | | E(DIHE)=1049.533 E(IMPR)=191.160 E(VDW )=832.117 E(ELEC)=-24109.346 | | E(HARM)=1180.109 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=41.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.458 E(kin)=131.415 temperature=5.988 | | Etotal =136.459 grad(E)=0.900 E(BOND)=98.557 E(ANGL)=77.394 | | E(DIHE)=3.139 E(IMPR)=2.634 E(VDW )=83.019 E(ELEC)=108.306 | | E(HARM)=28.114 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=4.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13923.447 E(kin)=4168.285 temperature=189.920 | | Etotal =-18091.732 grad(E)=22.558 E(BOND)=1640.292 E(ANGL)=1237.260 | | E(DIHE)=1052.676 E(IMPR)=181.808 E(VDW )=826.305 E(ELEC)=-24176.889 | | E(HARM)=1094.266 E(CDIH)=9.859 E(NCS )=0.000 E(NOE )=42.690 | | 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 100 steps ----------------------- | E(kin)+E(total)=855.766 E(kin)=328.624 temperature=14.973 | | Etotal =628.622 grad(E)=1.620 E(BOND)=147.390 E(ANGL)=130.572 | | E(DIHE)=4.082 E(IMPR)=13.170 E(VDW )=85.619 E(ELEC)=166.341 | | E(HARM)=317.415 E(CDIH)=2.090 E(NCS )=0.000 E(NOE )=4.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13413.559 E(kin)=4378.379 temperature=199.493 | | Etotal =-17791.938 grad(E)=23.252 E(BOND)=1711.086 E(ANGL)=1303.908 | | E(DIHE)=1043.278 E(IMPR)=171.315 E(VDW )=797.589 E(ELEC)=-24071.417 | | E(HARM)=1190.324 E(CDIH)=9.799 E(NCS )=0.000 E(NOE )=52.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13485.589 E(kin)=4378.924 temperature=199.518 | | Etotal =-17864.513 grad(E)=23.145 E(BOND)=1694.958 E(ANGL)=1269.700 | | E(DIHE)=1045.625 E(IMPR)=180.245 E(VDW )=850.096 E(ELEC)=-24105.171 | | E(HARM)=1142.082 E(CDIH)=10.138 E(NCS )=0.000 E(NOE )=47.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.553 E(kin)=105.298 temperature=4.798 | | Etotal =110.543 grad(E)=0.690 E(BOND)=74.506 E(ANGL)=57.985 | | E(DIHE)=2.702 E(IMPR)=6.962 E(VDW )=45.067 E(ELEC)=68.719 | | E(HARM)=27.490 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=3.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13777.495 E(kin)=4238.498 temperature=193.120 | | Etotal =-18015.993 grad(E)=22.754 E(BOND)=1658.514 E(ANGL)=1248.073 | | E(DIHE)=1050.326 E(IMPR)=181.287 E(VDW )=834.235 E(ELEC)=-24152.983 | | E(HARM)=1110.205 E(CDIH)=9.952 E(NCS )=0.000 E(NOE )=44.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=728.852 E(kin)=292.492 temperature=13.327 | | Etotal =528.195 grad(E)=1.409 E(BOND)=130.373 E(ANGL)=112.786 | | E(DIHE)=4.959 E(IMPR)=11.503 E(VDW )=75.431 E(ELEC)=145.476 | | E(HARM)=260.631 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=4.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13620.118 E(kin)=4467.219 temperature=203.541 | | Etotal =-18087.338 grad(E)=22.327 E(BOND)=1636.048 E(ANGL)=1218.249 | | E(DIHE)=1047.561 E(IMPR)=161.920 E(VDW )=870.595 E(ELEC)=-24154.058 | | E(HARM)=1066.952 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=57.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13535.024 E(kin)=4426.049 temperature=201.665 | | Etotal =-17961.073 grad(E)=23.045 E(BOND)=1688.073 E(ANGL)=1270.557 | | E(DIHE)=1046.727 E(IMPR)=168.945 E(VDW )=859.748 E(ELEC)=-24174.351 | | E(HARM)=1118.162 E(CDIH)=9.841 E(NCS )=0.000 E(NOE )=51.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.081 E(kin)=77.022 temperature=3.509 | | Etotal =88.232 grad(E)=0.475 E(BOND)=76.423 E(ANGL)=37.557 | | E(DIHE)=1.674 E(IMPR)=4.840 E(VDW )=32.496 E(ELEC)=71.432 | | E(HARM)=35.736 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=5.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13716.877 E(kin)=4285.386 temperature=195.256 | | Etotal =-18002.263 grad(E)=22.827 E(BOND)=1665.904 E(ANGL)=1253.694 | | E(DIHE)=1049.426 E(IMPR)=178.201 E(VDW )=840.613 E(ELEC)=-24158.325 | | E(HARM)=1112.194 E(CDIH)=9.924 E(NCS )=0.000 E(NOE )=46.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=640.679 E(kin)=268.779 temperature=12.246 | | Etotal =460.167 grad(E)=1.249 E(BOND)=119.882 E(ANGL)=99.940 | | E(DIHE)=4.644 E(IMPR)=11.561 E(VDW )=68.216 E(ELEC)=131.277 | | E(HARM)=226.445 E(CDIH)=2.158 E(NCS )=0.000 E(NOE )=5.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85505 3.56884 -13.08055 velocity [A/ps] : -0.00592 0.03041 -0.03353 ang. mom. [amu A/ps] :-105720.92975 2244.13447-107709.49030 kin. ener. [Kcal/mol] : 0.91686 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: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85505 3.56884 -13.08055 velocity [A/ps] : 0.00764 0.01149 -0.00696 ang. mom. [amu A/ps] : 227738.36092 54176.26913-516748.80386 kin. ener. [Kcal/mol] : 0.10507 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85505 3.56884 -13.08055 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12604.813 E(kin)=6549.477 temperature=298.415 | | Etotal =-19154.290 grad(E)=21.881 E(BOND)=1636.048 E(ANGL)=1218.249 | | E(DIHE)=1047.561 E(IMPR)=161.920 E(VDW )=870.595 E(ELEC)=-24154.058 | | E(HARM)=0.000 E(CDIH)=8.070 E(NCS )=0.000 E(NOE )=57.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8920.586 E(kin)=6345.477 temperature=289.120 | | Etotal =-15266.062 grad(E)=29.805 E(BOND)=2582.096 E(ANGL)=1894.003 | | E(DIHE)=1045.865 E(IMPR)=218.549 E(VDW )=693.450 E(ELEC)=-23558.935 | | E(HARM)=1793.558 E(CDIH)=12.220 E(NCS )=0.000 E(NOE )=53.131 | | 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)=-10398.476 E(kin)=5981.012 temperature=272.514 | | Etotal =-16379.489 grad(E)=27.825 E(BOND)=2275.217 E(ANGL)=1670.026 | | E(DIHE)=1048.412 E(IMPR)=186.754 E(VDW )=833.670 E(ELEC)=-23844.259 | | E(HARM)=1377.040 E(CDIH)=13.735 E(NCS )=0.000 E(NOE )=59.917 | | 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)=1193.989 E(kin)=309.854 temperature=14.118 | | Etotal =1005.118 grad(E)=1.635 E(BOND)=185.157 E(ANGL)=159.434 | | E(DIHE)=3.012 E(IMPR)=14.521 E(VDW )=113.097 E(ELEC)=228.472 | | E(HARM)=584.871 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=3.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8990.087 E(kin)=6577.046 temperature=299.671 | | Etotal =-15567.133 grad(E)=30.391 E(BOND)=2545.904 E(ANGL)=1894.770 | | E(DIHE)=1059.775 E(IMPR)=212.997 E(VDW )=960.661 E(ELEC)=-23889.202 | | E(HARM)=1568.948 E(CDIH)=13.863 E(NCS )=0.000 E(NOE )=65.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8883.893 E(kin)=6604.401 temperature=300.918 | | Etotal =-15488.294 grad(E)=29.586 E(BOND)=2509.283 E(ANGL)=1831.850 | | E(DIHE)=1055.830 E(IMPR)=217.580 E(VDW )=864.969 E(ELEC)=-23663.981 | | E(HARM)=1630.015 E(CDIH)=13.889 E(NCS )=0.000 E(NOE )=52.272 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.720 E(kin)=111.967 temperature=5.102 | | Etotal =124.290 grad(E)=0.601 E(BOND)=90.700 E(ANGL)=67.086 | | E(DIHE)=4.636 E(IMPR)=3.212 E(VDW )=77.031 E(ELEC)=111.862 | | E(HARM)=46.645 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=5.874 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9641.185 E(kin)=6292.706 temperature=286.716 | | Etotal =-15933.891 grad(E)=28.705 E(BOND)=2392.250 E(ANGL)=1750.938 | | E(DIHE)=1052.121 E(IMPR)=202.167 E(VDW )=849.320 E(ELEC)=-23754.120 | | E(HARM)=1503.527 E(CDIH)=13.812 E(NCS )=0.000 E(NOE )=56.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1134.533 E(kin)=389.135 temperature=17.730 | | Etotal =843.452 grad(E)=1.514 E(BOND)=186.953 E(ANGL)=146.651 | | E(DIHE)=5.389 E(IMPR)=18.659 E(VDW )=98.016 E(ELEC)=201.200 | | E(HARM)=433.733 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=6.089 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8924.676 E(kin)=6587.812 temperature=300.162 | | Etotal =-15512.488 grad(E)=29.558 E(BOND)=2487.907 E(ANGL)=1809.840 | | E(DIHE)=1066.158 E(IMPR)=185.294 E(VDW )=803.450 E(ELEC)=-23574.316 | | E(HARM)=1627.503 E(CDIH)=14.352 E(NCS )=0.000 E(NOE )=67.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8969.677 E(kin)=6571.462 temperature=299.417 | | Etotal =-15541.139 grad(E)=29.450 E(BOND)=2491.731 E(ANGL)=1801.639 | | E(DIHE)=1063.063 E(IMPR)=196.988 E(VDW )=890.230 E(ELEC)=-23652.511 | | E(HARM)=1590.178 E(CDIH)=13.948 E(NCS )=0.000 E(NOE )=63.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.068 E(kin)=97.860 temperature=4.459 | | Etotal =105.367 grad(E)=0.588 E(BOND)=83.296 E(ANGL)=58.859 | | E(DIHE)=2.275 E(IMPR)=9.709 E(VDW )=70.641 E(ELEC)=99.340 | | E(HARM)=31.188 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=7.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9417.349 E(kin)=6385.625 temperature=290.950 | | Etotal =-15802.974 grad(E)=28.954 E(BOND)=2425.410 E(ANGL)=1767.838 | | E(DIHE)=1055.768 E(IMPR)=200.441 E(VDW )=862.956 E(ELEC)=-23720.250 | | E(HARM)=1532.411 E(CDIH)=13.857 E(NCS )=0.000 E(NOE )=58.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=979.266 E(kin)=348.440 temperature=15.876 | | Etotal =715.719 grad(E)=1.329 E(BOND)=166.772 E(ANGL)=126.743 | | E(DIHE)=6.906 E(IMPR)=16.416 E(VDW )=91.870 E(ELEC)=180.475 | | E(HARM)=356.944 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=7.499 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9144.570 E(kin)=6854.359 temperature=312.307 | | Etotal =-15998.929 grad(E)=28.023 E(BOND)=2286.862 E(ANGL)=1695.172 | | E(DIHE)=1073.520 E(IMPR)=185.280 E(VDW )=948.969 E(ELEC)=-23766.120 | | E(HARM)=1514.277 E(CDIH)=18.838 E(NCS )=0.000 E(NOE )=44.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9011.776 E(kin)=6625.541 temperature=301.881 | | Etotal =-15637.317 grad(E)=29.359 E(BOND)=2478.623 E(ANGL)=1808.593 | | E(DIHE)=1064.663 E(IMPR)=187.969 E(VDW )=842.796 E(ELEC)=-23685.821 | | E(HARM)=1593.916 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=57.903 | | 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)=63.975 E(kin)=92.742 temperature=4.226 | | Etotal =121.376 grad(E)=0.583 E(BOND)=76.741 E(ANGL)=55.908 | | E(DIHE)=3.376 E(IMPR)=8.434 E(VDW )=54.609 E(ELEC)=92.152 | | E(HARM)=40.110 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=7.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9315.956 E(kin)=6445.604 temperature=293.682 | | Etotal =-15761.560 grad(E)=29.055 E(BOND)=2438.713 E(ANGL)=1778.027 | | E(DIHE)=1057.992 E(IMPR)=197.323 E(VDW )=857.916 E(ELEC)=-23711.643 | | E(HARM)=1547.787 E(CDIH)=13.903 E(NCS )=0.000 E(NOE )=58.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=866.653 E(kin)=322.491 temperature=14.694 | | Etotal =626.912 grad(E)=1.200 E(BOND)=151.205 E(ANGL)=114.633 | | E(DIHE)=7.311 E(IMPR)=15.782 E(VDW )=84.568 E(ELEC)=163.627 | | E(HARM)=310.915 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=7.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85724 3.56717 -13.08786 velocity [A/ps] : 0.02942 0.00485 -0.03248 ang. mom. [amu A/ps] :-203743.69644 144203.87450-183424.90962 kin. ener. [Kcal/mol] : 0.85532 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: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85724 3.56717 -13.08786 velocity [A/ps] : -0.03491 -0.01539 0.01378 ang. mom. [amu A/ps] : -21313.28617 439402.67226-266772.51553 kin. ener. [Kcal/mol] : 0.72405 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85724 3.56717 -13.08786 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)=-8697.696 E(kin)=8815.510 temperature=401.663 | | Etotal =-17513.206 grad(E)=27.548 E(BOND)=2286.862 E(ANGL)=1695.172 | | E(DIHE)=1073.520 E(IMPR)=185.280 E(VDW )=948.969 E(ELEC)=-23766.120 | | E(HARM)=0.000 E(CDIH)=18.838 E(NCS )=0.000 E(NOE )=44.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4310.087 E(kin)=8541.439 temperature=389.175 | | Etotal =-12851.526 grad(E)=35.023 E(BOND)=3405.686 E(ANGL)=2435.246 | | E(DIHE)=1073.403 E(IMPR)=217.005 E(VDW )=681.854 E(ELEC)=-23064.763 | | E(HARM)=2302.007 E(CDIH)=16.417 E(NCS )=0.000 E(NOE )=81.618 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6152.319 E(kin)=8059.837 temperature=367.232 | | Etotal =-14212.157 grad(E)=32.858 E(BOND)=3013.147 E(ANGL)=2236.653 | | E(DIHE)=1073.229 E(IMPR)=203.136 E(VDW )=878.124 E(ELEC)=-23500.564 | | E(HARM)=1794.770 E(CDIH)=16.445 E(NCS )=0.000 E(NOE )=72.903 | | 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)=1468.046 E(kin)=368.757 temperature=16.802 | | Etotal =1289.468 grad(E)=1.698 E(BOND)=225.731 E(ANGL)=200.383 | | E(DIHE)=5.205 E(IMPR)=15.147 E(VDW )=161.381 E(ELEC)=297.051 | | E(HARM)=777.234 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=8.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772377 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4543.573 E(kin)=8737.252 temperature=398.097 | | Etotal =-13280.825 grad(E)=35.421 E(BOND)=3284.550 E(ANGL)=2535.754 | | E(DIHE)=1081.543 E(IMPR)=238.868 E(VDW )=1039.818 E(ELEC)=-23587.382 | | E(HARM)=2033.993 E(CDIH)=22.648 E(NCS )=0.000 E(NOE )=69.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4419.230 E(kin)=8824.578 temperature=402.076 | | Etotal =-13243.808 grad(E)=34.581 E(BOND)=3285.205 E(ANGL)=2419.668 | | E(DIHE)=1081.943 E(IMPR)=230.123 E(VDW )=863.868 E(ELEC)=-23268.699 | | E(HARM)=2058.111 E(CDIH)=17.842 E(NCS )=0.000 E(NOE )=68.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.863 E(kin)=123.404 temperature=5.623 | | Etotal =153.948 grad(E)=0.702 E(BOND)=111.630 E(ANGL)=94.852 | | E(DIHE)=3.444 E(IMPR)=8.917 E(VDW )=101.022 E(ELEC)=145.134 | | E(HARM)=71.743 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=10.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5285.774 E(kin)=8442.208 temperature=384.654 | | Etotal =-13727.982 grad(E)=33.719 E(BOND)=3149.176 E(ANGL)=2328.161 | | E(DIHE)=1077.586 E(IMPR)=216.629 E(VDW )=870.996 E(ELEC)=-23384.631 | | E(HARM)=1926.440 E(CDIH)=17.143 E(NCS )=0.000 E(NOE )=70.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1354.019 E(kin)=470.970 temperature=21.459 | | Etotal =1038.094 grad(E)=1.559 E(BOND)=224.080 E(ANGL)=181.518 | | E(DIHE)=6.202 E(IMPR)=18.345 E(VDW )=134.817 E(ELEC)=260.944 | | E(HARM)=567.413 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=9.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4507.055 E(kin)=8808.380 temperature=401.338 | | Etotal =-13315.435 grad(E)=33.946 E(BOND)=3142.112 E(ANGL)=2409.801 | | E(DIHE)=1084.186 E(IMPR)=229.311 E(VDW )=834.173 E(ELEC)=-23136.931 | | E(HARM)=2035.078 E(CDIH)=19.019 E(NCS )=0.000 E(NOE )=67.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4581.647 E(kin)=8769.890 temperature=399.584 | | Etotal =-13351.537 grad(E)=34.384 E(BOND)=3239.982 E(ANGL)=2405.767 | | E(DIHE)=1088.590 E(IMPR)=231.164 E(VDW )=949.026 E(ELEC)=-23356.525 | | E(HARM)=1999.328 E(CDIH)=19.803 E(NCS )=0.000 E(NOE )=71.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.119 E(kin)=102.027 temperature=4.649 | | Etotal =107.928 grad(E)=0.566 E(BOND)=88.892 E(ANGL)=83.014 | | E(DIHE)=3.178 E(IMPR)=5.697 E(VDW )=77.726 E(ELEC)=118.423 | | E(HARM)=26.600 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=3.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5051.065 E(kin)=8551.435 temperature=389.631 | | Etotal =-13602.500 grad(E)=33.941 E(BOND)=3179.445 E(ANGL)=2354.029 | | E(DIHE)=1081.254 E(IMPR)=221.474 E(VDW )=897.006 E(ELEC)=-23375.263 | | E(HARM)=1950.736 E(CDIH)=18.030 E(NCS )=0.000 E(NOE )=70.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1154.389 E(kin)=418.576 temperature=19.072 | | Etotal =868.216 grad(E)=1.351 E(BOND)=194.784 E(ANGL)=160.004 | | E(DIHE)=7.478 E(IMPR)=16.797 E(VDW )=124.434 E(ELEC)=224.153 | | E(HARM)=464.817 E(CDIH)=5.149 E(NCS )=0.000 E(NOE )=8.322 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4716.842 E(kin)=8960.745 temperature=408.280 | | Etotal =-13677.587 grad(E)=33.286 E(BOND)=3113.317 E(ANGL)=2315.284 | | E(DIHE)=1067.368 E(IMPR)=219.292 E(VDW )=990.134 E(ELEC)=-23401.574 | | E(HARM)=1922.539 E(CDIH)=21.253 E(NCS )=0.000 E(NOE )=74.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4548.012 E(kin)=8818.249 temperature=401.788 | | Etotal =-13366.262 grad(E)=34.461 E(BOND)=3244.379 E(ANGL)=2405.566 | | E(DIHE)=1074.904 E(IMPR)=219.692 E(VDW )=823.465 E(ELEC)=-23244.145 | | E(HARM)=2019.281 E(CDIH)=20.217 E(NCS )=0.000 E(NOE )=70.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.686 E(kin)=101.121 temperature=4.607 | | Etotal =135.754 grad(E)=0.606 E(BOND)=97.347 E(ANGL)=70.625 | | E(DIHE)=4.333 E(IMPR)=3.687 E(VDW )=77.451 E(ELEC)=121.296 | | E(HARM)=45.838 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=6.800 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4925.302 E(kin)=8618.139 temperature=392.670 | | Etotal =-13543.441 grad(E)=34.071 E(BOND)=3195.678 E(ANGL)=2366.913 | | E(DIHE)=1079.667 E(IMPR)=221.029 E(VDW )=878.621 E(ELEC)=-23342.483 | | E(HARM)=1967.872 E(CDIH)=18.577 E(NCS )=0.000 E(NOE )=70.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1023.651 E(kin)=383.808 temperature=17.488 | | Etotal =761.854 grad(E)=1.229 E(BOND)=177.807 E(ANGL)=144.727 | | E(DIHE)=7.362 E(IMPR)=14.683 E(VDW )=118.855 E(ELEC)=211.152 | | E(HARM)=404.286 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=7.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85724 3.56911 -13.08388 velocity [A/ps] : 0.00549 -0.00838 0.00193 ang. mom. [amu A/ps] : 87532.24958 -53424.05066 67792.13675 kin. ener. [Kcal/mol] : 0.04579 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: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2951 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85724 3.56911 -13.08388 velocity [A/ps] : -0.01029 -0.00556 0.04563 ang. mom. [amu A/ps] :-593674.06200-379521.72559 62796.62874 kin. ener. [Kcal/mol] : 0.97621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85724 3.56911 -13.08388 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)=-4579.471 E(kin)=11020.655 temperature=502.136 | | Etotal =-15600.127 grad(E)=32.796 E(BOND)=3113.317 E(ANGL)=2315.284 | | E(DIHE)=1067.368 E(IMPR)=219.292 E(VDW )=990.134 E(ELEC)=-23401.574 | | E(HARM)=0.000 E(CDIH)=21.253 E(NCS )=0.000 E(NOE )=74.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=202.591 E(kin)=10711.903 temperature=488.069 | | Etotal =-10509.312 grad(E)=39.022 E(BOND)=4080.812 E(ANGL)=2996.287 | | E(DIHE)=1088.800 E(IMPR)=249.984 E(VDW )=701.083 E(ELEC)=-22561.134 | | E(HARM)=2814.396 E(CDIH)=16.907 E(NCS )=0.000 E(NOE )=103.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1891.560 E(kin)=10184.898 temperature=464.057 | | Etotal =-12076.458 grad(E)=37.095 E(BOND)=3721.972 E(ANGL)=2807.839 | | E(DIHE)=1075.160 E(IMPR)=234.818 E(VDW )=883.111 E(ELEC)=-23047.135 | | E(HARM)=2136.080 E(CDIH)=22.339 E(NCS )=0.000 E(NOE )=89.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1623.800 E(kin)=376.974 temperature=17.176 | | Etotal =1473.432 grad(E)=1.572 E(BOND)=247.963 E(ANGL)=184.965 | | E(DIHE)=5.908 E(IMPR)=16.093 E(VDW )=161.188 E(ELEC)=313.955 | | E(HARM)=938.996 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=5.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=81.118 E(kin)=10970.374 temperature=499.845 | | Etotal =-10889.256 grad(E)=39.126 E(BOND)=4090.206 E(ANGL)=3156.445 | | E(DIHE)=1077.062 E(IMPR)=271.357 E(VDW )=897.795 E(ELEC)=-22933.367 | | E(HARM)=2441.982 E(CDIH)=25.871 E(NCS )=0.000 E(NOE )=83.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=271.881 E(kin)=11002.783 temperature=501.322 | | Etotal =-10730.902 grad(E)=38.937 E(BOND)=4046.528 E(ANGL)=3041.122 | | E(DIHE)=1085.335 E(IMPR)=260.507 E(VDW )=819.134 E(ELEC)=-22637.613 | | E(HARM)=2544.248 E(CDIH)=22.668 E(NCS )=0.000 E(NOE )=87.170 | | 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)=97.259 E(kin)=105.074 temperature=4.787 | | Etotal =157.080 grad(E)=0.291 E(BOND)=85.661 E(ANGL)=60.779 | | E(DIHE)=3.268 E(IMPR)=8.694 E(VDW )=42.177 E(ELEC)=91.081 | | E(HARM)=111.437 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=4.760 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-809.839 E(kin)=10593.841 temperature=482.689 | | Etotal =-11403.680 grad(E)=38.016 E(BOND)=3884.250 E(ANGL)=2924.481 | | E(DIHE)=1080.247 E(IMPR)=247.662 E(VDW )=851.122 E(ELEC)=-22842.374 | | E(HARM)=2340.164 E(CDIH)=22.503 E(NCS )=0.000 E(NOE )=88.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1578.991 E(kin)=493.770 temperature=22.498 | | Etotal =1245.178 grad(E)=1.458 E(BOND)=246.467 E(ANGL)=180.440 | | E(DIHE)=6.976 E(IMPR)=18.228 E(VDW )=122.080 E(ELEC)=308.803 | | E(HARM)=699.082 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=5.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-24.340 E(kin)=10898.188 temperature=496.556 | | Etotal =-10922.528 grad(E)=38.697 E(BOND)=4004.009 E(ANGL)=3036.022 | | E(DIHE)=1081.842 E(IMPR)=239.124 E(VDW )=848.949 E(ELEC)=-22658.086 | | E(HARM)=2419.847 E(CDIH)=18.440 E(NCS )=0.000 E(NOE )=87.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13.570 E(kin)=10988.160 temperature=500.656 | | Etotal =-11001.730 grad(E)=38.620 E(BOND)=3993.601 E(ANGL)=3012.014 | | E(DIHE)=1079.151 E(IMPR)=248.751 E(VDW )=932.625 E(ELEC)=-22823.378 | | E(HARM)=2449.277 E(CDIH)=21.756 E(NCS )=0.000 E(NOE )=84.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.365 E(kin)=90.787 temperature=4.137 | | Etotal =86.402 grad(E)=0.387 E(BOND)=76.516 E(ANGL)=66.476 | | E(DIHE)=7.144 E(IMPR)=7.619 E(VDW )=59.881 E(ELEC)=100.830 | | E(HARM)=21.996 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=4.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-544.416 E(kin)=10725.280 temperature=488.678 | | Etotal =-11269.697 grad(E)=38.217 E(BOND)=3920.701 E(ANGL)=2953.658 | | E(DIHE)=1079.882 E(IMPR)=248.025 E(VDW )=878.290 E(ELEC)=-22836.042 | | E(HARM)=2376.535 E(CDIH)=22.254 E(NCS )=0.000 E(NOE )=87.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1342.920 E(kin)=447.034 temperature=20.368 | | Etotal =1035.392 grad(E)=1.244 E(BOND)=212.382 E(ANGL)=157.738 | | E(DIHE)=7.052 E(IMPR)=15.528 E(VDW )=112.281 E(ELEC)=258.924 | | E(HARM)=573.252 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=5.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=66.220 E(kin)=11226.911 temperature=511.534 | | Etotal =-11160.692 grad(E)=38.072 E(BOND)=3857.945 E(ANGL)=2932.244 | | E(DIHE)=1089.141 E(IMPR)=235.275 E(VDW )=880.519 E(ELEC)=-22658.400 | | E(HARM)=2400.214 E(CDIH)=20.605 E(NCS )=0.000 E(NOE )=81.767 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=49.618 E(kin)=10966.293 temperature=499.660 | | Etotal =-10916.676 grad(E)=38.628 E(BOND)=3994.971 E(ANGL)=3024.643 | | E(DIHE)=1088.598 E(IMPR)=235.142 E(VDW )=865.040 E(ELEC)=-22707.826 | | E(HARM)=2466.956 E(CDIH)=22.038 E(NCS )=0.000 E(NOE )=93.763 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.186 E(kin)=78.339 temperature=3.569 | | Etotal =78.024 grad(E)=0.328 E(BOND)=66.314 E(ANGL)=66.949 | | E(DIHE)=7.390 E(IMPR)=5.453 E(VDW )=23.378 E(ELEC)=51.320 | | E(HARM)=46.194 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=8.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-395.908 E(kin)=10785.534 temperature=491.424 | | Etotal =-11181.442 grad(E)=38.320 E(BOND)=3939.268 E(ANGL)=2971.405 | | E(DIHE)=1082.061 E(IMPR)=244.804 E(VDW )=874.977 E(ELEC)=-22803.988 | | E(HARM)=2399.140 E(CDIH)=22.200 E(NCS )=0.000 E(NOE )=88.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1191.224 E(kin)=402.871 temperature=18.356 | | Etotal =910.449 grad(E)=1.105 E(BOND)=189.640 E(ANGL)=143.966 | | E(DIHE)=8.074 E(IMPR)=14.812 E(VDW )=98.107 E(ELEC)=232.427 | | E(HARM)=498.528 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=7.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : 0.00573 -0.05475 0.01483 ang. mom. [amu A/ps] : 369977.53826-118187.40292-149452.10054 kin. ener. [Kcal/mol] : 1.42997 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: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7363 SELRPN: 0 atoms have been selected out of 7363 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.02850 0.00038 0.03313 ang. mom. [amu A/ps] :-256124.65188 180315.07527 204474.23582 kin. ener. [Kcal/mol] : 0.84035 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 20887 exclusions, 7575 interactions(1-4) and 13312 GB exclusions NBONDS: found 773023 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)=-421.754 E(kin)=10960.870 temperature=499.412 | | Etotal =-11382.624 grad(E)=37.544 E(BOND)=3857.945 E(ANGL)=2932.244 | | E(DIHE)=3267.422 E(IMPR)=235.275 E(VDW )=880.519 E(ELEC)=-22658.400 | | E(HARM)=0.000 E(CDIH)=20.605 E(NCS )=0.000 E(NOE )=81.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-174.292 E(kin)=11020.975 temperature=502.151 | | Etotal =-11195.267 grad(E)=37.828 E(BOND)=3778.394 E(ANGL)=3190.824 | | E(DIHE)=2887.978 E(IMPR)=289.362 E(VDW )=536.295 E(ELEC)=-22031.087 | | E(HARM)=0.000 E(CDIH)=40.276 E(NCS )=0.000 E(NOE )=112.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-239.539 E(kin)=10945.015 temperature=498.690 | | Etotal =-11184.554 grad(E)=37.591 E(BOND)=3820.926 E(ANGL)=3179.008 | | E(DIHE)=3044.890 E(IMPR)=269.783 E(VDW )=902.738 E(ELEC)=-22531.127 | | E(HARM)=0.000 E(CDIH)=27.892 E(NCS )=0.000 E(NOE )=101.335 | | 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)=139.019 E(kin)=127.067 temperature=5.790 | | Etotal =169.774 grad(E)=0.378 E(BOND)=94.808 E(ANGL)=97.082 | | E(DIHE)=112.560 E(IMPR)=15.895 E(VDW )=188.870 E(ELEC)=267.270 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=10.970 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-552.110 E(kin)=10952.398 temperature=499.026 | | Etotal =-11504.508 grad(E)=37.500 E(BOND)=3680.387 E(ANGL)=3312.794 | | E(DIHE)=2715.402 E(IMPR)=326.105 E(VDW )=361.009 E(ELEC)=-22048.858 | | E(HARM)=0.000 E(CDIH)=27.275 E(NCS )=0.000 E(NOE )=121.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-413.302 E(kin)=11020.105 temperature=502.111 | | Etotal =-11433.407 grad(E)=37.385 E(BOND)=3740.739 E(ANGL)=3293.128 | | E(DIHE)=2748.635 E(IMPR)=317.043 E(VDW )=374.668 E(ELEC)=-22054.853 | | E(HARM)=0.000 E(CDIH)=29.719 E(NCS )=0.000 E(NOE )=117.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.252 E(kin)=107.546 temperature=4.900 | | Etotal =150.503 grad(E)=0.524 E(BOND)=75.308 E(ANGL)=71.259 | | E(DIHE)=63.159 E(IMPR)=11.547 E(VDW )=66.388 E(ELEC)=40.699 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=8.652 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-326.420 E(kin)=10982.560 temperature=500.401 | | Etotal =-11308.980 grad(E)=37.488 E(BOND)=3780.833 E(ANGL)=3236.068 | | E(DIHE)=2896.763 E(IMPR)=293.413 E(VDW )=638.703 E(ELEC)=-22292.990 | | E(HARM)=0.000 E(CDIH)=28.806 E(NCS )=0.000 E(NOE )=109.424 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.085 E(kin)=123.555 temperature=5.630 | | Etotal =203.025 grad(E)=0.468 E(BOND)=94.538 E(ANGL)=102.505 | | E(DIHE)=173.986 E(IMPR)=27.411 E(VDW )=299.590 E(ELEC)=305.376 | | E(HARM)=0.000 E(CDIH)=6.669 E(NCS )=0.000 E(NOE )=12.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-739.899 E(kin)=10990.236 temperature=500.750 | | Etotal =-11730.134 grad(E)=37.190 E(BOND)=3522.035 E(ANGL)=3461.535 | | E(DIHE)=2730.211 E(IMPR)=326.891 E(VDW )=463.454 E(ELEC)=-22406.545 | | E(HARM)=0.000 E(CDIH)=40.447 E(NCS )=0.000 E(NOE )=131.837 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-720.645 E(kin)=10997.877 temperature=501.099 | | Etotal =-11718.523 grad(E)=37.054 E(BOND)=3685.082 E(ANGL)=3355.113 | | E(DIHE)=2716.133 E(IMPR)=323.945 E(VDW )=376.422 E(ELEC)=-22324.812 | | E(HARM)=0.000 E(CDIH)=33.400 E(NCS )=0.000 E(NOE )=116.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.042 E(kin)=81.462 temperature=3.712 | | Etotal =92.679 grad(E)=0.325 E(BOND)=67.598 E(ANGL)=69.313 | | E(DIHE)=8.068 E(IMPR)=5.837 E(VDW )=56.526 E(ELEC)=146.714 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=9.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-457.829 E(kin)=10987.666 temperature=500.633 | | Etotal =-11445.494 grad(E)=37.343 E(BOND)=3748.916 E(ANGL)=3275.749 | | E(DIHE)=2836.553 E(IMPR)=303.591 E(VDW )=551.276 E(ELEC)=-22303.597 | | E(HARM)=0.000 E(CDIH)=30.337 E(NCS )=0.000 E(NOE )=111.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=231.168 E(kin)=111.541 temperature=5.082 | | Etotal =260.028 grad(E)=0.472 E(BOND)=97.564 E(ANGL)=108.423 | | E(DIHE)=165.689 E(IMPR)=26.822 E(VDW )=276.022 E(ELEC)=263.760 | | E(HARM)=0.000 E(CDIH)=6.826 E(NCS )=0.000 E(NOE )=12.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 783933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1104.218 E(kin)=10963.399 temperature=499.528 | | Etotal =-12067.617 grad(E)=37.029 E(BOND)=3618.812 E(ANGL)=3436.300 | | E(DIHE)=2670.163 E(IMPR)=311.456 E(VDW )=487.651 E(ELEC)=-22768.045 | | E(HARM)=0.000 E(CDIH)=31.254 E(NCS )=0.000 E(NOE )=144.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-845.872 E(kin)=11019.584 temperature=502.088 | | Etotal =-11865.456 grad(E)=36.961 E(BOND)=3686.529 E(ANGL)=3355.014 | | E(DIHE)=2711.578 E(IMPR)=319.074 E(VDW )=498.723 E(ELEC)=-22610.499 | | E(HARM)=0.000 E(CDIH)=33.123 E(NCS )=0.000 E(NOE )=141.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.949 E(kin)=90.151 temperature=4.108 | | Etotal =161.046 grad(E)=0.393 E(BOND)=72.544 E(ANGL)=53.467 | | E(DIHE)=22.950 E(IMPR)=5.498 E(VDW )=32.294 E(ELEC)=100.367 | | E(HARM)=0.000 E(CDIH)=6.110 E(NCS )=0.000 E(NOE )=11.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-554.840 E(kin)=10995.645 temperature=500.997 | | Etotal =-11550.485 grad(E)=37.248 E(BOND)=3733.319 E(ANGL)=3295.566 | | E(DIHE)=2805.309 E(IMPR)=307.461 E(VDW )=538.138 E(ELEC)=-22380.323 | | E(HARM)=0.000 E(CDIH)=31.034 E(NCS )=0.000 E(NOE )=119.011 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=266.582 E(kin)=107.489 temperature=4.898 | | Etotal =300.440 grad(E)=0.483 E(BOND)=95.836 E(ANGL)=103.486 | | E(DIHE)=153.785 E(IMPR)=24.333 E(VDW )=240.665 E(ELEC)=268.990 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=17.543 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1456.536 E(kin)=11040.286 temperature=503.031 | | Etotal =-12496.822 grad(E)=36.528 E(BOND)=3597.442 E(ANGL)=3354.249 | | E(DIHE)=2696.802 E(IMPR)=339.396 E(VDW )=442.297 E(ELEC)=-23078.707 | | E(HARM)=0.000 E(CDIH)=34.355 E(NCS )=0.000 E(NOE )=117.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1294.592 E(kin)=11018.205 temperature=502.025 | | Etotal =-12312.798 grad(E)=36.604 E(BOND)=3627.034 E(ANGL)=3358.120 | | E(DIHE)=2685.492 E(IMPR)=332.993 E(VDW )=486.735 E(ELEC)=-22966.559 | | E(HARM)=0.000 E(CDIH)=31.487 E(NCS )=0.000 E(NOE )=131.900 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.637 E(kin)=59.243 temperature=2.699 | | Etotal =124.706 grad(E)=0.300 E(BOND)=54.076 E(ANGL)=51.589 | | E(DIHE)=13.646 E(IMPR)=8.313 E(VDW )=27.721 E(ELEC)=88.307 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=7.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-702.790 E(kin)=11000.157 temperature=501.202 | | Etotal =-11702.947 grad(E)=37.119 E(BOND)=3712.062 E(ANGL)=3308.077 | | E(DIHE)=2781.346 E(IMPR)=312.568 E(VDW )=527.857 E(ELEC)=-22497.570 | | E(HARM)=0.000 E(CDIH)=31.124 E(NCS )=0.000 E(NOE )=121.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=383.221 E(kin)=100.132 temperature=4.562 | | Etotal =410.245 grad(E)=0.520 E(BOND)=98.691 E(ANGL)=98.620 | | E(DIHE)=145.788 E(IMPR)=24.327 E(VDW )=216.592 E(ELEC)=338.278 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=16.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1762.257 E(kin)=10924.453 temperature=497.753 | | Etotal =-12686.710 grad(E)=36.329 E(BOND)=3585.389 E(ANGL)=3308.450 | | E(DIHE)=2704.048 E(IMPR)=336.966 E(VDW )=548.248 E(ELEC)=-23318.574 | | E(HARM)=0.000 E(CDIH)=38.678 E(NCS )=0.000 E(NOE )=110.086 | | 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)=-1629.426 E(kin)=11007.683 temperature=501.545 | | Etotal =-12637.109 grad(E)=36.350 E(BOND)=3589.514 E(ANGL)=3281.238 | | E(DIHE)=2697.074 E(IMPR)=329.177 E(VDW )=480.306 E(ELEC)=-23174.359 | | E(HARM)=0.000 E(CDIH)=31.155 E(NCS )=0.000 E(NOE )=128.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.038 E(kin)=61.166 temperature=2.787 | | Etotal =98.367 grad(E)=0.296 E(BOND)=55.786 E(ANGL)=38.399 | | E(DIHE)=11.832 E(IMPR)=6.134 E(VDW )=32.224 E(ELEC)=96.596 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=9.620 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-857.229 E(kin)=11001.412 temperature=501.260 | | Etotal =-11858.641 grad(E)=36.991 E(BOND)=3691.637 E(ANGL)=3303.603 | | E(DIHE)=2767.300 E(IMPR)=315.336 E(VDW )=519.932 E(ELEC)=-22610.368 | | E(HARM)=0.000 E(CDIH)=31.129 E(NCS )=0.000 E(NOE )=122.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=492.793 E(kin)=94.799 temperature=4.319 | | Etotal =512.900 grad(E)=0.568 E(BOND)=103.543 E(ANGL)=91.928 | | E(DIHE)=136.826 E(IMPR)=23.189 E(VDW )=198.949 E(ELEC)=400.665 | | E(HARM)=0.000 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=16.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 813585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 822000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2015.581 E(kin)=11044.452 temperature=503.221 | | Etotal =-13060.033 grad(E)=35.898 E(BOND)=3511.545 E(ANGL)=3216.543 | | E(DIHE)=2648.869 E(IMPR)=318.143 E(VDW )=699.602 E(ELEC)=-23624.209 | | E(HARM)=0.000 E(CDIH)=35.902 E(NCS )=0.000 E(NOE )=133.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1857.780 E(kin)=11008.392 temperature=501.578 | | Etotal =-12866.172 grad(E)=36.144 E(BOND)=3560.366 E(ANGL)=3253.519 | | E(DIHE)=2672.015 E(IMPR)=336.510 E(VDW )=633.129 E(ELEC)=-23470.526 | | E(HARM)=0.000 E(CDIH)=29.427 E(NCS )=0.000 E(NOE )=119.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.041 E(kin)=59.731 temperature=2.722 | | Etotal =121.673 grad(E)=0.236 E(BOND)=50.545 E(ANGL)=39.563 | | E(DIHE)=14.178 E(IMPR)=10.194 E(VDW )=33.183 E(ELEC)=86.695 | | E(HARM)=0.000 E(CDIH)=7.034 E(NCS )=0.000 E(NOE )=9.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1000.165 E(kin)=11002.409 temperature=501.305 | | Etotal =-12002.574 grad(E)=36.870 E(BOND)=3672.884 E(ANGL)=3296.449 | | E(DIHE)=2753.688 E(IMPR)=318.361 E(VDW )=536.103 E(ELEC)=-22733.248 | | E(HARM)=0.000 E(CDIH)=30.886 E(NCS )=0.000 E(NOE )=122.303 | | 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 350 steps ----------------------- | E(kin)+E(total)=576.265 E(kin)=90.656 temperature=4.131 | | Etotal =593.212 grad(E)=0.610 E(BOND)=108.003 E(ANGL)=88.172 | | E(DIHE)=131.101 E(IMPR)=23.036 E(VDW )=188.819 E(ELEC)=478.821 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=15.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 827645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 832983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1971.884 E(kin)=11056.305 temperature=503.761 | | Etotal =-13028.190 grad(E)=35.673 E(BOND)=3512.385 E(ANGL)=3210.451 | | E(DIHE)=2678.514 E(IMPR)=324.712 E(VDW )=686.195 E(ELEC)=-23593.205 | | E(HARM)=0.000 E(CDIH)=33.899 E(NCS )=0.000 E(NOE )=118.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2028.528 E(kin)=10967.130 temperature=499.698 | | Etotal =-12995.658 grad(E)=35.987 E(BOND)=3533.012 E(ANGL)=3248.830 | | E(DIHE)=2645.334 E(IMPR)=327.048 E(VDW )=678.724 E(ELEC)=-23579.541 | | E(HARM)=0.000 E(CDIH)=34.261 E(NCS )=0.000 E(NOE )=116.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.508 E(kin)=67.966 temperature=3.097 | | Etotal =75.830 grad(E)=0.359 E(BOND)=58.194 E(ANGL)=40.758 | | E(DIHE)=13.177 E(IMPR)=10.500 E(VDW )=21.260 E(ELEC)=44.039 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=8.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1128.711 E(kin)=10997.999 temperature=501.104 | | Etotal =-12126.710 grad(E)=36.759 E(BOND)=3655.400 E(ANGL)=3290.496 | | E(DIHE)=2740.144 E(IMPR)=319.447 E(VDW )=553.931 E(ELEC)=-22839.034 | | E(HARM)=0.000 E(CDIH)=31.308 E(NCS )=0.000 E(NOE )=121.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=637.437 E(kin)=88.909 temperature=4.051 | | Etotal =645.367 grad(E)=0.654 E(BOND)=113.003 E(ANGL)=85.194 | | E(DIHE)=127.847 E(IMPR)=22.054 E(VDW )=182.968 E(ELEC)=528.383 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=14.811 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 838206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 840935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 843575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2146.149 E(kin)=11042.535 temperature=503.133 | | Etotal =-13188.684 grad(E)=35.743 E(BOND)=3524.428 E(ANGL)=3171.920 | | E(DIHE)=2645.462 E(IMPR)=322.657 E(VDW )=645.253 E(ELEC)=-23636.172 | | E(HARM)=0.000 E(CDIH)=28.398 E(NCS )=0.000 E(NOE )=109.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2095.873 E(kin)=10996.505 temperature=501.036 | | Etotal =-13092.378 grad(E)=35.922 E(BOND)=3514.314 E(ANGL)=3217.348 | | E(DIHE)=2653.905 E(IMPR)=328.818 E(VDW )=670.065 E(ELEC)=-23627.845 | | E(HARM)=0.000 E(CDIH)=32.614 E(NCS )=0.000 E(NOE )=118.404 | | 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)=67.024 E(kin)=67.743 temperature=3.087 | | Etotal =88.772 grad(E)=0.395 E(BOND)=52.531 E(ANGL)=41.494 | | E(DIHE)=16.582 E(IMPR)=6.446 E(VDW )=46.551 E(ELEC)=52.950 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=8.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1236.173 E(kin)=10997.833 temperature=501.097 | | Etotal =-12234.006 grad(E)=36.666 E(BOND)=3639.724 E(ANGL)=3282.369 | | E(DIHE)=2730.562 E(IMPR)=320.488 E(VDW )=566.834 E(ELEC)=-22926.680 | | E(HARM)=0.000 E(CDIH)=31.453 E(NCS )=0.000 E(NOE )=121.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=673.843 E(kin)=86.814 temperature=3.956 | | Etotal =680.586 grad(E)=0.683 E(BOND)=116.719 E(ANGL)=84.684 | | E(DIHE)=123.668 E(IMPR)=21.110 E(VDW )=177.004 E(ELEC)=556.717 | | E(HARM)=0.000 E(CDIH)=6.622 E(NCS )=0.000 E(NOE )=14.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 850123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 852067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 854300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 857033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 859399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2284.964 E(kin)=11079.907 temperature=504.836 | | Etotal =-13364.872 grad(E)=35.289 E(BOND)=3495.968 E(ANGL)=3151.328 | | E(DIHE)=2656.877 E(IMPR)=336.875 E(VDW )=491.353 E(ELEC)=-23634.918 | | E(HARM)=0.000 E(CDIH)=27.002 E(NCS )=0.000 E(NOE )=110.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2237.389 E(kin)=10990.140 temperature=500.746 | | Etotal =-13227.529 grad(E)=35.804 E(BOND)=3505.989 E(ANGL)=3212.356 | | E(DIHE)=2656.241 E(IMPR)=332.862 E(VDW )=558.872 E(ELEC)=-23641.542 | | E(HARM)=0.000 E(CDIH)=33.961 E(NCS )=0.000 E(NOE )=113.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.809 E(kin)=58.227 temperature=2.653 | | Etotal =62.677 grad(E)=0.268 E(BOND)=44.016 E(ANGL)=39.699 | | E(DIHE)=8.200 E(IMPR)=14.646 E(VDW )=35.547 E(ELEC)=39.506 | | E(HARM)=0.000 E(CDIH)=6.227 E(NCS )=0.000 E(NOE )=10.196 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1336.295 E(kin)=10997.064 temperature=501.062 | | Etotal =-12333.358 grad(E)=36.580 E(BOND)=3626.351 E(ANGL)=3275.367 | | E(DIHE)=2723.130 E(IMPR)=321.725 E(VDW )=566.038 E(ELEC)=-22998.166 | | E(HARM)=0.000 E(CDIH)=31.704 E(NCS )=0.000 E(NOE )=120.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=706.403 E(kin)=84.424 temperature=3.847 | | Etotal =711.413 grad(E)=0.703 E(BOND)=118.594 E(ANGL)=83.982 | | E(DIHE)=119.450 E(IMPR)=20.887 E(VDW )=168.314 E(ELEC)=570.165 | | E(HARM)=0.000 E(CDIH)=6.627 E(NCS )=0.000 E(NOE )=14.089 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 862211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 864171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2296.049 E(kin)=11000.857 temperature=501.234 | | Etotal =-13296.905 grad(E)=35.418 E(BOND)=3508.048 E(ANGL)=3230.413 | | E(DIHE)=2676.096 E(IMPR)=328.027 E(VDW )=527.000 E(ELEC)=-23700.708 | | E(HARM)=0.000 E(CDIH)=25.586 E(NCS )=0.000 E(NOE )=108.634 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2301.979 E(kin)=10973.842 temperature=500.004 | | Etotal =-13275.821 grad(E)=35.733 E(BOND)=3502.895 E(ANGL)=3230.393 | | E(DIHE)=2661.933 E(IMPR)=325.791 E(VDW )=524.141 E(ELEC)=-23658.678 | | E(HARM)=0.000 E(CDIH)=30.137 E(NCS )=0.000 E(NOE )=107.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.595 E(kin)=56.232 temperature=2.562 | | Etotal =60.583 grad(E)=0.224 E(BOND)=45.359 E(ANGL)=47.005 | | E(DIHE)=8.804 E(IMPR)=4.728 E(VDW )=19.079 E(ELEC)=46.340 | | E(HARM)=0.000 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=4.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1424.084 E(kin)=10994.953 temperature=500.965 | | Etotal =-12419.037 grad(E)=36.503 E(BOND)=3615.127 E(ANGL)=3271.279 | | E(DIHE)=2717.566 E(IMPR)=322.095 E(VDW )=562.229 E(ELEC)=-23058.213 | | E(HARM)=0.000 E(CDIH)=31.561 E(NCS )=0.000 E(NOE )=119.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=728.561 E(kin)=82.531 temperature=3.760 | | Etotal =730.643 grad(E)=0.716 E(BOND)=119.300 E(ANGL)=82.340 | | E(DIHE)=115.272 E(IMPR)=20.000 E(VDW )=161.035 E(ELEC)=576.009 | | E(HARM)=0.000 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=14.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 873487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2407.182 E(kin)=11002.487 temperature=501.309 | | Etotal =-13409.669 grad(E)=35.468 E(BOND)=3501.345 E(ANGL)=3202.616 | | E(DIHE)=2708.063 E(IMPR)=318.592 E(VDW )=421.414 E(ELEC)=-23696.927 | | E(HARM)=0.000 E(CDIH)=29.457 E(NCS )=0.000 E(NOE )=105.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2366.698 E(kin)=10987.650 temperature=500.633 | | Etotal =-13354.348 grad(E)=35.658 E(BOND)=3497.566 E(ANGL)=3247.248 | | E(DIHE)=2677.297 E(IMPR)=320.140 E(VDW )=458.111 E(ELEC)=-23690.691 | | E(HARM)=0.000 E(CDIH)=30.274 E(NCS )=0.000 E(NOE )=105.707 | | 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)=28.568 E(kin)=55.749 temperature=2.540 | | Etotal =52.977 grad(E)=0.204 E(BOND)=37.485 E(ANGL)=57.668 | | E(DIHE)=17.995 E(IMPR)=6.086 E(VDW )=29.075 E(ELEC)=38.343 | | E(HARM)=0.000 E(CDIH)=6.457 E(NCS )=0.000 E(NOE )=4.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1502.635 E(kin)=10994.344 temperature=500.938 | | Etotal =-12496.979 grad(E)=36.433 E(BOND)=3605.331 E(ANGL)=3269.276 | | E(DIHE)=2714.211 E(IMPR)=321.932 E(VDW )=553.553 E(ELEC)=-23110.919 | | E(HARM)=0.000 E(CDIH)=31.454 E(NCS )=0.000 E(NOE )=118.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=744.654 E(kin)=80.665 temperature=3.675 | | Etotal =745.931 grad(E)=0.727 E(BOND)=119.245 E(ANGL)=80.846 | | E(DIHE)=111.046 E(IMPR)=19.237 E(VDW )=157.066 E(ELEC)=578.634 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=14.010 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 884198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2459.044 E(kin)=10904.256 temperature=496.833 | | Etotal =-13363.300 grad(E)=35.654 E(BOND)=3558.961 E(ANGL)=3264.102 | | E(DIHE)=2686.547 E(IMPR)=319.421 E(VDW )=482.549 E(ELEC)=-23812.011 | | E(HARM)=0.000 E(CDIH)=28.575 E(NCS )=0.000 E(NOE )=108.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2455.215 E(kin)=10978.870 temperature=500.233 | | Etotal =-13434.085 grad(E)=35.572 E(BOND)=3483.497 E(ANGL)=3201.199 | | E(DIHE)=2680.378 E(IMPR)=314.833 E(VDW )=496.544 E(ELEC)=-23743.271 | | E(HARM)=0.000 E(CDIH)=31.923 E(NCS )=0.000 E(NOE )=100.813 | | 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)=28.893 E(kin)=55.455 temperature=2.527 | | Etotal =56.004 grad(E)=0.202 E(BOND)=35.685 E(ANGL)=45.002 | | E(DIHE)=9.332 E(IMPR)=8.108 E(VDW )=29.642 E(ELEC)=47.300 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=9.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1575.911 E(kin)=10993.154 temperature=500.883 | | Etotal =-12569.064 grad(E)=36.366 E(BOND)=3595.959 E(ANGL)=3264.040 | | E(DIHE)=2711.608 E(IMPR)=321.386 E(VDW )=549.167 E(ELEC)=-23159.562 | | E(HARM)=0.000 E(CDIH)=31.490 E(NCS )=0.000 E(NOE )=116.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=759.177 E(kin)=79.120 temperature=3.605 | | Etotal =759.084 grad(E)=0.737 E(BOND)=119.488 E(ANGL)=80.735 | | E(DIHE)=107.101 E(IMPR)=18.714 E(VDW )=151.889 E(ELEC)=581.057 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=14.451 | | 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 891795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2538.105 E(kin)=10894.512 temperature=496.389 | | Etotal =-13432.617 grad(E)=35.656 E(BOND)=3541.800 E(ANGL)=3282.349 | | E(DIHE)=2656.294 E(IMPR)=316.025 E(VDW )=442.756 E(ELEC)=-23831.988 | | E(HARM)=0.000 E(CDIH)=35.681 E(NCS )=0.000 E(NOE )=124.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2469.783 E(kin)=10983.489 temperature=500.443 | | Etotal =-13453.272 grad(E)=35.562 E(BOND)=3479.375 E(ANGL)=3199.520 | | E(DIHE)=2672.540 E(IMPR)=313.910 E(VDW )=422.760 E(ELEC)=-23677.935 | | E(HARM)=0.000 E(CDIH)=29.691 E(NCS )=0.000 E(NOE )=106.867 | | 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)=54.154 E(kin)=58.156 temperature=2.650 | | Etotal =77.390 grad(E)=0.227 E(BOND)=53.979 E(ANGL)=38.741 | | E(DIHE)=17.413 E(IMPR)=6.029 E(VDW )=46.068 E(ELEC)=70.348 | | E(HARM)=0.000 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=8.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1639.759 E(kin)=10992.463 temperature=500.852 | | Etotal =-12632.222 grad(E)=36.309 E(BOND)=3587.631 E(ANGL)=3259.431 | | E(DIHE)=2708.818 E(IMPR)=320.852 E(VDW )=540.138 E(ELEC)=-23196.588 | | E(HARM)=0.000 E(CDIH)=31.362 E(NCS )=0.000 E(NOE )=116.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=767.064 E(kin)=77.849 temperature=3.547 | | Etotal =766.377 grad(E)=0.742 E(BOND)=119.863 E(ANGL)=80.224 | | E(DIHE)=103.799 E(IMPR)=18.208 E(VDW )=150.446 E(ELEC)=575.923 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=14.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 899867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2672.132 E(kin)=10970.176 temperature=499.836 | | Etotal =-13642.308 grad(E)=35.709 E(BOND)=3495.647 E(ANGL)=3166.299 | | E(DIHE)=2665.756 E(IMPR)=338.187 E(VDW )=568.551 E(ELEC)=-24008.175 | | E(HARM)=0.000 E(CDIH)=26.028 E(NCS )=0.000 E(NOE )=105.399 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2570.617 E(kin)=10994.142 temperature=500.928 | | Etotal =-13564.759 grad(E)=35.543 E(BOND)=3490.377 E(ANGL)=3146.194 | | E(DIHE)=2675.344 E(IMPR)=339.000 E(VDW )=509.753 E(ELEC)=-23866.406 | | E(HARM)=0.000 E(CDIH)=32.472 E(NCS )=0.000 E(NOE )=108.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.884 E(kin)=49.954 temperature=2.276 | | Etotal =79.649 grad(E)=0.192 E(BOND)=44.570 E(ANGL)=46.869 | | E(DIHE)=9.868 E(IMPR)=15.329 E(VDW )=48.865 E(ELEC)=71.329 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=11.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1701.816 E(kin)=10992.575 temperature=500.857 | | Etotal =-12694.391 grad(E)=36.258 E(BOND)=3581.148 E(ANGL)=3251.882 | | E(DIHE)=2706.586 E(IMPR)=322.062 E(VDW )=538.113 E(ELEC)=-23241.243 | | E(HARM)=0.000 E(CDIH)=31.436 E(NCS )=0.000 E(NOE )=115.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=776.709 E(kin)=76.309 temperature=3.477 | | Etotal =776.345 grad(E)=0.744 E(BOND)=118.871 E(ANGL)=83.374 | | E(DIHE)=100.659 E(IMPR)=18.590 E(VDW )=146.088 E(ELEC)=581.232 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=14.298 | | 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 906637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 907601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2816.397 E(kin)=10944.397 temperature=498.662 | | Etotal =-13760.794 grad(E)=35.257 E(BOND)=3399.699 E(ANGL)=3143.277 | | E(DIHE)=2660.397 E(IMPR)=322.769 E(VDW )=470.310 E(ELEC)=-23894.032 | | E(HARM)=0.000 E(CDIH)=21.815 E(NCS )=0.000 E(NOE )=114.970 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2748.735 E(kin)=10989.260 temperature=500.706 | | Etotal =-13737.995 grad(E)=35.326 E(BOND)=3459.926 E(ANGL)=3140.389 | | E(DIHE)=2667.871 E(IMPR)=314.254 E(VDW )=532.832 E(ELEC)=-24001.715 | | E(HARM)=0.000 E(CDIH)=32.123 E(NCS )=0.000 E(NOE )=116.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.048 E(kin)=43.600 temperature=1.987 | | Etotal =65.632 grad(E)=0.187 E(BOND)=38.052 E(ANGL)=40.782 | | E(DIHE)=14.315 E(IMPR)=15.133 E(VDW )=32.197 E(ELEC)=47.959 | | E(HARM)=0.000 E(CDIH)=7.240 E(NCS )=0.000 E(NOE )=10.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1767.248 E(kin)=10992.368 temperature=500.848 | | Etotal =-12759.616 grad(E)=36.200 E(BOND)=3573.571 E(ANGL)=3244.914 | | E(DIHE)=2704.166 E(IMPR)=321.574 E(VDW )=537.783 E(ELEC)=-23288.772 | | E(HARM)=0.000 E(CDIH)=31.479 E(NCS )=0.000 E(NOE )=115.670 | | 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 800 steps ----------------------- | E(kin)+E(total)=793.702 E(kin)=74.690 temperature=3.403 | | Etotal =793.175 grad(E)=0.756 E(BOND)=119.159 E(ANGL)=85.726 | | E(DIHE)=97.977 E(IMPR)=18.489 E(VDW )=141.684 E(ELEC)=592.238 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=14.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 910893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2824.775 E(kin)=10955.302 temperature=499.159 | | Etotal =-13780.077 grad(E)=35.479 E(BOND)=3471.112 E(ANGL)=3127.849 | | E(DIHE)=2670.335 E(IMPR)=303.632 E(VDW )=473.302 E(ELEC)=-23954.312 | | E(HARM)=0.000 E(CDIH)=33.898 E(NCS )=0.000 E(NOE )=94.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2828.860 E(kin)=10975.176 temperature=500.064 | | Etotal =-13804.036 grad(E)=35.381 E(BOND)=3464.948 E(ANGL)=3138.781 | | E(DIHE)=2651.137 E(IMPR)=325.682 E(VDW )=501.917 E(ELEC)=-24027.514 | | E(HARM)=0.000 E(CDIH)=29.168 E(NCS )=0.000 E(NOE )=111.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.318 E(kin)=48.795 temperature=2.223 | | Etotal =62.871 grad(E)=0.156 E(BOND)=42.399 E(ANGL)=27.195 | | E(DIHE)=11.072 E(IMPR)=10.259 E(VDW )=41.845 E(ELEC)=93.176 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=16.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1829.696 E(kin)=10991.357 temperature=500.802 | | Etotal =-12821.053 grad(E)=36.152 E(BOND)=3567.182 E(ANGL)=3238.671 | | E(DIHE)=2701.047 E(IMPR)=321.816 E(VDW )=535.673 E(ELEC)=-23332.228 | | E(HARM)=0.000 E(CDIH)=31.343 E(NCS )=0.000 E(NOE )=115.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=809.582 E(kin)=73.531 temperature=3.350 | | Etotal =807.924 grad(E)=0.759 E(BOND)=118.838 E(ANGL)=87.085 | | E(DIHE)=95.905 E(IMPR)=18.135 E(VDW )=138.085 E(ELEC)=600.698 | | E(HARM)=0.000 E(CDIH)=6.635 E(NCS )=0.000 E(NOE )=14.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 915145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2763.266 E(kin)=10939.058 temperature=498.419 | | Etotal =-13702.324 grad(E)=35.914 E(BOND)=3505.716 E(ANGL)=3178.849 | | E(DIHE)=2617.665 E(IMPR)=332.456 E(VDW )=438.029 E(ELEC)=-23923.070 | | E(HARM)=0.000 E(CDIH)=26.634 E(NCS )=0.000 E(NOE )=121.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2822.814 E(kin)=10967.296 temperature=499.705 | | Etotal =-13790.110 grad(E)=35.467 E(BOND)=3475.194 E(ANGL)=3137.301 | | E(DIHE)=2632.967 E(IMPR)=327.683 E(VDW )=446.528 E(ELEC)=-23954.806 | | E(HARM)=0.000 E(CDIH)=28.499 E(NCS )=0.000 E(NOE )=116.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.497 E(kin)=42.464 temperature=1.935 | | Etotal =55.008 grad(E)=0.197 E(BOND)=47.955 E(ANGL)=38.183 | | E(DIHE)=15.807 E(IMPR)=7.483 E(VDW )=51.546 E(ELEC)=92.923 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=7.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1884.869 E(kin)=10990.020 temperature=500.741 | | Etotal =-12874.889 grad(E)=36.114 E(BOND)=3562.071 E(ANGL)=3233.039 | | E(DIHE)=2697.265 E(IMPR)=322.142 E(VDW )=530.720 E(ELEC)=-23366.815 | | E(HARM)=0.000 E(CDIH)=31.185 E(NCS )=0.000 E(NOE )=115.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=819.033 E(kin)=72.367 temperature=3.297 | | Etotal =816.039 grad(E)=0.756 E(BOND)=117.939 E(ANGL)=88.219 | | E(DIHE)=94.572 E(IMPR)=17.763 E(VDW )=136.282 E(ELEC)=601.339 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=13.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 917324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2678.945 E(kin)=11003.001 temperature=501.332 | | Etotal =-13681.945 grad(E)=35.613 E(BOND)=3439.671 E(ANGL)=3228.310 | | E(DIHE)=2630.161 E(IMPR)=318.346 E(VDW )=380.215 E(ELEC)=-23833.611 | | E(HARM)=0.000 E(CDIH)=24.508 E(NCS )=0.000 E(NOE )=130.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2762.657 E(kin)=10963.768 temperature=499.544 | | Etotal =-13726.425 grad(E)=35.586 E(BOND)=3473.007 E(ANGL)=3148.432 | | E(DIHE)=2635.489 E(IMPR)=322.676 E(VDW )=397.735 E(ELEC)=-23840.262 | | E(HARM)=0.000 E(CDIH)=28.217 E(NCS )=0.000 E(NOE )=108.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.538 E(kin)=50.440 temperature=2.298 | | Etotal =63.038 grad(E)=0.178 E(BOND)=44.865 E(ANGL)=47.504 | | E(DIHE)=7.013 E(IMPR)=8.802 E(VDW )=35.094 E(ELEC)=68.770 | | E(HARM)=0.000 E(CDIH)=4.844 E(NCS )=0.000 E(NOE )=13.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1931.069 E(kin)=10988.638 temperature=500.678 | | Etotal =-12919.707 grad(E)=36.086 E(BOND)=3557.384 E(ANGL)=3228.586 | | E(DIHE)=2694.013 E(IMPR)=322.170 E(VDW )=523.721 E(ELEC)=-23391.734 | | E(HARM)=0.000 E(CDIH)=31.029 E(NCS )=0.000 E(NOE )=115.124 | | 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 950 steps ----------------------- | E(kin)+E(total)=820.967 E(kin)=71.622 temperature=3.263 | | Etotal =816.844 grad(E)=0.746 E(BOND)=116.957 E(ANGL)=88.593 | | E(DIHE)=93.091 E(IMPR)=17.407 E(VDW )=136.169 E(ELEC)=594.981 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=14.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 920364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2786.981 E(kin)=10995.488 temperature=500.990 | | Etotal =-13782.469 grad(E)=35.677 E(BOND)=3489.681 E(ANGL)=3134.713 | | E(DIHE)=2618.772 E(IMPR)=311.591 E(VDW )=275.538 E(ELEC)=-23750.294 | | E(HARM)=0.000 E(CDIH)=38.725 E(NCS )=0.000 E(NOE )=98.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2755.805 E(kin)=10987.758 temperature=500.638 | | Etotal =-13743.562 grad(E)=35.604 E(BOND)=3471.809 E(ANGL)=3161.799 | | E(DIHE)=2625.554 E(IMPR)=316.432 E(VDW )=374.279 E(ELEC)=-23833.568 | | E(HARM)=0.000 E(CDIH)=25.600 E(NCS )=0.000 E(NOE )=114.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.780 E(kin)=47.675 temperature=2.172 | | Etotal =48.069 grad(E)=0.224 E(BOND)=36.530 E(ANGL)=46.884 | | E(DIHE)=11.854 E(IMPR)=10.886 E(VDW )=42.287 E(ELEC)=75.553 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=11.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1972.305 E(kin)=10988.594 temperature=500.676 | | Etotal =-12960.900 grad(E)=36.062 E(BOND)=3553.105 E(ANGL)=3225.247 | | E(DIHE)=2690.590 E(IMPR)=321.883 E(VDW )=516.249 E(ELEC)=-23413.825 | | E(HARM)=0.000 E(CDIH)=30.757 E(NCS )=0.000 E(NOE )=115.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=820.139 E(kin)=70.618 temperature=3.218 | | Etotal =816.228 grad(E)=0.737 E(BOND)=115.800 E(ANGL)=88.194 | | E(DIHE)=91.991 E(IMPR)=17.186 E(VDW )=136.986 E(ELEC)=588.099 | | E(HARM)=0.000 E(CDIH)=6.610 E(NCS )=0.000 E(NOE )=13.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2617.242 E(kin)=11043.749 temperature=503.189 | | Etotal =-13660.991 grad(E)=35.444 E(BOND)=3398.050 E(ANGL)=3199.521 | | E(DIHE)=2604.235 E(IMPR)=298.763 E(VDW )=278.081 E(ELEC)=-23572.031 | | E(HARM)=0.000 E(CDIH)=35.777 E(NCS )=0.000 E(NOE )=96.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2757.851 E(kin)=10952.039 temperature=499.010 | | Etotal =-13709.889 grad(E)=35.658 E(BOND)=3467.392 E(ANGL)=3130.871 | | E(DIHE)=2626.028 E(IMPR)=300.961 E(VDW )=343.114 E(ELEC)=-23717.848 | | E(HARM)=0.000 E(CDIH)=31.688 E(NCS )=0.000 E(NOE )=107.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.088 E(kin)=52.631 temperature=2.398 | | Etotal =108.526 grad(E)=0.256 E(BOND)=53.737 E(ANGL)=44.848 | | E(DIHE)=10.590 E(IMPR)=10.719 E(VDW )=50.829 E(ELEC)=102.249 | | E(HARM)=0.000 E(CDIH)=7.817 E(NCS )=0.000 E(NOE )=18.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2009.712 E(kin)=10986.854 temperature=500.596 | | Etotal =-12996.566 grad(E)=36.042 E(BOND)=3549.023 E(ANGL)=3220.752 | | E(DIHE)=2687.516 E(IMPR)=320.887 E(VDW )=508.005 E(ELEC)=-23428.303 | | E(HARM)=0.000 E(CDIH)=30.801 E(NCS )=0.000 E(NOE )=114.752 | | 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 1050 steps ----------------------- | E(kin)+E(total)=817.880 E(kin)=70.299 temperature=3.203 | | Etotal =812.715 grad(E)=0.726 E(BOND)=115.073 E(ANGL)=88.924 | | E(DIHE)=90.850 E(IMPR)=17.510 E(VDW )=139.119 E(ELEC)=577.997 | | E(HARM)=0.000 E(CDIH)=6.675 E(NCS )=0.000 E(NOE )=14.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 923455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2741.586 E(kin)=11034.253 temperature=502.756 | | Etotal =-13775.839 grad(E)=35.723 E(BOND)=3430.309 E(ANGL)=3250.187 | | E(DIHE)=2605.210 E(IMPR)=308.655 E(VDW )=141.629 E(ELEC)=-23652.361 | | E(HARM)=0.000 E(CDIH)=28.371 E(NCS )=0.000 E(NOE )=112.161 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2695.058 E(kin)=10990.904 temperature=500.781 | | Etotal =-13685.962 grad(E)=35.740 E(BOND)=3482.920 E(ANGL)=3176.012 | | E(DIHE)=2593.480 E(IMPR)=313.778 E(VDW )=227.489 E(ELEC)=-23623.171 | | E(HARM)=0.000 E(CDIH)=33.817 E(NCS )=0.000 E(NOE )=109.713 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.560 E(kin)=50.015 temperature=2.279 | | Etotal =63.619 grad(E)=0.161 E(BOND)=34.767 E(ANGL)=32.832 | | E(DIHE)=8.268 E(IMPR)=10.678 E(VDW )=42.135 E(ELEC)=41.369 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=6.525 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2040.864 E(kin)=10987.038 temperature=500.605 | | Etotal =-13027.902 grad(E)=36.029 E(BOND)=3546.019 E(ANGL)=3218.719 | | E(DIHE)=2683.242 E(IMPR)=320.563 E(VDW )=495.254 E(ELEC)=-23437.160 | | E(HARM)=0.000 E(CDIH)=30.938 E(NCS )=0.000 E(NOE )=114.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=811.796 E(kin)=69.510 temperature=3.167 | | Etotal =807.024 grad(E)=0.713 E(BOND)=113.510 E(ANGL)=87.658 | | E(DIHE)=90.914 E(IMPR)=17.322 E(VDW )=148.220 E(ELEC)=566.233 | | E(HARM)=0.000 E(CDIH)=6.754 E(NCS )=0.000 E(NOE )=14.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 924500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2851.226 E(kin)=10968.025 temperature=499.738 | | Etotal =-13819.251 grad(E)=35.764 E(BOND)=3472.657 E(ANGL)=3177.649 | | E(DIHE)=2629.181 E(IMPR)=304.849 E(VDW )=177.676 E(ELEC)=-23731.065 | | E(HARM)=0.000 E(CDIH)=25.651 E(NCS )=0.000 E(NOE )=124.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2814.493 E(kin)=10986.882 temperature=500.598 | | Etotal =-13801.375 grad(E)=35.623 E(BOND)=3467.572 E(ANGL)=3170.336 | | E(DIHE)=2609.256 E(IMPR)=307.150 E(VDW )=160.739 E(ELEC)=-23671.464 | | E(HARM)=0.000 E(CDIH)=31.744 E(NCS )=0.000 E(NOE )=123.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.335 E(kin)=52.094 temperature=2.374 | | Etotal =54.441 grad(E)=0.178 E(BOND)=41.060 E(ANGL)=45.817 | | E(DIHE)=14.325 E(IMPR)=8.220 E(VDW )=50.200 E(ELEC)=77.672 | | E(HARM)=0.000 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=5.109 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2074.500 E(kin)=10987.031 temperature=500.604 | | Etotal =-13061.531 grad(E)=36.011 E(BOND)=3542.608 E(ANGL)=3216.615 | | E(DIHE)=2680.025 E(IMPR)=319.980 E(VDW )=480.710 E(ELEC)=-23447.347 | | E(HARM)=0.000 E(CDIH)=30.973 E(NCS )=0.000 E(NOE )=114.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=809.502 E(kin)=68.845 temperature=3.137 | | Etotal =804.972 grad(E)=0.703 E(BOND)=112.488 E(ANGL)=86.824 | | E(DIHE)=90.236 E(IMPR)=17.246 E(VDW )=160.553 E(ELEC)=556.081 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=13.863 | | 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 926612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2821.884 E(kin)=10928.005 temperature=497.915 | | Etotal =-13749.889 grad(E)=35.930 E(BOND)=3514.138 E(ANGL)=3135.672 | | E(DIHE)=2608.115 E(IMPR)=297.740 E(VDW )=277.839 E(ELEC)=-23706.196 | | E(HARM)=0.000 E(CDIH)=16.707 E(NCS )=0.000 E(NOE )=106.094 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2876.204 E(kin)=10970.391 temperature=499.846 | | Etotal =-13846.595 grad(E)=35.567 E(BOND)=3468.576 E(ANGL)=3144.502 | | E(DIHE)=2599.449 E(IMPR)=300.074 E(VDW )=207.081 E(ELEC)=-23706.832 | | E(HARM)=0.000 E(CDIH)=26.117 E(NCS )=0.000 E(NOE )=114.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.134 E(kin)=62.310 temperature=2.839 | | Etotal =68.048 grad(E)=0.298 E(BOND)=53.094 E(ANGL)=57.438 | | E(DIHE)=10.930 E(IMPR)=11.277 E(VDW )=43.204 E(ELEC)=41.258 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=6.246 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2107.905 E(kin)=10986.338 temperature=500.573 | | Etotal =-13094.242 grad(E)=35.993 E(BOND)=3539.523 E(ANGL)=3213.611 | | E(DIHE)=2676.668 E(IMPR)=319.151 E(VDW )=469.308 E(ELEC)=-23458.159 | | E(HARM)=0.000 E(CDIH)=30.771 E(NCS )=0.000 E(NOE )=114.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=808.506 E(kin)=68.665 temperature=3.129 | | Etotal =803.607 grad(E)=0.697 E(BOND)=111.636 E(ANGL)=87.002 | | E(DIHE)=89.819 E(IMPR)=17.497 E(VDW )=166.645 E(ELEC)=546.901 | | E(HARM)=0.000 E(CDIH)=6.708 E(NCS )=0.000 E(NOE )=13.632 | | 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 928747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2844.883 E(kin)=10965.706 temperature=499.633 | | Etotal =-13810.589 grad(E)=35.368 E(BOND)=3472.743 E(ANGL)=3107.321 | | E(DIHE)=2587.837 E(IMPR)=306.167 E(VDW )=332.117 E(ELEC)=-23758.770 | | E(HARM)=0.000 E(CDIH)=30.144 E(NCS )=0.000 E(NOE )=111.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2831.335 E(kin)=10974.843 temperature=500.049 | | Etotal =-13806.178 grad(E)=35.565 E(BOND)=3471.641 E(ANGL)=3175.045 | | E(DIHE)=2608.893 E(IMPR)=308.980 E(VDW )=231.850 E(ELEC)=-23738.801 | | E(HARM)=0.000 E(CDIH)=29.183 E(NCS )=0.000 E(NOE )=107.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.955 E(kin)=68.001 temperature=3.098 | | Etotal =73.378 grad(E)=0.408 E(BOND)=51.892 E(ANGL)=47.692 | | E(DIHE)=8.425 E(IMPR)=7.572 E(VDW )=39.294 E(ELEC)=49.826 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=8.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2136.842 E(kin)=10985.878 temperature=500.552 | | Etotal =-13122.720 grad(E)=35.975 E(BOND)=3536.808 E(ANGL)=3212.068 | | E(DIHE)=2673.957 E(IMPR)=318.744 E(VDW )=459.810 E(ELEC)=-23469.385 | | E(HARM)=0.000 E(CDIH)=30.708 E(NCS )=0.000 E(NOE )=114.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=804.766 E(kin)=68.676 temperature=3.129 | | Etotal =799.770 grad(E)=0.693 E(BOND)=110.674 E(ANGL)=86.109 | | E(DIHE)=89.017 E(IMPR)=17.325 E(VDW )=169.961 E(ELEC)=538.758 | | E(HARM)=0.000 E(CDIH)=6.691 E(NCS )=0.000 E(NOE )=13.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 930855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2996.593 E(kin)=11104.294 temperature=505.947 | | Etotal =-14100.887 grad(E)=34.999 E(BOND)=3420.830 E(ANGL)=3018.676 | | E(DIHE)=2604.674 E(IMPR)=313.120 E(VDW )=240.973 E(ELEC)=-23843.815 | | E(HARM)=0.000 E(CDIH)=27.494 E(NCS )=0.000 E(NOE )=117.162 | | 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)=-2915.431 E(kin)=10995.540 temperature=500.992 | | Etotal =-13910.971 grad(E)=35.536 E(BOND)=3463.078 E(ANGL)=3138.668 | | E(DIHE)=2596.068 E(IMPR)=317.363 E(VDW )=321.330 E(ELEC)=-23882.621 | | E(HARM)=0.000 E(CDIH)=26.045 E(NCS )=0.000 E(NOE )=109.097 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.854 E(kin)=71.420 temperature=3.254 | | Etotal =90.932 grad(E)=0.418 E(BOND)=65.027 E(ANGL)=44.860 | | E(DIHE)=9.378 E(IMPR)=8.282 E(VDW )=53.475 E(ELEC)=37.853 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=8.985 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2166.788 E(kin)=10986.249 temperature=500.569 | | Etotal =-13153.037 grad(E)=35.959 E(BOND)=3533.972 E(ANGL)=3209.245 | | E(DIHE)=2670.961 E(IMPR)=318.691 E(VDW )=454.484 E(ELEC)=-23485.279 | | E(HARM)=0.000 E(CDIH)=30.528 E(NCS )=0.000 E(NOE )=114.360 | | 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 1300 steps ----------------------- | E(kin)+E(total)=803.281 E(kin)=68.809 temperature=3.135 | | Etotal =798.954 grad(E)=0.689 E(BOND)=110.187 E(ANGL)=86.059 | | E(DIHE)=88.583 E(IMPR)=17.068 E(VDW )=169.101 E(ELEC)=534.291 | | E(HARM)=0.000 E(CDIH)=6.679 E(NCS )=0.000 E(NOE )=13.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2781.629 E(kin)=11002.718 temperature=501.319 | | Etotal =-13784.347 grad(E)=35.515 E(BOND)=3495.791 E(ANGL)=3177.218 | | E(DIHE)=2624.432 E(IMPR)=314.782 E(VDW )=340.336 E(ELEC)=-23881.835 | | E(HARM)=0.000 E(CDIH)=27.946 E(NCS )=0.000 E(NOE )=116.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2880.322 E(kin)=10946.057 temperature=498.738 | | Etotal =-13826.379 grad(E)=35.609 E(BOND)=3466.206 E(ANGL)=3134.026 | | E(DIHE)=2608.889 E(IMPR)=313.860 E(VDW )=267.239 E(ELEC)=-23755.280 | | E(HARM)=0.000 E(CDIH)=27.805 E(NCS )=0.000 E(NOE )=110.876 | | 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 50 steps ----------------------- | E(kin)+E(total)=76.327 E(kin)=50.920 temperature=2.320 | | Etotal =84.131 grad(E)=0.219 E(BOND)=39.684 E(ANGL)=48.683 | | E(DIHE)=16.348 E(IMPR)=11.698 E(VDW )=41.358 E(ELEC)=63.508 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=9.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2193.215 E(kin)=10984.761 temperature=500.501 | | Etotal =-13177.976 grad(E)=35.946 E(BOND)=3531.462 E(ANGL)=3206.459 | | E(DIHE)=2668.662 E(IMPR)=318.512 E(VDW )=447.549 E(ELEC)=-23495.279 | | E(HARM)=0.000 E(CDIH)=30.427 E(NCS )=0.000 E(NOE )=114.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=799.835 E(kin)=68.651 temperature=3.128 | | Etotal =794.429 grad(E)=0.681 E(BOND)=109.150 E(ANGL)=86.148 | | E(DIHE)=87.771 E(IMPR)=16.925 E(VDW )=169.852 E(ELEC)=526.919 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=13.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2768.265 E(kin)=11012.906 temperature=501.783 | | Etotal =-13781.170 grad(E)=35.475 E(BOND)=3451.338 E(ANGL)=3132.286 | | E(DIHE)=2613.128 E(IMPR)=314.694 E(VDW )=197.570 E(ELEC)=-23617.356 | | E(HARM)=0.000 E(CDIH)=31.742 E(NCS )=0.000 E(NOE )=95.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2740.670 E(kin)=10972.678 temperature=499.950 | | Etotal =-13713.347 grad(E)=35.665 E(BOND)=3476.094 E(ANGL)=3158.927 | | E(DIHE)=2625.515 E(IMPR)=307.024 E(VDW )=280.601 E(ELEC)=-23697.300 | | E(HARM)=0.000 E(CDIH)=29.002 E(NCS )=0.000 E(NOE )=106.789 | | 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)=34.846 E(kin)=49.936 temperature=2.275 | | Etotal =56.956 grad(E)=0.175 E(BOND)=54.950 E(ANGL)=29.774 | | E(DIHE)=7.658 E(IMPR)=9.435 E(VDW )=51.588 E(ELEC)=76.956 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=10.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2212.767 E(kin)=10984.329 temperature=500.481 | | Etotal =-13197.096 grad(E)=35.936 E(BOND)=3529.485 E(ANGL)=3204.761 | | E(DIHE)=2667.121 E(IMPR)=318.102 E(VDW )=441.587 E(ELEC)=-23502.494 | | E(HARM)=0.000 E(CDIH)=30.377 E(NCS )=0.000 E(NOE )=113.966 | | 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 1400 steps ----------------------- | E(kin)+E(total)=791.993 E(kin)=68.108 temperature=3.103 | | Etotal =786.489 grad(E)=0.672 E(BOND)=108.174 E(ANGL)=85.240 | | E(DIHE)=86.572 E(IMPR)=16.850 E(VDW )=169.924 E(ELEC)=518.984 | | E(HARM)=0.000 E(CDIH)=6.605 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 933622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2729.913 E(kin)=11020.592 temperature=502.134 | | Etotal =-13750.505 grad(E)=35.761 E(BOND)=3533.826 E(ANGL)=3083.660 | | E(DIHE)=2627.477 E(IMPR)=310.504 E(VDW )=137.147 E(ELEC)=-23568.671 | | E(HARM)=0.000 E(CDIH)=28.616 E(NCS )=0.000 E(NOE )=96.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2711.429 E(kin)=10970.704 temperature=499.861 | | Etotal =-13682.133 grad(E)=35.736 E(BOND)=3470.172 E(ANGL)=3165.352 | | E(DIHE)=2616.664 E(IMPR)=308.329 E(VDW )=183.351 E(ELEC)=-23558.443 | | E(HARM)=0.000 E(CDIH)=27.884 E(NCS )=0.000 E(NOE )=104.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.586 E(kin)=53.191 temperature=2.424 | | Etotal =53.363 grad(E)=0.143 E(BOND)=37.399 E(ANGL)=44.319 | | E(DIHE)=7.132 E(IMPR)=5.133 E(VDW )=59.525 E(ELEC)=70.650 | | E(HARM)=0.000 E(CDIH)=4.851 E(NCS )=0.000 E(NOE )=4.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2229.962 E(kin)=10983.859 temperature=500.460 | | Etotal =-13213.822 grad(E)=35.929 E(BOND)=3527.440 E(ANGL)=3203.402 | | E(DIHE)=2665.381 E(IMPR)=317.765 E(VDW )=432.682 E(ELEC)=-23504.423 | | E(HARM)=0.000 E(CDIH)=30.291 E(NCS )=0.000 E(NOE )=113.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=783.540 E(kin)=67.694 temperature=3.084 | | Etotal =777.924 grad(E)=0.661 E(BOND)=107.068 E(ANGL)=84.467 | | E(DIHE)=85.574 E(IMPR)=16.680 E(VDW )=173.842 E(ELEC)=510.229 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=13.201 | | 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 933932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2818.863 E(kin)=10968.489 temperature=499.760 | | Etotal =-13787.352 grad(E)=35.852 E(BOND)=3519.064 E(ANGL)=3204.116 | | E(DIHE)=2592.398 E(IMPR)=310.603 E(VDW )=292.404 E(ELEC)=-23829.170 | | E(HARM)=0.000 E(CDIH)=28.616 E(NCS )=0.000 E(NOE )=94.618 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2748.151 E(kin)=10983.884 temperature=500.461 | | Etotal =-13732.035 grad(E)=35.784 E(BOND)=3483.561 E(ANGL)=3196.107 | | E(DIHE)=2621.164 E(IMPR)=316.543 E(VDW )=235.050 E(ELEC)=-23723.437 | | E(HARM)=0.000 E(CDIH)=28.608 E(NCS )=0.000 E(NOE )=110.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.375 E(kin)=49.517 temperature=2.256 | | Etotal =74.257 grad(E)=0.131 E(BOND)=32.763 E(ANGL)=47.226 | | E(DIHE)=16.226 E(IMPR)=5.004 E(VDW )=43.695 E(ELEC)=83.406 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=13.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2247.235 E(kin)=10983.860 temperature=500.460 | | Etotal =-13231.095 grad(E)=35.924 E(BOND)=3525.977 E(ANGL)=3203.159 | | E(DIHE)=2663.907 E(IMPR)=317.724 E(VDW )=426.094 E(ELEC)=-23511.723 | | E(HARM)=0.000 E(CDIH)=30.234 E(NCS )=0.000 E(NOE )=113.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=776.029 E(kin)=67.167 temperature=3.060 | | Etotal =770.604 grad(E)=0.651 E(BOND)=105.732 E(ANGL)=83.504 | | E(DIHE)=84.561 E(IMPR)=16.427 E(VDW )=174.745 E(ELEC)=503.421 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=13.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 934586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2687.137 E(kin)=10914.763 temperature=497.312 | | Etotal =-13601.900 grad(E)=36.106 E(BOND)=3547.103 E(ANGL)=3193.033 | | E(DIHE)=2609.133 E(IMPR)=311.471 E(VDW )=327.878 E(ELEC)=-23740.749 | | E(HARM)=0.000 E(CDIH)=38.428 E(NCS )=0.000 E(NOE )=111.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2791.402 E(kin)=10956.414 temperature=499.209 | | Etotal =-13747.816 grad(E)=35.796 E(BOND)=3481.724 E(ANGL)=3222.738 | | E(DIHE)=2586.355 E(IMPR)=309.253 E(VDW )=341.948 E(ELEC)=-23815.932 | | E(HARM)=0.000 E(CDIH)=28.342 E(NCS )=0.000 E(NOE )=97.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.732 E(kin)=53.792 temperature=2.451 | | Etotal =83.652 grad(E)=0.223 E(BOND)=40.092 E(ANGL)=37.950 | | E(DIHE)=11.003 E(IMPR)=6.454 E(VDW )=23.129 E(ELEC)=45.649 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=16.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2264.789 E(kin)=10982.975 temperature=500.420 | | Etotal =-13247.764 grad(E)=35.920 E(BOND)=3524.550 E(ANGL)=3203.791 | | E(DIHE)=2661.405 E(IMPR)=317.451 E(VDW )=423.380 E(ELEC)=-23521.537 | | E(HARM)=0.000 E(CDIH)=30.173 E(NCS )=0.000 E(NOE )=113.023 | | E(COUP)=0.000 E(CARB)=0.000 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)=769.508 E(kin)=66.953 temperature=3.051 | | Etotal =763.698 grad(E)=0.642 E(BOND)=104.554 E(ANGL)=82.501 | | E(DIHE)=84.330 E(IMPR)=16.270 E(VDW )=172.595 E(ELEC)=498.211 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=13.629 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 934647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2679.453 E(kin)=10871.552 temperature=495.343 | | Etotal =-13551.006 grad(E)=36.199 E(BOND)=3544.045 E(ANGL)=3227.825 | | E(DIHE)=2634.064 E(IMPR)=305.523 E(VDW )=212.254 E(ELEC)=-23604.180 | | E(HARM)=0.000 E(CDIH)=39.795 E(NCS )=0.000 E(NOE )=89.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2715.598 E(kin)=10972.008 temperature=499.920 | | Etotal =-13687.606 grad(E)=35.891 E(BOND)=3503.738 E(ANGL)=3202.448 | | E(DIHE)=2622.452 E(IMPR)=320.713 E(VDW )=197.118 E(ELEC)=-23662.109 | | E(HARM)=0.000 E(CDIH)=30.654 E(NCS )=0.000 E(NOE )=97.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.017 E(kin)=45.056 temperature=2.053 | | Etotal =49.540 grad(E)=0.235 E(BOND)=50.063 E(ANGL)=49.279 | | E(DIHE)=11.370 E(IMPR)=10.929 E(VDW )=52.867 E(ELEC)=61.846 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=22.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2278.877 E(kin)=10982.632 temperature=500.404 | | Etotal =-13261.509 grad(E)=35.919 E(BOND)=3523.899 E(ANGL)=3203.749 | | E(DIHE)=2660.188 E(IMPR)=317.553 E(VDW )=416.309 E(ELEC)=-23525.930 | | E(HARM)=0.000 E(CDIH)=30.188 E(NCS )=0.000 E(NOE )=112.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=761.446 E(kin)=66.406 temperature=3.026 | | Etotal =755.607 grad(E)=0.634 E(BOND)=103.351 E(ANGL)=81.668 | | E(DIHE)=83.302 E(IMPR)=16.140 E(VDW )=174.629 E(ELEC)=491.096 | | E(HARM)=0.000 E(CDIH)=6.539 E(NCS )=0.000 E(NOE )=14.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 934796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2687.657 E(kin)=10985.830 temperature=500.550 | | Etotal =-13673.487 grad(E)=36.175 E(BOND)=3575.806 E(ANGL)=3130.690 | | E(DIHE)=2620.115 E(IMPR)=297.148 E(VDW )=138.737 E(ELEC)=-23587.940 | | E(HARM)=0.000 E(CDIH)=21.959 E(NCS )=0.000 E(NOE )=129.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2705.423 E(kin)=10978.246 temperature=500.204 | | Etotal =-13683.669 grad(E)=35.837 E(BOND)=3490.660 E(ANGL)=3186.902 | | E(DIHE)=2623.428 E(IMPR)=298.769 E(VDW )=203.916 E(ELEC)=-23637.066 | | E(HARM)=0.000 E(CDIH)=30.822 E(NCS )=0.000 E(NOE )=118.900 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.926 E(kin)=53.290 temperature=2.428 | | Etotal =59.370 grad(E)=0.252 E(BOND)=50.036 E(ANGL)=32.482 | | E(DIHE)=14.347 E(IMPR)=4.950 E(VDW )=30.963 E(ELEC)=52.689 | | E(HARM)=0.000 E(CDIH)=6.105 E(NCS )=0.000 E(NOE )=12.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2291.802 E(kin)=10982.499 temperature=500.398 | | Etotal =-13274.302 grad(E)=35.916 E(BOND)=3522.892 E(ANGL)=3203.238 | | E(DIHE)=2659.074 E(IMPR)=316.983 E(VDW )=409.873 E(ELEC)=-23529.297 | | E(HARM)=0.000 E(CDIH)=30.208 E(NCS )=0.000 E(NOE )=112.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=753.398 E(kin)=66.051 temperature=3.010 | | Etotal =747.653 grad(E)=0.626 E(BOND)=102.304 E(ANGL)=80.672 | | E(DIHE)=82.310 E(IMPR)=16.239 E(VDW )=175.858 E(ELEC)=484.060 | | E(HARM)=0.000 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=14.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 934653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2791.818 E(kin)=10969.960 temperature=499.827 | | Etotal =-13761.778 grad(E)=36.019 E(BOND)=3490.147 E(ANGL)=3200.228 | | E(DIHE)=2607.402 E(IMPR)=302.882 E(VDW )=301.617 E(ELEC)=-23819.040 | | E(HARM)=0.000 E(CDIH)=29.343 E(NCS )=0.000 E(NOE )=125.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2746.679 E(kin)=10984.641 temperature=500.496 | | Etotal =-13731.320 grad(E)=35.900 E(BOND)=3489.490 E(ANGL)=3177.696 | | E(DIHE)=2605.865 E(IMPR)=302.137 E(VDW )=287.927 E(ELEC)=-23738.959 | | E(HARM)=0.000 E(CDIH)=28.562 E(NCS )=0.000 E(NOE )=115.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.001 E(kin)=54.435 temperature=2.480 | | Etotal =56.745 grad(E)=0.231 E(BOND)=43.160 E(ANGL)=45.517 | | E(DIHE)=7.724 E(IMPR)=6.389 E(VDW )=74.106 E(ELEC)=87.170 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=5.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2305.181 E(kin)=10982.562 temperature=500.401 | | Etotal =-13287.743 grad(E)=35.916 E(BOND)=3521.910 E(ANGL)=3202.487 | | E(DIHE)=2657.509 E(IMPR)=316.547 E(VDW )=406.286 E(ELEC)=-23535.464 | | E(HARM)=0.000 E(CDIH)=30.159 E(NCS )=0.000 E(NOE )=112.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=746.218 E(kin)=65.740 temperature=2.995 | | Etotal =740.676 grad(E)=0.618 E(BOND)=101.217 E(ANGL)=79.975 | | E(DIHE)=81.598 E(IMPR)=16.231 E(VDW )=174.935 E(ELEC)=478.435 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=14.109 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 935291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2796.285 E(kin)=10978.284 temperature=500.206 | | Etotal =-13774.569 grad(E)=36.121 E(BOND)=3548.937 E(ANGL)=3140.052 | | E(DIHE)=2593.122 E(IMPR)=289.933 E(VDW )=279.522 E(ELEC)=-23794.478 | | E(HARM)=0.000 E(CDIH)=47.821 E(NCS )=0.000 E(NOE )=120.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2786.303 E(kin)=10975.837 temperature=500.094 | | Etotal =-13762.140 grad(E)=35.942 E(BOND)=3492.378 E(ANGL)=3187.607 | | E(DIHE)=2610.150 E(IMPR)=295.098 E(VDW )=274.218 E(ELEC)=-23770.232 | | E(HARM)=0.000 E(CDIH)=26.416 E(NCS )=0.000 E(NOE )=122.224 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.928 E(kin)=59.275 temperature=2.701 | | Etotal =62.246 grad(E)=0.212 E(BOND)=45.352 E(ANGL)=45.777 | | E(DIHE)=9.120 E(IMPR)=4.868 E(VDW )=33.567 E(ELEC)=44.142 | | E(HARM)=0.000 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=11.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2318.927 E(kin)=10982.370 temperature=500.392 | | Etotal =-13301.298 grad(E)=35.917 E(BOND)=3521.066 E(ANGL)=3202.062 | | E(DIHE)=2656.156 E(IMPR)=315.934 E(VDW )=402.513 E(ELEC)=-23542.172 | | E(HARM)=0.000 E(CDIH)=30.052 E(NCS )=0.000 E(NOE )=113.091 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=739.853 E(kin)=65.573 temperature=2.988 | | Etotal =734.360 grad(E)=0.610 E(BOND)=100.175 E(ANGL)=79.242 | | E(DIHE)=80.825 E(IMPR)=16.413 E(VDW )=173.909 E(ELEC)=473.229 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=14.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2705.340 E(kin)=10971.986 temperature=499.919 | | Etotal =-13677.325 grad(E)=36.102 E(BOND)=3604.636 E(ANGL)=3126.330 | | E(DIHE)=2592.110 E(IMPR)=285.455 E(VDW )=201.324 E(ELEC)=-23598.853 | | E(HARM)=0.000 E(CDIH)=20.303 E(NCS )=0.000 E(NOE )=91.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2770.805 E(kin)=10962.996 temperature=499.509 | | Etotal =-13733.801 grad(E)=35.923 E(BOND)=3486.389 E(ANGL)=3194.624 | | E(DIHE)=2584.735 E(IMPR)=286.715 E(VDW )=217.464 E(ELEC)=-23634.844 | | E(HARM)=0.000 E(CDIH)=27.903 E(NCS )=0.000 E(NOE )=103.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.050 E(kin)=49.993 temperature=2.278 | | Etotal =61.256 grad(E)=0.161 E(BOND)=42.821 E(ANGL)=47.929 | | E(DIHE)=13.036 E(IMPR)=12.936 E(VDW )=55.924 E(ELEC)=76.392 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=7.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2331.480 E(kin)=10981.832 temperature=500.368 | | Etotal =-13313.312 grad(E)=35.917 E(BOND)=3520.103 E(ANGL)=3201.855 | | E(DIHE)=2654.172 E(IMPR)=315.122 E(VDW )=397.373 E(ELEC)=-23544.746 | | E(HARM)=0.000 E(CDIH)=29.993 E(NCS )=0.000 E(NOE )=112.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=733.300 E(kin)=65.269 temperature=2.974 | | Etotal =727.640 grad(E)=0.602 E(BOND)=99.196 E(ANGL)=78.551 | | E(DIHE)=80.583 E(IMPR)=17.018 E(VDW )=174.401 E(ELEC)=467.032 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=14.091 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 935020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2667.597 E(kin)=11018.345 temperature=502.031 | | Etotal =-13685.942 grad(E)=35.805 E(BOND)=3559.594 E(ANGL)=3171.683 | | E(DIHE)=2582.501 E(IMPR)=301.713 E(VDW )=193.001 E(ELEC)=-23625.972 | | E(HARM)=0.000 E(CDIH)=19.851 E(NCS )=0.000 E(NOE )=111.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2676.817 E(kin)=10970.013 temperature=499.829 | | Etotal =-13646.830 grad(E)=35.947 E(BOND)=3504.345 E(ANGL)=3168.529 | | E(DIHE)=2598.667 E(IMPR)=296.549 E(VDW )=168.299 E(ELEC)=-23518.433 | | E(HARM)=0.000 E(CDIH)=29.754 E(NCS )=0.000 E(NOE )=105.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.391 E(kin)=48.013 temperature=2.188 | | Etotal =55.361 grad(E)=0.168 E(BOND)=49.542 E(ANGL)=57.371 | | E(DIHE)=17.126 E(IMPR)=6.131 E(VDW )=57.776 E(ELEC)=66.698 | | E(HARM)=0.000 E(CDIH)=7.576 E(NCS )=0.000 E(NOE )=9.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2340.813 E(kin)=10981.513 temperature=500.353 | | Etotal =-13322.326 grad(E)=35.918 E(BOND)=3519.677 E(ANGL)=3200.955 | | E(DIHE)=2652.672 E(IMPR)=314.620 E(VDW )=391.181 E(ELEC)=-23544.035 | | E(HARM)=0.000 E(CDIH)=29.986 E(NCS )=0.000 E(NOE )=112.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=725.511 E(kin)=64.891 temperature=2.957 | | Etotal =719.832 grad(E)=0.594 E(BOND)=98.218 E(ANGL)=78.241 | | E(DIHE)=80.044 E(IMPR)=17.084 E(VDW )=176.250 E(ELEC)=460.828 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=14.034 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 935187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2701.732 E(kin)=10866.052 temperature=495.092 | | Etotal =-13567.784 grad(E)=35.884 E(BOND)=3606.703 E(ANGL)=3168.293 | | E(DIHE)=2577.973 E(IMPR)=322.028 E(VDW )=114.422 E(ELEC)=-23499.216 | | E(HARM)=0.000 E(CDIH)=34.498 E(NCS )=0.000 E(NOE )=107.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2711.614 E(kin)=10972.922 temperature=499.962 | | Etotal =-13684.537 grad(E)=35.917 E(BOND)=3499.977 E(ANGL)=3191.234 | | E(DIHE)=2590.752 E(IMPR)=309.180 E(VDW )=135.867 E(ELEC)=-23547.113 | | E(HARM)=0.000 E(CDIH)=27.530 E(NCS )=0.000 E(NOE )=108.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.975 E(kin)=51.216 temperature=2.334 | | Etotal =54.747 grad(E)=0.190 E(BOND)=50.689 E(ANGL)=32.778 | | E(DIHE)=9.431 E(IMPR)=6.509 E(VDW )=30.256 E(ELEC)=41.005 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=9.355 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2350.571 E(kin)=10981.286 temperature=500.343 | | Etotal =-13331.857 grad(E)=35.918 E(BOND)=3519.158 E(ANGL)=3200.699 | | E(DIHE)=2651.043 E(IMPR)=314.477 E(VDW )=384.463 E(ELEC)=-23544.116 | | E(HARM)=0.000 E(CDIH)=29.922 E(NCS )=0.000 E(NOE )=112.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=718.370 E(kin)=64.583 temperature=2.943 | | Etotal =712.715 grad(E)=0.587 E(BOND)=97.316 E(ANGL)=77.403 | | E(DIHE)=79.618 E(IMPR)=16.913 E(VDW )=178.720 E(ELEC)=454.773 | | E(HARM)=0.000 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=13.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 936269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2695.880 E(kin)=11020.333 temperature=502.122 | | Etotal =-13716.213 grad(E)=35.721 E(BOND)=3439.022 E(ANGL)=3143.675 | | E(DIHE)=2620.656 E(IMPR)=302.259 E(VDW )=170.948 E(ELEC)=-23518.966 | | E(HARM)=0.000 E(CDIH)=31.109 E(NCS )=0.000 E(NOE )=95.084 | | 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)=-2706.653 E(kin)=10976.711 temperature=500.134 | | Etotal =-13683.364 grad(E)=35.939 E(BOND)=3500.844 E(ANGL)=3151.178 | | E(DIHE)=2626.550 E(IMPR)=314.139 E(VDW )=208.338 E(ELEC)=-23619.709 | | E(HARM)=0.000 E(CDIH)=28.306 E(NCS )=0.000 E(NOE )=106.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.296 E(kin)=44.592 temperature=2.032 | | Etotal =45.944 grad(E)=0.147 E(BOND)=53.053 E(ANGL)=48.060 | | E(DIHE)=17.326 E(IMPR)=9.826 E(VDW )=39.092 E(ELEC)=76.412 | | E(HARM)=0.000 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=9.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2359.701 E(kin)=10981.169 temperature=500.337 | | Etotal =-13340.870 grad(E)=35.918 E(BOND)=3518.689 E(ANGL)=3199.429 | | E(DIHE)=2650.415 E(IMPR)=314.468 E(VDW )=379.947 E(ELEC)=-23546.054 | | E(HARM)=0.000 E(CDIH)=29.880 E(NCS )=0.000 E(NOE )=112.356 | | 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 1950 steps ----------------------- | E(kin)+E(total)=711.340 E(kin)=64.152 temperature=2.923 | | Etotal =705.747 grad(E)=0.580 E(BOND)=96.479 E(ANGL)=77.189 | | E(DIHE)=78.735 E(IMPR)=16.769 E(VDW )=178.706 E(ELEC)=449.230 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=13.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2671.319 E(kin)=10912.655 temperature=497.216 | | Etotal =-13583.974 grad(E)=36.138 E(BOND)=3475.457 E(ANGL)=3156.792 | | E(DIHE)=2576.109 E(IMPR)=310.798 E(VDW )=194.283 E(ELEC)=-23459.929 | | E(HARM)=0.000 E(CDIH)=32.282 E(NCS )=0.000 E(NOE )=130.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2641.075 E(kin)=10969.806 temperature=499.820 | | Etotal =-13610.881 grad(E)=35.999 E(BOND)=3493.044 E(ANGL)=3216.472 | | E(DIHE)=2600.883 E(IMPR)=308.221 E(VDW )=128.579 E(ELEC)=-23491.523 | | E(HARM)=0.000 E(CDIH)=29.032 E(NCS )=0.000 E(NOE )=104.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.072 E(kin)=60.116 temperature=2.739 | | Etotal =60.659 grad(E)=0.162 E(BOND)=46.019 E(ANGL)=49.465 | | E(DIHE)=15.141 E(IMPR)=7.818 E(VDW )=28.748 E(ELEC)=38.570 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=13.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2366.736 E(kin)=10980.885 temperature=500.324 | | Etotal =-13347.621 grad(E)=35.920 E(BOND)=3518.048 E(ANGL)=3199.855 | | E(DIHE)=2649.176 E(IMPR)=314.312 E(VDW )=373.662 E(ELEC)=-23544.691 | | E(HARM)=0.000 E(CDIH)=29.859 E(NCS )=0.000 E(NOE )=112.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=703.784 E(kin)=64.079 temperature=2.920 | | Etotal =698.209 grad(E)=0.574 E(BOND)=95.626 E(ANGL)=76.664 | | E(DIHE)=78.165 E(IMPR)=16.633 E(VDW )=180.827 E(ELEC)=443.703 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=13.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7363 SELRPN: 0 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : 0.01537 -0.04680 -0.00426 ang. mom. [amu A/ps] : -38995.77955 68265.36519 -86635.36340 kin. ener. [Kcal/mol] : 1.07562 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 20887 exclusions, 7575 interactions(1-4) and 13312 GB exclusions NBONDS: found 937708 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)=-573.643 E(kin)=11157.867 temperature=508.388 | | Etotal =-11731.510 grad(E)=35.553 E(BOND)=3400.974 E(ANGL)=3242.014 | | E(DIHE)=4293.515 E(IMPR)=435.117 E(VDW )=194.283 E(ELEC)=-23459.929 | | E(HARM)=0.000 E(CDIH)=32.282 E(NCS )=0.000 E(NOE )=130.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 938036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-924.850 E(kin)=11085.437 temperature=505.088 | | Etotal =-12010.286 grad(E)=35.331 E(BOND)=3408.432 E(ANGL)=3177.001 | | E(DIHE)=4114.771 E(IMPR)=373.832 E(VDW )=90.778 E(ELEC)=-23318.763 | | E(HARM)=0.000 E(CDIH)=29.578 E(NCS )=0.000 E(NOE )=114.084 | | 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)=-766.990 E(kin)=11016.331 temperature=501.939 | | Etotal =-11783.321 grad(E)=36.208 E(BOND)=3557.135 E(ANGL)=3259.216 | | E(DIHE)=4197.652 E(IMPR)=388.856 E(VDW )=186.861 E(ELEC)=-23499.310 | | E(HARM)=0.000 E(CDIH)=28.164 E(NCS )=0.000 E(NOE )=98.106 | | 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)=102.877 E(kin)=73.048 temperature=3.328 | | Etotal =120.122 grad(E)=0.477 E(BOND)=58.868 E(ANGL)=65.060 | | E(DIHE)=46.609 E(IMPR)=15.317 E(VDW )=50.169 E(ELEC)=71.641 | | E(HARM)=0.000 E(CDIH)=7.231 E(NCS )=0.000 E(NOE )=15.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 938944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-942.419 E(kin)=11106.745 temperature=506.059 | | Etotal =-12049.164 grad(E)=35.698 E(BOND)=3478.121 E(ANGL)=3159.304 | | E(DIHE)=4063.086 E(IMPR)=383.263 E(VDW )=192.727 E(ELEC)=-23473.596 | | E(HARM)=0.000 E(CDIH)=24.501 E(NCS )=0.000 E(NOE )=123.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-963.950 E(kin)=10978.287 temperature=500.206 | | Etotal =-11942.236 grad(E)=36.060 E(BOND)=3538.694 E(ANGL)=3222.831 | | E(DIHE)=4101.554 E(IMPR)=388.907 E(VDW )=96.103 E(ELEC)=-23441.445 | | E(HARM)=0.000 E(CDIH)=26.195 E(NCS )=0.000 E(NOE )=124.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.373 E(kin)=70.015 temperature=3.190 | | Etotal =79.049 grad(E)=0.432 E(BOND)=55.922 E(ANGL)=47.913 | | E(DIHE)=16.293 E(IMPR)=16.939 E(VDW )=55.287 E(ELEC)=63.848 | | E(HARM)=0.000 E(CDIH)=5.325 E(NCS )=0.000 E(NOE )=6.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-865.470 E(kin)=10997.309 temperature=501.073 | | Etotal =-11862.779 grad(E)=36.134 E(BOND)=3547.915 E(ANGL)=3241.024 | | E(DIHE)=4149.603 E(IMPR)=388.881 E(VDW )=141.482 E(ELEC)=-23470.378 | | E(HARM)=0.000 E(CDIH)=27.180 E(NCS )=0.000 E(NOE )=111.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.688 E(kin)=74.033 temperature=3.373 | | Etotal =129.045 grad(E)=0.461 E(BOND)=58.149 E(ANGL)=59.960 | | E(DIHE)=59.394 E(IMPR)=16.148 E(VDW )=69.613 E(ELEC)=73.767 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=17.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1173.160 E(kin)=11031.262 temperature=502.620 | | Etotal =-12204.422 grad(E)=35.767 E(BOND)=3507.813 E(ANGL)=3165.503 | | E(DIHE)=4071.085 E(IMPR)=363.359 E(VDW )=128.295 E(ELEC)=-23585.593 | | E(HARM)=0.000 E(CDIH)=23.526 E(NCS )=0.000 E(NOE )=121.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1013.923 E(kin)=11001.379 temperature=501.258 | | Etotal =-12015.301 grad(E)=36.078 E(BOND)=3539.348 E(ANGL)=3214.668 | | E(DIHE)=4066.499 E(IMPR)=385.443 E(VDW )=210.282 E(ELEC)=-23591.279 | | E(HARM)=0.000 E(CDIH)=30.006 E(NCS )=0.000 E(NOE )=129.731 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.614 E(kin)=56.607 temperature=2.579 | | Etotal =95.061 grad(E)=0.191 E(BOND)=54.882 E(ANGL)=53.443 | | E(DIHE)=12.023 E(IMPR)=6.357 E(VDW )=34.228 E(ELEC)=59.701 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=10.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-914.954 E(kin)=10998.665 temperature=501.135 | | Etotal =-11913.620 grad(E)=36.115 E(BOND)=3545.059 E(ANGL)=3232.238 | | E(DIHE)=4121.902 E(IMPR)=387.735 E(VDW )=164.415 E(ELEC)=-23510.678 | | E(HARM)=0.000 E(CDIH)=28.122 E(NCS )=0.000 E(NOE )=117.587 | | 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)=128.559 E(kin)=68.744 temperature=3.132 | | Etotal =138.865 grad(E)=0.393 E(BOND)=57.224 E(ANGL)=59.188 | | E(DIHE)=62.727 E(IMPR)=13.782 E(VDW )=68.360 E(ELEC)=89.800 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=17.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1135.952 E(kin)=10991.610 temperature=500.813 | | Etotal =-12127.561 grad(E)=36.192 E(BOND)=3590.413 E(ANGL)=3131.948 | | E(DIHE)=4111.533 E(IMPR)=356.142 E(VDW )=220.700 E(ELEC)=-23675.336 | | E(HARM)=0.000 E(CDIH)=34.262 E(NCS )=0.000 E(NOE )=102.777 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1139.606 E(kin)=10970.046 temperature=499.831 | | Etotal =-12109.653 grad(E)=35.967 E(BOND)=3523.651 E(ANGL)=3212.144 | | E(DIHE)=4082.095 E(IMPR)=366.569 E(VDW )=169.893 E(ELEC)=-23602.532 | | E(HARM)=0.000 E(CDIH)=29.560 E(NCS )=0.000 E(NOE )=108.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.083 E(kin)=60.711 temperature=2.766 | | Etotal =66.209 grad(E)=0.217 E(BOND)=50.548 E(ANGL)=48.496 | | E(DIHE)=14.287 E(IMPR)=5.228 E(VDW )=29.280 E(ELEC)=46.640 | | E(HARM)=0.000 E(CDIH)=6.340 E(NCS )=0.000 E(NOE )=5.834 | | 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)=-971.117 E(kin)=10991.511 temperature=500.809 | | Etotal =-11962.628 grad(E)=36.078 E(BOND)=3539.707 E(ANGL)=3227.215 | | E(DIHE)=4111.950 E(IMPR)=382.444 E(VDW )=165.785 E(ELEC)=-23533.641 | | E(HARM)=0.000 E(CDIH)=28.481 E(NCS )=0.000 E(NOE )=115.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.067 E(kin)=67.966 temperature=3.097 | | Etotal =150.877 grad(E)=0.363 E(BOND)=56.397 E(ANGL)=57.368 | | E(DIHE)=57.438 E(IMPR)=15.274 E(VDW )=61.031 E(ELEC)=90.409 | | E(HARM)=0.000 E(CDIH)=6.331 E(NCS )=0.000 E(NOE )=16.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.03779 0.05929 0.04318 ang. mom. [amu A/ps] : -92066.59830 -48312.08330 -50169.09761 kin. ener. [Kcal/mol] : 2.99524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-1462.146 E(kin)=10507.624 temperature=478.761 | | Etotal =-11969.770 grad(E)=35.639 E(BOND)=3518.121 E(ANGL)=3219.575 | | E(DIHE)=4111.533 E(IMPR)=498.599 E(VDW )=220.700 E(ELEC)=-23675.336 | | E(HARM)=0.000 E(CDIH)=34.262 E(NCS )=0.000 E(NOE )=102.777 | | 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 944271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1943.794 E(kin)=10484.802 temperature=477.721 | | Etotal =-12428.595 grad(E)=35.208 E(BOND)=3473.155 E(ANGL)=3102.644 | | E(DIHE)=4084.902 E(IMPR)=424.634 E(VDW )=157.969 E(ELEC)=-23798.886 | | E(HARM)=0.000 E(CDIH)=21.896 E(NCS )=0.000 E(NOE )=105.092 | | 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)=-1746.563 E(kin)=10484.380 temperature=477.702 | | Etotal =-12230.943 grad(E)=35.694 E(BOND)=3484.355 E(ANGL)=3169.921 | | E(DIHE)=4097.726 E(IMPR)=438.754 E(VDW )=155.461 E(ELEC)=-23705.199 | | E(HARM)=0.000 E(CDIH)=26.224 E(NCS )=0.000 E(NOE )=101.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.176 E(kin)=67.749 temperature=3.087 | | Etotal =153.243 grad(E)=0.330 E(BOND)=58.138 E(ANGL)=54.780 | | E(DIHE)=18.632 E(IMPR)=27.430 E(VDW )=29.816 E(ELEC)=77.835 | | E(HARM)=0.000 E(CDIH)=6.093 E(NCS )=0.000 E(NOE )=5.616 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 944546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1978.404 E(kin)=10446.409 temperature=475.972 | | Etotal =-12424.813 grad(E)=35.602 E(BOND)=3516.372 E(ANGL)=3034.528 | | E(DIHE)=4104.267 E(IMPR)=406.603 E(VDW )=226.545 E(ELEC)=-23851.936 | | E(HARM)=0.000 E(CDIH)=28.482 E(NCS )=0.000 E(NOE )=110.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1990.932 E(kin)=10429.485 temperature=475.201 | | Etotal =-12420.417 grad(E)=35.488 E(BOND)=3454.477 E(ANGL)=3092.258 | | E(DIHE)=4095.196 E(IMPR)=426.418 E(VDW )=186.630 E(ELEC)=-23815.257 | | E(HARM)=0.000 E(CDIH)=29.677 E(NCS )=0.000 E(NOE )=110.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.050 E(kin)=46.050 temperature=2.098 | | Etotal =44.402 grad(E)=0.156 E(BOND)=59.570 E(ANGL)=42.106 | | E(DIHE)=18.413 E(IMPR)=12.759 E(VDW )=43.515 E(ELEC)=47.669 | | E(HARM)=0.000 E(CDIH)=5.641 E(NCS )=0.000 E(NOE )=6.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1868.748 E(kin)=10456.932 temperature=476.451 | | Etotal =-12325.680 grad(E)=35.591 E(BOND)=3469.416 E(ANGL)=3131.090 | | E(DIHE)=4096.461 E(IMPR)=432.586 E(VDW )=171.045 E(ELEC)=-23760.228 | | E(HARM)=0.000 E(CDIH)=27.950 E(NCS )=0.000 E(NOE )=106.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.194 E(kin)=64.098 temperature=2.921 | | Etotal =147.318 grad(E)=0.278 E(BOND)=60.724 E(ANGL)=62.408 | | E(DIHE)=18.566 E(IMPR)=22.263 E(VDW )=40.424 E(ELEC)=84.815 | | E(HARM)=0.000 E(CDIH)=6.120 E(NCS )=0.000 E(NOE )=7.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2168.852 E(kin)=10320.220 temperature=470.222 | | Etotal =-12489.073 grad(E)=35.165 E(BOND)=3426.410 E(ANGL)=3197.124 | | E(DIHE)=4072.351 E(IMPR)=433.117 E(VDW )=313.604 E(ELEC)=-24071.339 | | E(HARM)=0.000 E(CDIH)=22.688 E(NCS )=0.000 E(NOE )=116.973 | | 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)=-2098.859 E(kin)=10444.721 temperature=475.895 | | Etotal =-12543.581 grad(E)=35.306 E(BOND)=3431.804 E(ANGL)=3096.390 | | E(DIHE)=4095.346 E(IMPR)=408.754 E(VDW )=241.252 E(ELEC)=-23961.028 | | E(HARM)=0.000 E(CDIH)=26.200 E(NCS )=0.000 E(NOE )=117.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.251 E(kin)=51.247 temperature=2.335 | | Etotal =65.928 grad(E)=0.134 E(BOND)=70.311 E(ANGL)=54.440 | | E(DIHE)=11.912 E(IMPR)=9.841 E(VDW )=37.650 E(ELEC)=89.618 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=3.150 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1945.452 E(kin)=10452.862 temperature=476.266 | | Etotal =-12398.313 grad(E)=35.496 E(BOND)=3456.879 E(ANGL)=3119.523 | | E(DIHE)=4096.089 E(IMPR)=424.642 E(VDW )=194.448 E(ELEC)=-23827.161 | | E(HARM)=0.000 E(CDIH)=27.367 E(NCS )=0.000 E(NOE )=109.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.288 E(kin)=60.395 temperature=2.752 | | Etotal =162.691 grad(E)=0.275 E(BOND)=66.487 E(ANGL)=62.064 | | E(DIHE)=16.655 E(IMPR)=22.112 E(VDW )=51.548 E(ELEC)=128.191 | | E(HARM)=0.000 E(CDIH)=6.286 E(NCS )=0.000 E(NOE )=8.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2292.992 E(kin)=10501.535 temperature=478.484 | | Etotal =-12794.527 grad(E)=34.889 E(BOND)=3383.973 E(ANGL)=3046.933 | | E(DIHE)=4123.602 E(IMPR)=416.013 E(VDW )=249.256 E(ELEC)=-24160.584 | | E(HARM)=0.000 E(CDIH)=21.965 E(NCS )=0.000 E(NOE )=124.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2223.153 E(kin)=10445.032 temperature=475.909 | | Etotal =-12668.184 grad(E)=35.161 E(BOND)=3409.318 E(ANGL)=3090.069 | | E(DIHE)=4107.720 E(IMPR)=421.527 E(VDW )=271.713 E(ELEC)=-24117.638 | | E(HARM)=0.000 E(CDIH)=25.072 E(NCS )=0.000 E(NOE )=124.034 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.759 E(kin)=49.741 temperature=2.266 | | Etotal =76.138 grad(E)=0.164 E(BOND)=63.300 E(ANGL)=44.775 | | E(DIHE)=19.542 E(IMPR)=11.044 E(VDW )=21.919 E(ELEC)=51.792 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=11.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2014.877 E(kin)=10450.904 temperature=476.177 | | Etotal =-12465.781 grad(E)=35.413 E(BOND)=3444.989 E(ANGL)=3112.160 | | E(DIHE)=4098.997 E(IMPR)=423.863 E(VDW )=213.764 E(ELEC)=-23899.780 | | E(HARM)=0.000 E(CDIH)=26.793 E(NCS )=0.000 E(NOE )=113.434 | | 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 200 steps ----------------------- | E(kin)+E(total)=197.450 E(kin)=58.015 temperature=2.643 | | Etotal =186.966 grad(E)=0.291 E(BOND)=68.857 E(ANGL)=59.606 | | E(DIHE)=18.135 E(IMPR)=19.975 E(VDW )=56.854 E(ELEC)=169.753 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=11.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.05387 0.00235 -0.02330 ang. mom. [amu A/ps] :-131461.46700 48814.02290 -83551.35411 kin. ener. [Kcal/mol] : 1.51808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-2705.303 E(kin)=9908.724 temperature=451.473 | | Etotal =-12614.026 grad(E)=34.411 E(BOND)=3313.492 E(ANGL)=3131.509 | | E(DIHE)=4123.602 E(IMPR)=582.418 E(VDW )=249.256 E(ELEC)=-24160.584 | | E(HARM)=0.000 E(CDIH)=21.965 E(NCS )=0.000 E(NOE )=124.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3281.681 E(kin)=9912.760 temperature=451.657 | | Etotal =-13194.441 grad(E)=33.884 E(BOND)=3319.761 E(ANGL)=2870.809 | | E(DIHE)=4065.153 E(IMPR)=448.379 E(VDW )=304.172 E(ELEC)=-24325.234 | | E(HARM)=0.000 E(CDIH)=16.615 E(NCS )=0.000 E(NOE )=105.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2995.634 E(kin)=9948.092 temperature=453.267 | | Etotal =-12943.727 grad(E)=34.149 E(BOND)=3252.015 E(ANGL)=2955.996 | | E(DIHE)=4093.196 E(IMPR)=485.724 E(VDW )=228.533 E(ELEC)=-24093.228 | | E(HARM)=0.000 E(CDIH)=20.740 E(NCS )=0.000 E(NOE )=113.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.205 E(kin)=54.210 temperature=2.470 | | Etotal =161.595 grad(E)=0.281 E(BOND)=60.292 E(ANGL)=54.511 | | E(DIHE)=19.568 E(IMPR)=29.712 E(VDW )=43.314 E(ELEC)=88.164 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=8.651 | | 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 945908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3268.546 E(kin)=9873.880 temperature=449.886 | | Etotal =-13142.426 grad(E)=33.587 E(BOND)=3266.934 E(ANGL)=2875.984 | | E(DIHE)=4095.397 E(IMPR)=465.882 E(VDW )=281.633 E(ELEC)=-24258.892 | | E(HARM)=0.000 E(CDIH)=16.788 E(NCS )=0.000 E(NOE )=113.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3312.070 E(kin)=9871.855 temperature=449.793 | | Etotal =-13183.925 grad(E)=33.886 E(BOND)=3222.746 E(ANGL)=2891.485 | | E(DIHE)=4089.332 E(IMPR)=467.822 E(VDW )=255.846 E(ELEC)=-24247.603 | | E(HARM)=0.000 E(CDIH)=20.747 E(NCS )=0.000 E(NOE )=115.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.768 E(kin)=48.847 temperature=2.226 | | Etotal =57.580 grad(E)=0.141 E(BOND)=46.001 E(ANGL)=41.911 | | E(DIHE)=11.157 E(IMPR)=12.792 E(VDW )=32.844 E(ELEC)=49.572 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=13.483 | | 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)=-3153.852 E(kin)=9909.974 temperature=451.530 | | Etotal =-13063.826 grad(E)=34.018 E(BOND)=3237.380 E(ANGL)=2923.741 | | E(DIHE)=4091.264 E(IMPR)=476.773 E(VDW )=242.190 E(ELEC)=-24170.416 | | E(HARM)=0.000 E(CDIH)=20.744 E(NCS )=0.000 E(NOE )=114.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.029 E(kin)=64.152 temperature=2.923 | | Etotal =170.699 grad(E)=0.258 E(BOND)=55.586 E(ANGL)=58.347 | | E(DIHE)=16.045 E(IMPR)=24.563 E(VDW )=40.791 E(ELEC)=105.228 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=11.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3386.897 E(kin)=9885.152 temperature=450.399 | | Etotal =-13272.049 grad(E)=33.473 E(BOND)=3261.976 E(ANGL)=2919.832 | | E(DIHE)=4101.577 E(IMPR)=474.785 E(VDW )=234.196 E(ELEC)=-24374.576 | | E(HARM)=0.000 E(CDIH)=14.779 E(NCS )=0.000 E(NOE )=95.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3329.195 E(kin)=9891.557 temperature=450.691 | | Etotal =-13220.752 grad(E)=33.835 E(BOND)=3213.754 E(ANGL)=2913.911 | | E(DIHE)=4079.071 E(IMPR)=467.873 E(VDW )=245.864 E(ELEC)=-24278.501 | | E(HARM)=0.000 E(CDIH)=23.726 E(NCS )=0.000 E(NOE )=113.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.117 E(kin)=56.673 temperature=2.582 | | Etotal =85.070 grad(E)=0.273 E(BOND)=46.374 E(ANGL)=42.188 | | E(DIHE)=11.738 E(IMPR)=10.945 E(VDW )=28.202 E(ELEC)=50.104 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=8.466 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3212.300 E(kin)=9903.835 temperature=451.251 | | Etotal =-13116.135 grad(E)=33.957 E(BOND)=3229.505 E(ANGL)=2920.464 | | E(DIHE)=4087.200 E(IMPR)=473.806 E(VDW )=243.414 E(ELEC)=-24206.444 | | E(HARM)=0.000 E(CDIH)=21.738 E(NCS )=0.000 E(NOE )=114.182 | | 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 150 steps ----------------------- | E(kin)+E(total)=183.092 E(kin)=62.367 temperature=2.842 | | Etotal =165.257 grad(E)=0.277 E(BOND)=53.859 E(ANGL)=53.706 | | E(DIHE)=15.830 E(IMPR)=21.442 E(VDW )=37.113 E(ELEC)=103.995 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=10.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 949434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3413.237 E(kin)=9892.810 temperature=450.748 | | Etotal =-13306.047 grad(E)=33.647 E(BOND)=3241.877 E(ANGL)=2944.503 | | E(DIHE)=4073.500 E(IMPR)=458.759 E(VDW )=308.658 E(ELEC)=-24469.617 | | E(HARM)=0.000 E(CDIH)=16.282 E(NCS )=0.000 E(NOE )=119.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3406.937 E(kin)=9880.594 temperature=450.192 | | Etotal =-13287.531 grad(E)=33.759 E(BOND)=3206.966 E(ANGL)=2914.779 | | E(DIHE)=4089.523 E(IMPR)=464.879 E(VDW )=262.048 E(ELEC)=-24359.215 | | E(HARM)=0.000 E(CDIH)=23.829 E(NCS )=0.000 E(NOE )=109.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.379 E(kin)=41.175 temperature=1.876 | | Etotal =42.956 grad(E)=0.170 E(BOND)=47.329 E(ANGL)=31.170 | | E(DIHE)=12.812 E(IMPR)=14.071 E(VDW )=48.308 E(ELEC)=58.909 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=9.493 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3260.959 E(kin)=9898.025 temperature=450.986 | | Etotal =-13158.984 grad(E)=33.907 E(BOND)=3223.870 E(ANGL)=2919.043 | | E(DIHE)=4087.781 E(IMPR)=471.574 E(VDW )=248.073 E(ELEC)=-24244.637 | | E(HARM)=0.000 E(CDIH)=22.261 E(NCS )=0.000 E(NOE )=113.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.858 E(kin)=58.671 temperature=2.673 | | Etotal =162.641 grad(E)=0.268 E(BOND)=53.205 E(ANGL)=49.114 | | E(DIHE)=15.165 E(IMPR)=20.230 E(VDW )=41.007 E(ELEC)=115.563 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=10.455 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.01633 -0.00595 0.03999 ang. mom. [amu A/ps] : 155927.57439-127001.90710 169565.73466 kin. ener. [Kcal/mol] : 0.83643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-3773.789 E(kin)=9329.979 temperature=425.104 | | Etotal =-13103.768 grad(E)=33.286 E(BOND)=3175.976 E(ANGL)=3029.180 | | E(DIHE)=4073.500 E(IMPR)=642.263 E(VDW )=308.658 E(ELEC)=-24469.617 | | E(HARM)=0.000 E(CDIH)=16.282 E(NCS )=0.000 E(NOE )=119.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 950937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4489.692 E(kin)=9292.275 temperature=423.386 | | Etotal =-13781.967 grad(E)=32.696 E(BOND)=3159.486 E(ANGL)=2780.247 | | E(DIHE)=4116.912 E(IMPR)=508.503 E(VDW )=258.987 E(ELEC)=-24732.266 | | E(HARM)=0.000 E(CDIH)=17.302 E(NCS )=0.000 E(NOE )=108.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4157.196 E(kin)=9414.340 temperature=428.948 | | Etotal =-13571.536 grad(E)=33.088 E(BOND)=3148.622 E(ANGL)=2831.334 | | E(DIHE)=4087.316 E(IMPR)=535.283 E(VDW )=301.446 E(ELEC)=-24605.413 | | E(HARM)=0.000 E(CDIH)=21.344 E(NCS )=0.000 E(NOE )=108.533 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.118 E(kin)=59.958 temperature=2.732 | | Etotal =225.365 grad(E)=0.248 E(BOND)=48.463 E(ANGL)=62.485 | | E(DIHE)=16.640 E(IMPR)=32.769 E(VDW )=40.606 E(ELEC)=105.126 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=10.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 952144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4574.984 E(kin)=9278.478 temperature=422.757 | | Etotal =-13853.462 grad(E)=32.755 E(BOND)=3179.405 E(ANGL)=2728.158 | | E(DIHE)=4100.148 E(IMPR)=493.286 E(VDW )=342.341 E(ELEC)=-24821.225 | | E(HARM)=0.000 E(CDIH)=17.930 E(NCS )=0.000 E(NOE )=106.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4514.904 E(kin)=9337.025 temperature=425.425 | | Etotal =-13851.929 grad(E)=32.790 E(BOND)=3104.573 E(ANGL)=2767.307 | | E(DIHE)=4115.652 E(IMPR)=482.910 E(VDW )=274.584 E(ELEC)=-24727.687 | | E(HARM)=0.000 E(CDIH)=20.855 E(NCS )=0.000 E(NOE )=109.876 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.048 E(kin)=50.270 temperature=2.290 | | Etotal =68.273 grad(E)=0.161 E(BOND)=40.794 E(ANGL)=28.003 | | E(DIHE)=17.129 E(IMPR)=8.085 E(VDW )=23.592 E(ELEC)=50.392 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=6.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4336.050 E(kin)=9375.682 temperature=427.186 | | Etotal =-13711.732 grad(E)=32.939 E(BOND)=3126.597 E(ANGL)=2799.321 | | E(DIHE)=4101.484 E(IMPR)=509.097 E(VDW )=288.015 E(ELEC)=-24666.550 | | E(HARM)=0.000 E(CDIH)=21.100 E(NCS )=0.000 E(NOE )=109.205 | | 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 100 steps ----------------------- | E(kin)+E(total)=247.219 E(kin)=67.494 temperature=3.075 | | Etotal =217.671 grad(E)=0.256 E(BOND)=49.914 E(ANGL)=58.044 | | E(DIHE)=22.043 E(IMPR)=35.430 E(VDW )=35.820 E(ELEC)=102.631 | | E(HARM)=0.000 E(CDIH)=5.359 E(NCS )=0.000 E(NOE )=8.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4640.979 E(kin)=9316.116 temperature=424.472 | | Etotal =-13957.095 grad(E)=32.858 E(BOND)=3140.020 E(ANGL)=2753.160 | | E(DIHE)=4077.236 E(IMPR)=515.004 E(VDW )=357.813 E(ELEC)=-24903.867 | | E(HARM)=0.000 E(CDIH)=21.826 E(NCS )=0.000 E(NOE )=81.713 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4581.633 E(kin)=9338.318 temperature=425.484 | | Etotal =-13919.951 grad(E)=32.778 E(BOND)=3109.615 E(ANGL)=2772.602 | | E(DIHE)=4093.370 E(IMPR)=480.729 E(VDW )=396.420 E(ELEC)=-24901.539 | | E(HARM)=0.000 E(CDIH)=21.199 E(NCS )=0.000 E(NOE )=107.654 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.139 E(kin)=58.190 temperature=2.651 | | Etotal =73.736 grad(E)=0.236 E(BOND)=49.395 E(ANGL)=36.423 | | E(DIHE)=10.448 E(IMPR)=10.206 E(VDW )=26.097 E(ELEC)=49.415 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=11.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4417.911 E(kin)=9363.228 temperature=426.619 | | Etotal =-13781.139 grad(E)=32.886 E(BOND)=3120.936 E(ANGL)=2790.414 | | E(DIHE)=4098.779 E(IMPR)=499.641 E(VDW )=324.150 E(ELEC)=-24744.880 | | E(HARM)=0.000 E(CDIH)=21.133 E(NCS )=0.000 E(NOE )=108.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=234.282 E(kin)=66.902 temperature=3.048 | | Etotal =207.446 grad(E)=0.261 E(BOND)=50.382 E(ANGL)=53.357 | | E(DIHE)=19.364 E(IMPR)=32.410 E(VDW )=60.777 E(ELEC)=141.799 | | E(HARM)=0.000 E(CDIH)=5.340 E(NCS )=0.000 E(NOE )=9.722 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 954704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956479 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4741.461 E(kin)=9348.965 temperature=425.969 | | Etotal =-14090.426 grad(E)=32.762 E(BOND)=3029.587 E(ANGL)=2828.879 | | E(DIHE)=4103.774 E(IMPR)=498.973 E(VDW )=404.086 E(ELEC)=-25107.835 | | E(HARM)=0.000 E(CDIH)=26.549 E(NCS )=0.000 E(NOE )=125.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4697.640 E(kin)=9341.315 temperature=425.620 | | Etotal =-14038.955 grad(E)=32.660 E(BOND)=3095.595 E(ANGL)=2752.851 | | E(DIHE)=4096.442 E(IMPR)=489.647 E(VDW )=402.659 E(ELEC)=-25007.576 | | E(HARM)=0.000 E(CDIH)=21.908 E(NCS )=0.000 E(NOE )=109.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.684 E(kin)=51.348 temperature=2.340 | | Etotal =64.746 grad(E)=0.221 E(BOND)=43.334 E(ANGL)=40.717 | | E(DIHE)=10.543 E(IMPR)=12.872 E(VDW )=32.788 E(ELEC)=62.028 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=13.457 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4487.843 E(kin)=9357.749 temperature=426.369 | | Etotal =-13845.593 grad(E)=32.829 E(BOND)=3114.601 E(ANGL)=2781.024 | | E(DIHE)=4098.195 E(IMPR)=497.142 E(VDW )=343.777 E(ELEC)=-24810.554 | | E(HARM)=0.000 E(CDIH)=21.327 E(NCS )=0.000 E(NOE )=108.895 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.353 E(kin)=64.079 temperature=2.920 | | Etotal =213.977 grad(E)=0.270 E(BOND)=49.936 E(ANGL)=53.049 | | E(DIHE)=17.607 E(IMPR)=29.120 E(VDW )=64.767 E(ELEC)=170.239 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=10.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : 0.04304 0.02199 -0.02381 ang. mom. [amu A/ps] :-278707.01389-133854.39240 132000.89653 kin. ener. [Kcal/mol] : 1.27724 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-5147.315 E(kin)=8722.696 temperature=397.434 | | Etotal =-13870.011 grad(E)=32.495 E(BOND)=2968.756 E(ANGL)=2910.537 | | E(DIHE)=4103.774 E(IMPR)=698.562 E(VDW )=404.086 E(ELEC)=-25107.835 | | E(HARM)=0.000 E(CDIH)=26.549 E(NCS )=0.000 E(NOE )=125.560 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 956993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5623.541 E(kin)=8787.235 temperature=400.375 | | Etotal =-14410.777 grad(E)=32.103 E(BOND)=2941.457 E(ANGL)=2669.529 | | E(DIHE)=4095.105 E(IMPR)=511.289 E(VDW )=523.872 E(ELEC)=-25269.496 | | E(HARM)=0.000 E(CDIH)=25.701 E(NCS )=0.000 E(NOE )=91.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5473.205 E(kin)=8839.208 temperature=402.743 | | Etotal =-14312.412 grad(E)=32.078 E(BOND)=2975.142 E(ANGL)=2685.794 | | E(DIHE)=4093.262 E(IMPR)=553.564 E(VDW )=459.504 E(ELEC)=-25219.008 | | E(HARM)=0.000 E(CDIH)=22.215 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=162.581 E(kin)=73.038 temperature=3.328 | | Etotal =137.972 grad(E)=0.257 E(BOND)=46.754 E(ANGL)=56.133 | | E(DIHE)=5.196 E(IMPR)=45.954 E(VDW )=29.293 E(ELEC)=64.522 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=13.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5751.463 E(kin)=8831.233 temperature=402.379 | | Etotal =-14582.695 grad(E)=31.643 E(BOND)=2929.365 E(ANGL)=2599.859 | | E(DIHE)=4102.357 E(IMPR)=533.411 E(VDW )=400.147 E(ELEC)=-25309.822 | | E(HARM)=0.000 E(CDIH)=27.157 E(NCS )=0.000 E(NOE )=134.829 | | 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)=-5687.854 E(kin)=8795.004 temperature=400.729 | | Etotal =-14482.858 grad(E)=31.888 E(BOND)=2934.138 E(ANGL)=2652.224 | | E(DIHE)=4108.018 E(IMPR)=506.023 E(VDW )=417.511 E(ELEC)=-25225.592 | | E(HARM)=0.000 E(CDIH)=20.864 E(NCS )=0.000 E(NOE )=103.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.488 E(kin)=44.592 temperature=2.032 | | Etotal =52.510 grad(E)=0.230 E(BOND)=35.846 E(ANGL)=39.927 | | E(DIHE)=11.304 E(IMPR)=12.321 E(VDW )=43.357 E(ELEC)=30.867 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=10.182 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5580.529 E(kin)=8817.106 temperature=401.736 | | Etotal =-14397.635 grad(E)=31.983 E(BOND)=2954.640 E(ANGL)=2669.009 | | E(DIHE)=4100.640 E(IMPR)=529.794 E(VDW )=438.508 E(ELEC)=-25222.300 | | E(HARM)=0.000 E(CDIH)=21.539 E(NCS )=0.000 E(NOE )=110.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=158.469 E(kin)=64.421 temperature=2.935 | | Etotal =134.758 grad(E)=0.261 E(BOND)=46.430 E(ANGL)=51.520 | | E(DIHE)=11.481 E(IMPR)=41.192 E(VDW )=42.542 E(ELEC)=50.683 | | E(HARM)=0.000 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=13.695 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 958490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5810.167 E(kin)=8819.562 temperature=401.848 | | Etotal =-14629.730 grad(E)=31.635 E(BOND)=2929.323 E(ANGL)=2657.976 | | E(DIHE)=4078.112 E(IMPR)=504.175 E(VDW )=449.308 E(ELEC)=-25362.585 | | E(HARM)=0.000 E(CDIH)=18.463 E(NCS )=0.000 E(NOE )=95.499 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5785.269 E(kin)=8786.020 temperature=400.319 | | Etotal =-14571.289 grad(E)=31.785 E(BOND)=2929.644 E(ANGL)=2659.998 | | E(DIHE)=4087.258 E(IMPR)=511.602 E(VDW )=448.745 E(ELEC)=-25338.536 | | E(HARM)=0.000 E(CDIH)=20.117 E(NCS )=0.000 E(NOE )=109.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.008 E(kin)=47.953 temperature=2.185 | | Etotal =53.412 grad(E)=0.174 E(BOND)=34.989 E(ANGL)=37.290 | | E(DIHE)=10.921 E(IMPR)=9.782 E(VDW )=16.094 E(ELEC)=37.571 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=11.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5648.776 E(kin)=8806.744 temperature=401.264 | | Etotal =-14455.520 grad(E)=31.917 E(BOND)=2946.308 E(ANGL)=2666.005 | | E(DIHE)=4096.180 E(IMPR)=523.730 E(VDW )=441.920 E(ELEC)=-25261.045 | | E(HARM)=0.000 E(CDIH)=21.065 E(NCS )=0.000 E(NOE )=110.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.411 E(kin)=61.220 temperature=2.789 | | Etotal =140.566 grad(E)=0.253 E(BOND)=44.543 E(ANGL)=47.445 | | E(DIHE)=12.940 E(IMPR)=35.166 E(VDW )=36.279 E(ELEC)=72.010 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=13.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5885.135 E(kin)=8828.798 temperature=402.268 | | Etotal =-14713.932 grad(E)=31.582 E(BOND)=2876.734 E(ANGL)=2629.342 | | E(DIHE)=4060.620 E(IMPR)=529.075 E(VDW )=411.527 E(ELEC)=-25347.969 | | E(HARM)=0.000 E(CDIH)=14.805 E(NCS )=0.000 E(NOE )=111.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5837.095 E(kin)=8789.115 temperature=400.460 | | Etotal =-14626.210 grad(E)=31.729 E(BOND)=2918.897 E(ANGL)=2641.157 | | E(DIHE)=4074.312 E(IMPR)=501.922 E(VDW )=440.065 E(ELEC)=-25329.149 | | E(HARM)=0.000 E(CDIH)=19.353 E(NCS )=0.000 E(NOE )=107.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.370 E(kin)=40.259 temperature=1.834 | | Etotal =46.237 grad(E)=0.127 E(BOND)=34.959 E(ANGL)=22.130 | | E(DIHE)=9.827 E(IMPR)=13.275 E(VDW )=18.006 E(ELEC)=28.590 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=9.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5695.856 E(kin)=8802.337 temperature=401.063 | | Etotal =-14498.192 grad(E)=31.870 E(BOND)=2939.455 E(ANGL)=2659.793 | | E(DIHE)=4090.713 E(IMPR)=518.278 E(VDW )=441.456 E(ELEC)=-25278.071 | | E(HARM)=0.000 E(CDIH)=20.637 E(NCS )=0.000 E(NOE )=109.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.932 E(kin)=57.222 temperature=2.607 | | Etotal =144.279 grad(E)=0.243 E(BOND)=43.983 E(ANGL)=43.892 | | E(DIHE)=15.472 E(IMPR)=32.569 E(VDW )=32.693 E(ELEC)=70.449 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=12.314 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : 0.01531 -0.02013 -0.00620 ang. mom. [amu A/ps] : 102287.26005 472793.49431 298817.16653 kin. ener. [Kcal/mol] : 0.29827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-6272.409 E(kin)=8210.740 temperature=374.108 | | Etotal =-14483.149 grad(E)=31.439 E(BOND)=2820.312 E(ANGL)=2704.918 | | E(DIHE)=4060.620 E(IMPR)=740.705 E(VDW )=411.527 E(ELEC)=-25347.969 | | E(HARM)=0.000 E(CDIH)=14.805 E(NCS )=0.000 E(NOE )=111.933 | | 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 961217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7049.265 E(kin)=8186.757 temperature=373.015 | | Etotal =-15236.022 grad(E)=30.456 E(BOND)=2794.995 E(ANGL)=2461.328 | | E(DIHE)=4101.712 E(IMPR)=509.758 E(VDW )=377.330 E(ELEC)=-25611.353 | | E(HARM)=0.000 E(CDIH)=19.257 E(NCS )=0.000 E(NOE )=110.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6740.933 E(kin)=8325.507 temperature=379.337 | | Etotal =-15066.440 grad(E)=30.549 E(BOND)=2795.489 E(ANGL)=2481.032 | | E(DIHE)=4094.091 E(IMPR)=534.847 E(VDW )=370.500 E(ELEC)=-25474.121 | | E(HARM)=0.000 E(CDIH)=18.729 E(NCS )=0.000 E(NOE )=112.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=255.310 E(kin)=65.809 temperature=2.998 | | Etotal =228.329 grad(E)=0.426 E(BOND)=52.666 E(ANGL)=61.351 | | E(DIHE)=13.865 E(IMPR)=55.981 E(VDW )=31.719 E(ELEC)=67.356 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=9.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7090.468 E(kin)=8247.428 temperature=375.779 | | Etotal =-15337.895 grad(E)=30.127 E(BOND)=2800.829 E(ANGL)=2376.617 | | E(DIHE)=4086.100 E(IMPR)=539.530 E(VDW )=577.292 E(ELEC)=-25859.463 | | E(HARM)=0.000 E(CDIH)=16.529 E(NCS )=0.000 E(NOE )=124.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7065.161 E(kin)=8235.342 temperature=375.229 | | Etotal =-15300.502 grad(E)=30.254 E(BOND)=2771.819 E(ANGL)=2444.606 | | E(DIHE)=4097.008 E(IMPR)=526.319 E(VDW )=497.140 E(ELEC)=-25769.288 | | E(HARM)=0.000 E(CDIH)=17.220 E(NCS )=0.000 E(NOE )=114.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.875 E(kin)=59.412 temperature=2.707 | | Etotal =76.322 grad(E)=0.311 E(BOND)=34.177 E(ANGL)=33.655 | | E(DIHE)=10.608 E(IMPR)=10.080 E(VDW )=75.642 E(ELEC)=109.023 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=8.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6903.047 E(kin)=8280.424 temperature=377.283 | | Etotal =-15183.471 grad(E)=30.401 E(BOND)=2783.654 E(ANGL)=2462.819 | | E(DIHE)=4095.549 E(IMPR)=530.583 E(VDW )=433.820 E(ELEC)=-25621.705 | | E(HARM)=0.000 E(CDIH)=17.974 E(NCS )=0.000 E(NOE )=113.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=245.289 E(kin)=77.219 temperature=3.518 | | Etotal =206.582 grad(E)=0.401 E(BOND)=45.945 E(ANGL)=52.726 | | E(DIHE)=12.431 E(IMPR)=40.446 E(VDW )=85.868 E(ELEC)=173.183 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=8.878 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 964464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7199.895 E(kin)=8259.550 temperature=376.332 | | Etotal =-15459.445 grad(E)=29.923 E(BOND)=2726.594 E(ANGL)=2413.802 | | E(DIHE)=4080.236 E(IMPR)=524.387 E(VDW )=580.381 E(ELEC)=-25890.717 | | E(HARM)=0.000 E(CDIH)=18.301 E(NCS )=0.000 E(NOE )=87.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7151.200 E(kin)=8244.145 temperature=375.630 | | Etotal =-15395.345 grad(E)=30.200 E(BOND)=2774.251 E(ANGL)=2440.700 | | E(DIHE)=4076.567 E(IMPR)=507.449 E(VDW )=549.590 E(ELEC)=-25862.884 | | E(HARM)=0.000 E(CDIH)=19.198 E(NCS )=0.000 E(NOE )=99.783 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.487 E(kin)=34.982 temperature=1.594 | | Etotal =41.574 grad(E)=0.138 E(BOND)=28.723 E(ANGL)=35.480 | | E(DIHE)=5.240 E(IMPR)=16.662 E(VDW )=9.546 E(ELEC)=22.862 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=8.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6985.764 E(kin)=8268.331 temperature=376.732 | | Etotal =-15254.096 grad(E)=30.334 E(BOND)=2780.520 E(ANGL)=2455.446 | | E(DIHE)=4089.222 E(IMPR)=522.872 E(VDW )=472.410 E(ELEC)=-25702.098 | | E(HARM)=0.000 E(CDIH)=18.382 E(NCS )=0.000 E(NOE )=109.151 | | 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)=232.563 E(kin)=68.378 temperature=3.116 | | Etotal =197.490 grad(E)=0.350 E(BOND)=41.255 E(ANGL)=48.802 | | E(DIHE)=13.865 E(IMPR)=36.084 E(VDW )=89.019 E(ELEC)=181.921 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=10.863 | | 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 966644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7359.901 E(kin)=8213.310 temperature=374.225 | | Etotal =-15573.210 grad(E)=29.854 E(BOND)=2757.525 E(ANGL)=2424.708 | | E(DIHE)=4096.331 E(IMPR)=517.302 E(VDW )=557.223 E(ELEC)=-26074.483 | | E(HARM)=0.000 E(CDIH)=24.898 E(NCS )=0.000 E(NOE )=123.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7277.478 E(kin)=8249.175 temperature=375.859 | | Etotal =-15526.652 grad(E)=30.042 E(BOND)=2750.989 E(ANGL)=2431.165 | | E(DIHE)=4082.555 E(IMPR)=514.407 E(VDW )=576.056 E(ELEC)=-26010.636 | | E(HARM)=0.000 E(CDIH)=17.660 E(NCS )=0.000 E(NOE )=111.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.627 E(kin)=34.943 temperature=1.592 | | Etotal =74.946 grad(E)=0.175 E(BOND)=38.229 E(ANGL)=31.758 | | E(DIHE)=10.860 E(IMPR)=11.532 E(VDW )=10.208 E(ELEC)=56.670 | | E(HARM)=0.000 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=8.848 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7058.693 E(kin)=8263.542 temperature=376.514 | | Etotal =-15322.235 grad(E)=30.261 E(BOND)=2773.137 E(ANGL)=2449.376 | | E(DIHE)=4087.555 E(IMPR)=520.756 E(VDW )=498.322 E(ELEC)=-25779.232 | | E(HARM)=0.000 E(CDIH)=18.202 E(NCS )=0.000 E(NOE )=109.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=240.131 E(kin)=62.296 temperature=2.838 | | Etotal =211.151 grad(E)=0.340 E(BOND)=42.489 E(ANGL)=46.357 | | E(DIHE)=13.491 E(IMPR)=31.988 E(VDW )=89.350 E(ELEC)=208.503 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=10.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : 0.01733 0.01611 0.00123 ang. mom. [amu A/ps] :-143611.45488-229888.30668 -47972.41419 kin. ener. [Kcal/mol] : 0.24693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-7773.486 E(kin)=7567.493 temperature=344.799 | | Etotal =-15340.979 grad(E)=29.781 E(BOND)=2704.462 E(ANGL)=2503.081 | | E(DIHE)=4096.331 E(IMPR)=724.222 E(VDW )=557.223 E(ELEC)=-26074.483 | | E(HARM)=0.000 E(CDIH)=24.898 E(NCS )=0.000 E(NOE )=123.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8140.228 E(kin)=7697.205 temperature=350.709 | | Etotal =-15837.433 grad(E)=29.098 E(BOND)=2684.836 E(ANGL)=2326.498 | | E(DIHE)=4088.894 E(IMPR)=511.290 E(VDW )=521.759 E(ELEC)=-26100.956 | | E(HARM)=0.000 E(CDIH)=18.398 E(NCS )=0.000 E(NOE )=111.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8031.625 E(kin)=7727.969 temperature=352.111 | | Etotal =-15759.594 grad(E)=29.349 E(BOND)=2663.599 E(ANGL)=2347.303 | | E(DIHE)=4084.405 E(IMPR)=540.296 E(VDW )=498.895 E(ELEC)=-26030.143 | | E(HARM)=0.000 E(CDIH)=18.220 E(NCS )=0.000 E(NOE )=117.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.484 E(kin)=59.729 temperature=2.721 | | Etotal =120.411 grad(E)=0.204 E(BOND)=37.279 E(ANGL)=45.072 | | E(DIHE)=16.449 E(IMPR)=47.739 E(VDW )=18.547 E(ELEC)=29.660 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=7.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8318.721 E(kin)=7634.594 temperature=347.857 | | Etotal =-15953.315 grad(E)=29.142 E(BOND)=2698.389 E(ANGL)=2310.291 | | E(DIHE)=4082.804 E(IMPR)=497.793 E(VDW )=582.945 E(ELEC)=-26254.540 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=114.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8272.417 E(kin)=7702.125 temperature=350.934 | | Etotal =-15974.542 grad(E)=29.131 E(BOND)=2637.931 E(ANGL)=2315.175 | | E(DIHE)=4072.402 E(IMPR)=511.802 E(VDW )=557.733 E(ELEC)=-26188.949 | | E(HARM)=0.000 E(CDIH)=17.694 E(NCS )=0.000 E(NOE )=101.672 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.977 E(kin)=39.985 temperature=1.822 | | Etotal =60.128 grad(E)=0.155 E(BOND)=37.102 E(ANGL)=30.307 | | E(DIHE)=12.492 E(IMPR)=12.159 E(VDW )=30.330 E(ELEC)=63.960 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=5.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8152.021 E(kin)=7715.047 temperature=351.522 | | Etotal =-15867.068 grad(E)=29.240 E(BOND)=2650.765 E(ANGL)=2331.239 | | E(DIHE)=4078.404 E(IMPR)=526.049 E(VDW )=528.314 E(ELEC)=-26109.546 | | E(HARM)=0.000 E(CDIH)=17.957 E(NCS )=0.000 E(NOE )=109.752 | | 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 100 steps ----------------------- | E(kin)+E(total)=164.185 E(kin)=52.442 temperature=2.389 | | Etotal =143.554 grad(E)=0.211 E(BOND)=39.343 E(ANGL)=41.630 | | E(DIHE)=15.790 E(IMPR)=37.635 E(VDW )=38.696 E(ELEC)=93.755 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=10.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8438.448 E(kin)=7716.793 temperature=351.602 | | Etotal =-16155.241 grad(E)=29.026 E(BOND)=2645.391 E(ANGL)=2265.007 | | E(DIHE)=4096.157 E(IMPR)=478.677 E(VDW )=548.771 E(ELEC)=-26316.303 | | E(HARM)=0.000 E(CDIH)=25.393 E(NCS )=0.000 E(NOE )=101.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8427.883 E(kin)=7698.784 temperature=350.781 | | Etotal =-16126.666 grad(E)=29.055 E(BOND)=2626.525 E(ANGL)=2294.702 | | E(DIHE)=4088.103 E(IMPR)=478.383 E(VDW )=527.923 E(ELEC)=-26269.842 | | E(HARM)=0.000 E(CDIH)=17.281 E(NCS )=0.000 E(NOE )=110.258 | | 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)=64.926 E(kin)=46.769 temperature=2.131 | | Etotal =63.943 grad(E)=0.213 E(BOND)=31.834 E(ANGL)=33.528 | | E(DIHE)=8.527 E(IMPR)=15.977 E(VDW )=25.435 E(ELEC)=25.784 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=8.156 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8243.975 E(kin)=7709.626 temperature=351.275 | | Etotal =-15953.601 grad(E)=29.179 E(BOND)=2642.685 E(ANGL)=2319.060 | | E(DIHE)=4081.637 E(IMPR)=510.160 E(VDW )=528.184 E(ELEC)=-26162.978 | | E(HARM)=0.000 E(CDIH)=17.732 E(NCS )=0.000 E(NOE )=109.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.492 E(kin)=51.199 temperature=2.333 | | Etotal =173.428 grad(E)=0.229 E(BOND)=38.733 E(ANGL)=42.740 | | E(DIHE)=14.538 E(IMPR)=39.170 E(VDW )=34.842 E(ELEC)=108.589 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=9.851 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 969482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8433.567 E(kin)=7715.096 temperature=351.525 | | Etotal =-16148.663 grad(E)=29.102 E(BOND)=2629.229 E(ANGL)=2349.342 | | E(DIHE)=4079.129 E(IMPR)=510.598 E(VDW )=632.294 E(ELEC)=-26459.337 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=99.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8437.944 E(kin)=7681.739 temperature=350.005 | | Etotal =-16119.683 grad(E)=29.010 E(BOND)=2633.484 E(ANGL)=2299.253 | | E(DIHE)=4071.792 E(IMPR)=512.090 E(VDW )=592.341 E(ELEC)=-26354.653 | | E(HARM)=0.000 E(CDIH)=14.605 E(NCS )=0.000 E(NOE )=111.404 | | 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)=15.504 E(kin)=33.476 temperature=1.525 | | Etotal =35.463 grad(E)=0.181 E(BOND)=30.242 E(ANGL)=43.760 | | E(DIHE)=9.213 E(IMPR)=11.134 E(VDW )=31.233 E(ELEC)=70.289 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=10.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8292.467 E(kin)=7702.654 temperature=350.958 | | Etotal =-15995.121 grad(E)=29.136 E(BOND)=2640.385 E(ANGL)=2314.108 | | E(DIHE)=4079.175 E(IMPR)=510.643 E(VDW )=544.223 E(ELEC)=-26210.897 | | E(HARM)=0.000 E(CDIH)=16.950 E(NCS )=0.000 E(NOE )=110.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.284 E(kin)=48.908 temperature=2.228 | | Etotal =167.464 grad(E)=0.230 E(BOND)=37.010 E(ANGL)=43.844 | | E(DIHE)=14.068 E(IMPR)=34.386 E(VDW )=43.888 E(ELEC)=130.259 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=10.026 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.00096 0.03547 0.00120 ang. mom. [amu A/ps] : 211549.07004-279871.70504-376797.30096 kin. ener. [Kcal/mol] : 0.55445 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-8686.130 E(kin)=7238.045 temperature=329.789 | | Etotal =-15924.175 grad(E)=29.120 E(BOND)=2579.265 E(ANGL)=2419.555 | | E(DIHE)=4079.129 E(IMPR)=714.837 E(VDW )=632.294 E(ELEC)=-26459.337 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=99.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9443.751 E(kin)=7094.333 temperature=323.241 | | Etotal =-16538.085 grad(E)=28.315 E(BOND)=2547.702 E(ANGL)=2167.910 | | E(DIHE)=4106.336 E(IMPR)=492.037 E(VDW )=568.456 E(ELEC)=-26544.424 | | E(HARM)=0.000 E(CDIH)=10.597 E(NCS )=0.000 E(NOE )=113.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9175.040 E(kin)=7222.969 temperature=329.102 | | Etotal =-16398.009 grad(E)=28.506 E(BOND)=2544.365 E(ANGL)=2204.436 | | E(DIHE)=4089.014 E(IMPR)=524.869 E(VDW )=544.640 E(ELEC)=-26435.674 | | E(HARM)=0.000 E(CDIH)=14.365 E(NCS )=0.000 E(NOE )=115.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.702 E(kin)=67.609 temperature=3.080 | | Etotal =182.507 grad(E)=0.329 E(BOND)=48.604 E(ANGL)=58.252 | | E(DIHE)=8.834 E(IMPR)=49.329 E(VDW )=79.209 E(ELEC)=38.360 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=8.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9661.760 E(kin)=7123.305 temperature=324.561 | | Etotal =-16785.064 grad(E)=27.876 E(BOND)=2552.711 E(ANGL)=2116.372 | | E(DIHE)=4137.678 E(IMPR)=483.325 E(VDW )=798.081 E(ELEC)=-27001.058 | | E(HARM)=0.000 E(CDIH)=13.989 E(NCS )=0.000 E(NOE )=113.838 | | 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)=-9554.928 E(kin)=7159.574 temperature=326.213 | | Etotal =-16714.502 grad(E)=28.122 E(BOND)=2505.390 E(ANGL)=2150.937 | | E(DIHE)=4106.025 E(IMPR)=490.587 E(VDW )=626.685 E(ELEC)=-26715.050 | | E(HARM)=0.000 E(CDIH)=15.953 E(NCS )=0.000 E(NOE )=104.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.540 E(kin)=37.720 temperature=1.719 | | Etotal =82.959 grad(E)=0.198 E(BOND)=32.130 E(ANGL)=27.310 | | E(DIHE)=12.022 E(IMPR)=12.983 E(VDW )=61.731 E(ELEC)=117.622 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=11.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9364.984 E(kin)=7191.272 temperature=327.657 | | Etotal =-16556.256 grad(E)=28.314 E(BOND)=2524.877 E(ANGL)=2177.687 | | E(DIHE)=4097.519 E(IMPR)=507.728 E(VDW )=585.662 E(ELEC)=-26575.362 | | E(HARM)=0.000 E(CDIH)=15.159 E(NCS )=0.000 E(NOE )=110.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=253.788 E(kin)=63.258 temperature=2.882 | | Etotal =212.456 grad(E)=0.333 E(BOND)=45.575 E(ANGL)=52.774 | | E(DIHE)=13.551 E(IMPR)=39.934 E(VDW )=82.008 E(ELEC)=164.821 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=11.488 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 975470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9746.893 E(kin)=7102.230 temperature=323.600 | | Etotal =-16849.123 grad(E)=28.099 E(BOND)=2519.072 E(ANGL)=2192.104 | | E(DIHE)=4077.956 E(IMPR)=454.608 E(VDW )=795.235 E(ELEC)=-27018.111 | | E(HARM)=0.000 E(CDIH)=17.598 E(NCS )=0.000 E(NOE )=112.415 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9719.938 E(kin)=7143.134 temperature=325.464 | | Etotal =-16863.072 grad(E)=27.976 E(BOND)=2490.483 E(ANGL)=2132.278 | | E(DIHE)=4091.851 E(IMPR)=489.948 E(VDW )=763.881 E(ELEC)=-26957.612 | | E(HARM)=0.000 E(CDIH)=15.682 E(NCS )=0.000 E(NOE )=110.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.176 E(kin)=35.840 temperature=1.633 | | Etotal =40.924 grad(E)=0.212 E(BOND)=45.258 E(ANGL)=27.073 | | E(DIHE)=21.005 E(IMPR)=17.202 E(VDW )=24.673 E(ELEC)=40.836 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=10.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9483.302 E(kin)=7175.226 temperature=326.926 | | Etotal =-16658.528 grad(E)=28.201 E(BOND)=2513.413 E(ANGL)=2162.551 | | E(DIHE)=4095.630 E(IMPR)=501.801 E(VDW )=645.068 E(ELEC)=-26702.778 | | E(HARM)=0.000 E(CDIH)=15.333 E(NCS )=0.000 E(NOE )=110.455 | | 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 150 steps ----------------------- | E(kin)+E(total)=266.910 E(kin)=60.090 temperature=2.738 | | Etotal =227.088 grad(E)=0.338 E(BOND)=48.274 E(ANGL)=50.589 | | E(DIHE)=16.632 E(IMPR)=35.101 E(VDW )=108.373 E(ELEC)=226.134 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=11.040 | | 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 977474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9802.280 E(kin)=7113.732 temperature=324.124 | | Etotal =-16916.011 grad(E)=28.243 E(BOND)=2502.044 E(ANGL)=2145.178 | | E(DIHE)=4110.914 E(IMPR)=483.522 E(VDW )=663.560 E(ELEC)=-26944.927 | | E(HARM)=0.000 E(CDIH)=9.524 E(NCS )=0.000 E(NOE )=114.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9807.584 E(kin)=7141.872 temperature=325.407 | | Etotal =-16949.456 grad(E)=27.877 E(BOND)=2486.401 E(ANGL)=2145.618 | | E(DIHE)=4096.418 E(IMPR)=487.641 E(VDW )=728.858 E(ELEC)=-27014.317 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=105.915 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.642 E(kin)=42.732 temperature=1.947 | | Etotal =40.578 grad(E)=0.262 E(BOND)=39.115 E(ANGL)=31.600 | | E(DIHE)=11.906 E(IMPR)=15.818 E(VDW )=53.819 E(ELEC)=66.431 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=9.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9564.373 E(kin)=7166.887 temperature=326.546 | | Etotal =-16731.260 grad(E)=28.120 E(BOND)=2506.660 E(ANGL)=2158.317 | | E(DIHE)=4095.827 E(IMPR)=498.261 E(VDW )=666.016 E(ELEC)=-26780.663 | | E(HARM)=0.000 E(CDIH)=15.002 E(NCS )=0.000 E(NOE )=109.320 | | 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 200 steps ----------------------- | E(kin)+E(total)=270.696 E(kin)=58.080 temperature=2.646 | | Etotal =234.432 grad(E)=0.350 E(BOND)=47.614 E(ANGL)=47.147 | | E(DIHE)=15.589 E(IMPR)=32.003 E(VDW )=104.158 E(ELEC)=240.112 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=10.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.00150 -0.00541 -0.01195 ang. mom. [amu A/ps] : 131434.23757 139814.22701 202882.99410 kin. ener. [Kcal/mol] : 0.07665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-10122.012 E(kin)=6583.019 temperature=299.944 | | Etotal =-16705.031 grad(E)=28.432 E(BOND)=2456.300 E(ANGL)=2212.201 | | E(DIHE)=4110.914 E(IMPR)=673.222 E(VDW )=663.560 E(ELEC)=-26944.927 | | E(HARM)=0.000 E(CDIH)=9.524 E(NCS )=0.000 E(NOE )=114.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 980821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10742.353 E(kin)=6645.995 temperature=302.813 | | Etotal =-17388.347 grad(E)=27.056 E(BOND)=2349.197 E(ANGL)=2052.268 | | E(DIHE)=4106.025 E(IMPR)=455.297 E(VDW )=805.551 E(ELEC)=-27271.106 | | E(HARM)=0.000 E(CDIH)=19.084 E(NCS )=0.000 E(NOE )=95.336 | | 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)=-10523.719 E(kin)=6660.434 temperature=303.471 | | Etotal =-17184.153 grad(E)=27.557 E(BOND)=2400.547 E(ANGL)=2060.804 | | E(DIHE)=4109.377 E(IMPR)=497.051 E(VDW )=695.463 E(ELEC)=-27076.369 | | E(HARM)=0.000 E(CDIH)=17.276 E(NCS )=0.000 E(NOE )=111.696 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.807 E(kin)=63.990 temperature=2.916 | | Etotal =157.501 grad(E)=0.373 E(BOND)=39.924 E(ANGL)=43.545 | | E(DIHE)=9.660 E(IMPR)=40.481 E(VDW )=54.377 E(ELEC)=121.432 | | E(HARM)=0.000 E(CDIH)=3.169 E(NCS )=0.000 E(NOE )=9.337 | | 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 981805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10889.031 E(kin)=6650.598 temperature=303.023 | | Etotal =-17539.629 grad(E)=26.686 E(BOND)=2374.336 E(ANGL)=1960.727 | | E(DIHE)=4129.716 E(IMPR)=451.018 E(VDW )=796.533 E(ELEC)=-27388.369 | | E(HARM)=0.000 E(CDIH)=8.935 E(NCS )=0.000 E(NOE )=127.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10830.149 E(kin)=6601.628 temperature=300.791 | | Etotal =-17431.777 grad(E)=27.217 E(BOND)=2373.391 E(ANGL)=2005.786 | | E(DIHE)=4113.257 E(IMPR)=469.659 E(VDW )=806.766 E(ELEC)=-27315.777 | | E(HARM)=0.000 E(CDIH)=12.144 E(NCS )=0.000 E(NOE )=102.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.881 E(kin)=51.491 temperature=2.346 | | Etotal =74.445 grad(E)=0.409 E(BOND)=39.854 E(ANGL)=45.550 | | E(DIHE)=16.530 E(IMPR)=15.289 E(VDW )=11.271 E(ELEC)=57.191 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=12.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10676.934 E(kin)=6631.031 temperature=302.131 | | Etotal =-17307.965 grad(E)=27.387 E(BOND)=2386.969 E(ANGL)=2033.295 | | E(DIHE)=4111.317 E(IMPR)=483.355 E(VDW )=751.115 E(ELEC)=-27196.073 | | E(HARM)=0.000 E(CDIH)=14.710 E(NCS )=0.000 E(NOE )=107.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.027 E(kin)=65.097 temperature=2.966 | | Etotal =174.653 grad(E)=0.427 E(BOND)=42.137 E(ANGL)=52.366 | | E(DIHE)=13.676 E(IMPR)=33.524 E(VDW )=68.110 E(ELEC)=152.765 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=12.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 983187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11025.898 E(kin)=6624.835 temperature=301.849 | | Etotal =-17650.733 grad(E)=26.930 E(BOND)=2322.928 E(ANGL)=1995.426 | | E(DIHE)=4092.330 E(IMPR)=459.030 E(VDW )=769.203 E(ELEC)=-27412.567 | | E(HARM)=0.000 E(CDIH)=15.460 E(NCS )=0.000 E(NOE )=107.457 | | 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)=-10983.322 E(kin)=6601.301 temperature=300.776 | | Etotal =-17584.622 grad(E)=27.072 E(BOND)=2357.324 E(ANGL)=2002.156 | | E(DIHE)=4113.603 E(IMPR)=446.848 E(VDW )=737.584 E(ELEC)=-27367.164 | | E(HARM)=0.000 E(CDIH)=12.919 E(NCS )=0.000 E(NOE )=112.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.207 E(kin)=43.840 temperature=1.998 | | Etotal =51.937 grad(E)=0.281 E(BOND)=37.738 E(ANGL)=37.815 | | E(DIHE)=9.052 E(IMPR)=12.568 E(VDW )=25.074 E(ELEC)=34.749 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=10.377 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10779.063 E(kin)=6621.121 temperature=301.680 | | Etotal =-17400.184 grad(E)=27.282 E(BOND)=2377.087 E(ANGL)=2022.915 | | E(DIHE)=4112.079 E(IMPR)=471.186 E(VDW )=746.604 E(ELEC)=-27253.103 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=108.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=223.669 E(kin)=60.515 temperature=2.757 | | Etotal =195.560 grad(E)=0.412 E(BOND)=43.054 E(ANGL)=50.202 | | E(DIHE)=12.376 E(IMPR)=33.137 E(VDW )=57.818 E(ELEC)=149.885 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=11.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 985712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11156.567 E(kin)=6577.563 temperature=299.695 | | Etotal =-17734.130 grad(E)=27.155 E(BOND)=2359.520 E(ANGL)=2009.848 | | E(DIHE)=4114.204 E(IMPR)=453.913 E(VDW )=783.883 E(ELEC)=-27581.197 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=110.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11097.455 E(kin)=6601.305 temperature=300.777 | | Etotal =-17698.760 grad(E)=26.930 E(BOND)=2341.790 E(ANGL)=1988.002 | | E(DIHE)=4105.142 E(IMPR)=463.565 E(VDW )=776.326 E(ELEC)=-27490.524 | | E(HARM)=0.000 E(CDIH)=11.844 E(NCS )=0.000 E(NOE )=105.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.322 E(kin)=42.225 temperature=1.924 | | Etotal =53.445 grad(E)=0.267 E(BOND)=35.475 E(ANGL)=33.531 | | E(DIHE)=9.537 E(IMPR)=16.633 E(VDW )=17.790 E(ELEC)=59.227 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=3.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10858.661 E(kin)=6616.167 temperature=301.454 | | Etotal =-17474.828 grad(E)=27.194 E(BOND)=2368.263 E(ANGL)=2014.187 | | E(DIHE)=4110.345 E(IMPR)=469.281 E(VDW )=754.035 E(ELEC)=-27312.458 | | E(HARM)=0.000 E(CDIH)=13.546 E(NCS )=0.000 E(NOE )=107.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=238.412 E(kin)=57.148 temperature=2.604 | | Etotal =214.737 grad(E)=0.410 E(BOND)=44.028 E(ANGL)=48.988 | | E(DIHE)=12.109 E(IMPR)=30.060 E(VDW )=52.459 E(ELEC)=168.212 | | E(HARM)=0.000 E(CDIH)=3.562 E(NCS )=0.000 E(NOE )=10.420 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.00732 -0.01460 0.00433 ang. mom. [amu A/ps] : -11451.57369 23927.48079 245314.85671 kin. ener. [Kcal/mol] : 0.12558 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-11615.695 E(kin)=5947.338 temperature=270.980 | | Etotal =-17563.033 grad(E)=27.490 E(BOND)=2315.433 E(ANGL)=2076.182 | | E(DIHE)=4114.204 E(IMPR)=602.763 E(VDW )=783.883 E(ELEC)=-27581.197 | | E(HARM)=0.000 E(CDIH)=15.472 E(NCS )=0.000 E(NOE )=110.226 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 987780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12242.349 E(kin)=6075.180 temperature=276.805 | | Etotal =-18317.529 grad(E)=26.456 E(BOND)=2267.027 E(ANGL)=1876.563 | | E(DIHE)=4103.195 E(IMPR)=462.331 E(VDW )=853.184 E(ELEC)=-27995.257 | | E(HARM)=0.000 E(CDIH)=14.092 E(NCS )=0.000 E(NOE )=101.336 | | 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)=-11972.048 E(kin)=6114.943 temperature=278.616 | | Etotal =-18086.991 grad(E)=26.558 E(BOND)=2288.819 E(ANGL)=1900.839 | | E(DIHE)=4110.197 E(IMPR)=463.775 E(VDW )=800.229 E(ELEC)=-27773.361 | | E(HARM)=0.000 E(CDIH)=12.562 E(NCS )=0.000 E(NOE )=109.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=189.365 E(kin)=43.679 temperature=1.990 | | Etotal =172.573 grad(E)=0.295 E(BOND)=30.487 E(ANGL)=41.857 | | E(DIHE)=7.031 E(IMPR)=33.605 E(VDW )=33.018 E(ELEC)=119.208 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=13.079 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 988301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12359.486 E(kin)=6049.763 temperature=275.647 | | Etotal =-18409.249 grad(E)=26.125 E(BOND)=2251.276 E(ANGL)=1819.467 | | E(DIHE)=4109.313 E(IMPR)=442.573 E(VDW )=938.668 E(ELEC)=-28088.719 | | E(HARM)=0.000 E(CDIH)=13.020 E(NCS )=0.000 E(NOE )=105.152 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12354.999 E(kin)=6048.006 temperature=275.567 | | Etotal =-18403.005 grad(E)=26.163 E(BOND)=2253.571 E(ANGL)=1834.328 | | E(DIHE)=4123.500 E(IMPR)=433.178 E(VDW )=895.979 E(ELEC)=-28061.638 | | E(HARM)=0.000 E(CDIH)=12.189 E(NCS )=0.000 E(NOE )=105.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.584 E(kin)=40.687 temperature=1.854 | | Etotal =46.070 grad(E)=0.187 E(BOND)=27.280 E(ANGL)=31.852 | | E(DIHE)=10.522 E(IMPR)=10.274 E(VDW )=35.671 E(ELEC)=34.375 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=8.558 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12163.523 E(kin)=6081.475 temperature=277.092 | | Etotal =-18244.998 grad(E)=26.360 E(BOND)=2271.195 E(ANGL)=1867.584 | | E(DIHE)=4116.848 E(IMPR)=448.477 E(VDW )=848.104 E(ELEC)=-27917.499 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=107.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=235.674 E(kin)=53.868 temperature=2.454 | | Etotal =202.283 grad(E)=0.316 E(BOND)=33.873 E(ANGL)=49.892 | | E(DIHE)=11.150 E(IMPR)=29.180 E(VDW )=58.935 E(ELEC)=168.736 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=11.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 991070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12495.662 E(kin)=6052.978 temperature=275.793 | | Etotal =-18548.640 grad(E)=26.104 E(BOND)=2207.760 E(ANGL)=1885.462 | | E(DIHE)=4117.432 E(IMPR)=420.168 E(VDW )=1035.044 E(ELEC)=-28342.483 | | E(HARM)=0.000 E(CDIH)=14.519 E(NCS )=0.000 E(NOE )=113.459 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12441.938 E(kin)=6053.034 temperature=275.796 | | Etotal =-18494.972 grad(E)=26.067 E(BOND)=2246.569 E(ANGL)=1834.601 | | E(DIHE)=4108.851 E(IMPR)=432.659 E(VDW )=1000.963 E(ELEC)=-28241.723 | | E(HARM)=0.000 E(CDIH)=12.463 E(NCS )=0.000 E(NOE )=110.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.736 E(kin)=31.543 temperature=1.437 | | Etotal =58.456 grad(E)=0.111 E(BOND)=22.690 E(ANGL)=25.917 | | E(DIHE)=10.195 E(IMPR)=9.500 E(VDW )=32.266 E(ELEC)=86.032 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=7.459 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12256.328 E(kin)=6071.994 temperature=276.660 | | Etotal =-18328.323 grad(E)=26.263 E(BOND)=2262.986 E(ANGL)=1856.590 | | E(DIHE)=4114.183 E(IMPR)=443.204 E(VDW )=899.057 E(ELEC)=-28025.574 | | E(HARM)=0.000 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=108.827 | | 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 150 steps ----------------------- | E(kin)+E(total)=235.136 E(kin)=49.456 temperature=2.253 | | Etotal =205.679 grad(E)=0.300 E(BOND)=32.731 E(ANGL)=46.099 | | E(DIHE)=11.478 E(IMPR)=25.561 E(VDW )=88.628 E(ELEC)=211.680 | | E(HARM)=0.000 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=10.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 994246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12501.419 E(kin)=6068.598 temperature=276.505 | | Etotal =-18570.017 grad(E)=26.092 E(BOND)=2224.883 E(ANGL)=1844.036 | | E(DIHE)=4114.610 E(IMPR)=439.694 E(VDW )=945.230 E(ELEC)=-28254.078 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=104.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12529.825 E(kin)=6036.805 temperature=275.056 | | Etotal =-18566.629 grad(E)=26.017 E(BOND)=2244.105 E(ANGL)=1831.709 | | E(DIHE)=4113.041 E(IMPR)=422.751 E(VDW )=1005.634 E(ELEC)=-28298.635 | | E(HARM)=0.000 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=102.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.203 E(kin)=29.424 temperature=1.341 | | Etotal =34.866 grad(E)=0.105 E(BOND)=27.645 E(ANGL)=35.002 | | E(DIHE)=5.595 E(IMPR)=14.985 E(VDW )=37.203 E(ELEC)=70.965 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=7.213 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12324.702 E(kin)=6063.197 temperature=276.259 | | Etotal =-18387.899 grad(E)=26.201 E(BOND)=2258.266 E(ANGL)=1850.369 | | E(DIHE)=4113.897 E(IMPR)=438.091 E(VDW )=925.701 E(ELEC)=-28093.839 | | E(HARM)=0.000 E(CDIH)=12.427 E(NCS )=0.000 E(NOE )=107.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=235.878 E(kin)=47.782 temperature=2.177 | | Etotal =206.591 grad(E)=0.285 E(BOND)=32.579 E(ANGL)=44.902 | | E(DIHE)=10.338 E(IMPR)=24.992 E(VDW )=91.471 E(ELEC)=221.011 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=9.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.00257 -0.01937 -0.00513 ang. mom. [amu A/ps] :-117972.16827 17654.81536-105723.17644 kin. ener. [Kcal/mol] : 0.17947 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-12867.781 E(kin)=5533.303 temperature=252.115 | | Etotal =-18401.083 grad(E)=26.546 E(BOND)=2185.029 E(ANGL)=1905.324 | | E(DIHE)=4114.610 E(IMPR)=587.194 E(VDW )=945.230 E(ELEC)=-28254.078 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=104.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 996257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13574.040 E(kin)=5507.204 temperature=250.926 | | Etotal =-19081.243 grad(E)=25.328 E(BOND)=2125.721 E(ANGL)=1720.886 | | E(DIHE)=4148.157 E(IMPR)=394.048 E(VDW )=1105.446 E(ELEC)=-28706.303 | | E(HARM)=0.000 E(CDIH)=22.847 E(NCS )=0.000 E(NOE )=107.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13310.222 E(kin)=5572.157 temperature=253.885 | | Etotal =-18882.379 grad(E)=25.529 E(BOND)=2166.375 E(ANGL)=1752.838 | | E(DIHE)=4132.898 E(IMPR)=437.043 E(VDW )=1035.612 E(ELEC)=-28522.304 | | E(HARM)=0.000 E(CDIH)=14.419 E(NCS )=0.000 E(NOE )=100.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=213.438 E(kin)=45.849 temperature=2.089 | | Etotal =178.215 grad(E)=0.277 E(BOND)=28.344 E(ANGL)=37.207 | | E(DIHE)=7.482 E(IMPR)=30.024 E(VDW )=64.125 E(ELEC)=169.742 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=10.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 997608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13685.038 E(kin)=5481.472 temperature=249.753 | | Etotal =-19166.510 grad(E)=25.067 E(BOND)=2103.275 E(ANGL)=1725.643 | | E(DIHE)=4145.836 E(IMPR)=417.806 E(VDW )=986.800 E(ELEC)=-28655.586 | | E(HARM)=0.000 E(CDIH)=9.965 E(NCS )=0.000 E(NOE )=99.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13641.849 E(kin)=5499.567 temperature=250.578 | | Etotal =-19141.416 grad(E)=25.115 E(BOND)=2129.247 E(ANGL)=1697.210 | | E(DIHE)=4137.446 E(IMPR)=408.477 E(VDW )=1026.625 E(ELEC)=-28656.059 | | E(HARM)=0.000 E(CDIH)=11.902 E(NCS )=0.000 E(NOE )=103.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.813 E(kin)=26.679 temperature=1.216 | | Etotal =31.420 grad(E)=0.091 E(BOND)=20.074 E(ANGL)=23.102 | | E(DIHE)=5.762 E(IMPR)=11.525 E(VDW )=30.081 E(ELEC)=23.692 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=6.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13476.035 E(kin)=5535.862 temperature=252.232 | | Etotal =-19011.897 grad(E)=25.322 E(BOND)=2147.811 E(ANGL)=1725.024 | | E(DIHE)=4135.172 E(IMPR)=422.760 E(VDW )=1031.119 E(ELEC)=-28589.181 | | E(HARM)=0.000 E(CDIH)=13.160 E(NCS )=0.000 E(NOE )=102.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=225.014 E(kin)=52.195 temperature=2.378 | | Etotal =182.069 grad(E)=0.292 E(BOND)=30.786 E(ANGL)=41.625 | | E(DIHE)=7.054 E(IMPR)=26.854 E(VDW )=50.285 E(ELEC)=138.417 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=9.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 999280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13800.480 E(kin)=5504.825 temperature=250.818 | | Etotal =-19305.306 grad(E)=24.808 E(BOND)=2103.685 E(ANGL)=1708.298 | | E(DIHE)=4108.014 E(IMPR)=402.199 E(VDW )=1128.563 E(ELEC)=-28865.068 | | E(HARM)=0.000 E(CDIH)=11.532 E(NCS )=0.000 E(NOE )=97.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13747.900 E(kin)=5501.556 temperature=250.669 | | Etotal =-19249.456 grad(E)=24.961 E(BOND)=2116.910 E(ANGL)=1694.332 | | E(DIHE)=4140.575 E(IMPR)=399.925 E(VDW )=1070.637 E(ELEC)=-28782.689 | | E(HARM)=0.000 E(CDIH)=10.676 E(NCS )=0.000 E(NOE )=100.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.639 E(kin)=23.455 temperature=1.069 | | Etotal =38.002 grad(E)=0.125 E(BOND)=21.882 E(ANGL)=22.631 | | E(DIHE)=15.062 E(IMPR)=14.227 E(VDW )=69.891 E(ELEC)=86.494 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=5.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13566.657 E(kin)=5524.427 temperature=251.711 | | Etotal =-19091.083 grad(E)=25.202 E(BOND)=2137.510 E(ANGL)=1714.793 | | E(DIHE)=4136.973 E(IMPR)=415.148 E(VDW )=1044.292 E(ELEC)=-28653.684 | | E(HARM)=0.000 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=101.552 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=224.847 E(kin)=47.551 temperature=2.167 | | Etotal =187.407 grad(E)=0.302 E(BOND)=31.680 E(ANGL)=39.181 | | E(DIHE)=10.737 E(IMPR)=25.770 E(VDW )=60.506 E(ELEC)=153.583 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=8.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13854.836 E(kin)=5466.400 temperature=249.067 | | Etotal =-19321.236 grad(E)=25.087 E(BOND)=2140.894 E(ANGL)=1706.668 | | E(DIHE)=4096.411 E(IMPR)=387.483 E(VDW )=1058.264 E(ELEC)=-28825.635 | | E(HARM)=0.000 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=102.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13823.334 E(kin)=5493.541 temperature=250.303 | | Etotal =-19316.875 grad(E)=24.882 E(BOND)=2106.575 E(ANGL)=1688.754 | | E(DIHE)=4106.678 E(IMPR)=397.712 E(VDW )=1066.497 E(ELEC)=-28794.130 | | E(HARM)=0.000 E(CDIH)=10.439 E(NCS )=0.000 E(NOE )=100.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.478 E(kin)=32.689 temperature=1.489 | | Etotal =39.857 grad(E)=0.196 E(BOND)=33.420 E(ANGL)=25.065 | | E(DIHE)=8.097 E(IMPR)=17.060 E(VDW )=32.153 E(ELEC)=30.889 | | E(HARM)=0.000 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=4.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13630.826 E(kin)=5516.705 temperature=251.359 | | Etotal =-19147.531 grad(E)=25.122 E(BOND)=2129.777 E(ANGL)=1708.283 | | E(DIHE)=4129.399 E(IMPR)=410.789 E(VDW )=1049.843 E(ELEC)=-28688.796 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=101.314 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=224.491 E(kin)=46.280 temperature=2.109 | | Etotal =190.519 grad(E)=0.312 E(BOND)=34.805 E(ANGL)=37.889 | | E(DIHE)=16.581 E(IMPR)=25.057 E(VDW )=55.648 E(ELEC)=147.064 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=7.463 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.00226 -0.01389 0.01227 ang. mom. [amu A/ps] : -56919.05562 -51134.54544 152709.30641 kin. ener. [Kcal/mol] : 0.15336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-14222.982 E(kin)=4949.352 temperature=225.508 | | Etotal =-19172.334 grad(E)=25.692 E(BOND)=2102.653 E(ANGL)=1767.287 | | E(DIHE)=4096.411 E(IMPR)=514.007 E(VDW )=1058.264 E(ELEC)=-28825.635 | | E(HARM)=0.000 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=102.717 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1003604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14942.521 E(kin)=5048.733 temperature=230.036 | | Etotal =-19991.254 grad(E)=24.106 E(BOND)=2004.919 E(ANGL)=1573.752 | | E(DIHE)=4107.859 E(IMPR)=366.653 E(VDW )=1148.776 E(ELEC)=-29304.529 | | E(HARM)=0.000 E(CDIH)=13.058 E(NCS )=0.000 E(NOE )=98.258 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14655.402 E(kin)=5027.672 temperature=229.077 | | Etotal =-19683.074 grad(E)=24.690 E(BOND)=2037.907 E(ANGL)=1610.882 | | E(DIHE)=4112.484 E(IMPR)=397.449 E(VDW )=1064.642 E(ELEC)=-29023.127 | | E(HARM)=0.000 E(CDIH)=10.032 E(NCS )=0.000 E(NOE )=106.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.500 E(kin)=41.603 temperature=1.896 | | Etotal =183.778 grad(E)=0.303 E(BOND)=36.101 E(ANGL)=41.340 | | E(DIHE)=4.737 E(IMPR)=21.428 E(VDW )=43.582 E(ELEC)=142.908 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=5.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1004075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15032.078 E(kin)=4918.860 temperature=224.119 | | Etotal =-19950.938 grad(E)=24.299 E(BOND)=2039.353 E(ANGL)=1559.753 | | E(DIHE)=4126.456 E(IMPR)=377.308 E(VDW )=1219.268 E(ELEC)=-29381.600 | | E(HARM)=0.000 E(CDIH)=11.317 E(NCS )=0.000 E(NOE )=97.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15026.737 E(kin)=4946.265 temperature=225.368 | | Etotal =-19973.001 grad(E)=24.285 E(BOND)=2013.142 E(ANGL)=1565.758 | | E(DIHE)=4126.426 E(IMPR)=378.761 E(VDW )=1180.823 E(ELEC)=-29352.633 | | E(HARM)=0.000 E(CDIH)=11.543 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 50 steps ----------------------- | E(kin)+E(total)=26.356 E(kin)=28.882 temperature=1.316 | | Etotal =30.582 grad(E)=0.204 E(BOND)=28.540 E(ANGL)=15.489 | | E(DIHE)=5.437 E(IMPR)=13.382 E(VDW )=18.022 E(ELEC)=21.705 | | E(HARM)=0.000 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=5.376 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14841.069 E(kin)=4986.968 temperature=227.222 | | Etotal =-19828.038 grad(E)=24.488 E(BOND)=2025.525 E(ANGL)=1588.320 | | E(DIHE)=4119.455 E(IMPR)=388.105 E(VDW )=1122.733 E(ELEC)=-29187.880 | | E(HARM)=0.000 E(CDIH)=10.787 E(NCS )=0.000 E(NOE )=104.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=239.578 E(kin)=54.215 temperature=2.470 | | Etotal =195.881 grad(E)=0.328 E(BOND)=34.817 E(ANGL)=38.516 | | E(DIHE)=8.637 E(IMPR)=20.160 E(VDW )=66.982 E(ELEC)=193.882 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=5.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1005594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15107.070 E(kin)=4947.577 temperature=225.428 | | Etotal =-20054.647 grad(E)=24.191 E(BOND)=1981.021 E(ANGL)=1576.352 | | E(DIHE)=4129.478 E(IMPR)=358.662 E(VDW )=1168.088 E(ELEC)=-29381.792 | | E(HARM)=0.000 E(CDIH)=15.567 E(NCS )=0.000 E(NOE )=97.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15064.348 E(kin)=4947.991 temperature=225.446 | | Etotal =-20012.339 grad(E)=24.258 E(BOND)=2008.873 E(ANGL)=1571.152 | | E(DIHE)=4130.479 E(IMPR)=372.078 E(VDW )=1193.311 E(ELEC)=-29399.129 | | E(HARM)=0.000 E(CDIH)=11.335 E(NCS )=0.000 E(NOE )=99.561 | | 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)=32.296 E(kin)=29.599 temperature=1.349 | | Etotal =42.482 grad(E)=0.117 E(BOND)=28.897 E(ANGL)=25.205 | | E(DIHE)=10.283 E(IMPR)=11.013 E(VDW )=17.669 E(ELEC)=22.641 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=4.603 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14915.496 E(kin)=4973.976 temperature=226.630 | | Etotal =-19889.471 grad(E)=24.411 E(BOND)=2019.974 E(ANGL)=1582.598 | | E(DIHE)=4123.130 E(IMPR)=382.763 E(VDW )=1146.259 E(ELEC)=-29258.296 | | E(HARM)=0.000 E(CDIH)=10.970 E(NCS )=0.000 E(NOE )=103.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.916 E(kin)=50.884 temperature=2.318 | | Etotal =183.655 grad(E)=0.297 E(BOND)=33.884 E(ANGL)=35.585 | | E(DIHE)=10.582 E(IMPR)=19.195 E(VDW )=64.823 E(ELEC)=187.478 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=6.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15184.104 E(kin)=4886.328 temperature=222.637 | | Etotal =-20070.432 grad(E)=24.314 E(BOND)=1999.192 E(ANGL)=1609.690 | | E(DIHE)=4112.728 E(IMPR)=400.890 E(VDW )=1119.122 E(ELEC)=-29423.256 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=102.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15104.253 E(kin)=4947.182 temperature=225.410 | | Etotal =-20051.435 grad(E)=24.176 E(BOND)=2002.528 E(ANGL)=1579.657 | | E(DIHE)=4131.854 E(IMPR)=381.334 E(VDW )=1155.653 E(ELEC)=-29413.916 | | E(HARM)=0.000 E(CDIH)=12.057 E(NCS )=0.000 E(NOE )=99.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.387 E(kin)=35.933 temperature=1.637 | | Etotal =56.603 grad(E)=0.188 E(BOND)=26.915 E(ANGL)=21.002 | | E(DIHE)=7.786 E(IMPR)=11.389 E(VDW )=33.509 E(ELEC)=27.341 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=7.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14962.685 E(kin)=4967.277 temperature=226.325 | | Etotal =-19929.962 grad(E)=24.352 E(BOND)=2015.613 E(ANGL)=1581.862 | | E(DIHE)=4125.311 E(IMPR)=382.405 E(VDW )=1148.607 E(ELEC)=-29297.201 | | E(HARM)=0.000 E(CDIH)=11.242 E(NCS )=0.000 E(NOE )=102.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=210.472 E(kin)=48.982 temperature=2.232 | | Etotal =176.115 grad(E)=0.292 E(BOND)=33.155 E(ANGL)=32.582 | | E(DIHE)=10.650 E(IMPR)=17.583 E(VDW )=58.727 E(ELEC)=176.320 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=6.659 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.00083 -0.00255 -0.01464 ang. mom. [amu A/ps] : 18721.22470 141040.37541 -8030.42446 kin. ener. [Kcal/mol] : 0.09741 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-15549.460 E(kin)=4464.333 temperature=203.409 | | Etotal =-20013.793 grad(E)=24.472 E(BOND)=1964.498 E(ANGL)=1669.607 | | E(DIHE)=4112.728 E(IMPR)=432.306 E(VDW )=1119.122 E(ELEC)=-29423.256 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=102.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1010059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16198.631 E(kin)=4440.981 temperature=202.345 | | Etotal =-20639.611 grad(E)=23.106 E(BOND)=1868.830 E(ANGL)=1471.207 | | E(DIHE)=4110.582 E(IMPR)=358.902 E(VDW )=1250.775 E(ELEC)=-29811.538 | | E(HARM)=0.000 E(CDIH)=13.050 E(NCS )=0.000 E(NOE )=98.580 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15984.080 E(kin)=4467.852 temperature=203.570 | | Etotal =-20451.933 grad(E)=23.355 E(BOND)=1920.316 E(ANGL)=1499.385 | | E(DIHE)=4115.415 E(IMPR)=373.115 E(VDW )=1163.840 E(ELEC)=-29628.396 | | E(HARM)=0.000 E(CDIH)=10.111 E(NCS )=0.000 E(NOE )=94.281 | | 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)=194.351 E(kin)=53.569 temperature=2.441 | | Etotal =153.588 grad(E)=0.307 E(BOND)=34.733 E(ANGL)=45.544 | | E(DIHE)=4.929 E(IMPR)=15.728 E(VDW )=53.375 E(ELEC)=128.555 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=5.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1010788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16328.641 E(kin)=4428.777 temperature=201.789 | | Etotal =-20757.418 grad(E)=22.872 E(BOND)=1915.308 E(ANGL)=1406.340 | | E(DIHE)=4120.107 E(IMPR)=349.515 E(VDW )=1329.032 E(ELEC)=-29990.331 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=104.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16295.651 E(kin)=4404.807 temperature=200.697 | | Etotal =-20700.459 grad(E)=22.974 E(BOND)=1884.424 E(ANGL)=1438.449 | | E(DIHE)=4121.043 E(IMPR)=350.519 E(VDW )=1260.286 E(ELEC)=-29866.979 | | E(HARM)=0.000 E(CDIH)=10.536 E(NCS )=0.000 E(NOE )=101.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.759 E(kin)=29.550 temperature=1.346 | | Etotal =40.539 grad(E)=0.142 E(BOND)=31.951 E(ANGL)=21.883 | | E(DIHE)=5.215 E(IMPR)=10.090 E(VDW )=31.254 E(ELEC)=51.920 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=6.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16139.866 E(kin)=4436.330 temperature=202.133 | | Etotal =-20576.196 grad(E)=23.164 E(BOND)=1902.370 E(ANGL)=1468.917 | | E(DIHE)=4118.229 E(IMPR)=361.817 E(VDW )=1212.063 E(ELEC)=-29747.687 | | E(HARM)=0.000 E(CDIH)=10.323 E(NCS )=0.000 E(NOE )=97.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=209.728 E(kin)=53.526 temperature=2.439 | | Etotal =167.504 grad(E)=0.306 E(BOND)=37.890 E(ANGL)=46.956 | | E(DIHE)=5.802 E(IMPR)=17.385 E(VDW )=65.102 E(ELEC)=154.407 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=7.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16352.171 E(kin)=4375.962 temperature=199.383 | | Etotal =-20728.133 grad(E)=23.017 E(BOND)=1910.468 E(ANGL)=1437.800 | | E(DIHE)=4107.809 E(IMPR)=354.815 E(VDW )=1304.704 E(ELEC)=-29956.502 | | E(HARM)=0.000 E(CDIH)=12.611 E(NCS )=0.000 E(NOE )=100.162 | | 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)=-16380.724 E(kin)=4391.835 temperature=200.106 | | Etotal =-20772.558 grad(E)=22.875 E(BOND)=1875.109 E(ANGL)=1413.548 | | E(DIHE)=4118.265 E(IMPR)=349.629 E(VDW )=1290.235 E(ELEC)=-29928.195 | | E(HARM)=0.000 E(CDIH)=9.681 E(NCS )=0.000 E(NOE )=99.170 | | 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)=22.160 E(kin)=31.114 temperature=1.418 | | Etotal =33.853 grad(E)=0.156 E(BOND)=32.527 E(ANGL)=18.153 | | E(DIHE)=7.726 E(IMPR)=13.248 E(VDW )=31.008 E(ELEC)=48.715 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=8.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16220.152 E(kin)=4421.498 temperature=201.458 | | Etotal =-20641.650 grad(E)=23.068 E(BOND)=1893.283 E(ANGL)=1450.461 | | E(DIHE)=4118.241 E(IMPR)=357.754 E(VDW )=1238.120 E(ELEC)=-29807.857 | | E(HARM)=0.000 E(CDIH)=10.109 E(NCS )=0.000 E(NOE )=98.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.862 E(kin)=51.698 temperature=2.356 | | Etotal =166.300 grad(E)=0.299 E(BOND)=38.405 E(ANGL)=47.550 | | E(DIHE)=6.507 E(IMPR)=17.117 E(VDW )=67.112 E(ELEC)=154.681 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=7.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1014923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16361.776 E(kin)=4366.670 temperature=198.960 | | Etotal =-20728.446 grad(E)=22.948 E(BOND)=1925.079 E(ANGL)=1439.260 | | E(DIHE)=4117.703 E(IMPR)=363.936 E(VDW )=1263.368 E(ELEC)=-29949.302 | | E(HARM)=0.000 E(CDIH)=11.421 E(NCS )=0.000 E(NOE )=100.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16338.185 E(kin)=4390.231 temperature=200.033 | | Etotal =-20728.417 grad(E)=22.919 E(BOND)=1884.084 E(ANGL)=1445.173 | | E(DIHE)=4111.495 E(IMPR)=346.153 E(VDW )=1296.507 E(ELEC)=-29921.972 | | E(HARM)=0.000 E(CDIH)=10.216 E(NCS )=0.000 E(NOE )=99.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.824 E(kin)=29.186 temperature=1.330 | | Etotal =33.046 grad(E)=0.156 E(BOND)=29.732 E(ANGL)=20.107 | | E(DIHE)=4.988 E(IMPR)=9.320 E(VDW )=19.327 E(ELEC)=24.965 | | E(HARM)=0.000 E(CDIH)=2.073 E(NCS )=0.000 E(NOE )=7.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16249.660 E(kin)=4413.681 temperature=201.102 | | Etotal =-20663.342 grad(E)=23.031 E(BOND)=1890.983 E(ANGL)=1449.139 | | E(DIHE)=4116.554 E(IMPR)=354.854 E(VDW )=1252.717 E(ELEC)=-29836.386 | | E(HARM)=0.000 E(CDIH)=10.136 E(NCS )=0.000 E(NOE )=98.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=185.702 E(kin)=48.998 temperature=2.232 | | Etotal =149.754 grad(E)=0.278 E(BOND)=36.648 E(ANGL)=42.451 | | E(DIHE)=6.820 E(IMPR)=16.331 E(VDW )=64.114 E(ELEC)=143.325 | | E(HARM)=0.000 E(CDIH)=2.430 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : 0.03053 -0.01085 -0.04066 ang. mom. [amu A/ps] :-219689.32016 49371.07455 265335.07353 kin. ener. [Kcal/mol] : 1.18914 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-16857.329 E(kin)=3836.796 temperature=174.817 | | Etotal =-20694.124 grad(E)=23.036 E(BOND)=1894.427 E(ANGL)=1493.193 | | E(DIHE)=4117.703 E(IMPR)=374.976 E(VDW )=1263.368 E(ELEC)=-29949.302 | | E(HARM)=0.000 E(CDIH)=11.421 E(NCS )=0.000 E(NOE )=100.089 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1017572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17508.738 E(kin)=3901.730 temperature=177.775 | | Etotal =-21410.468 grad(E)=21.352 E(BOND)=1810.924 E(ANGL)=1267.327 | | E(DIHE)=4109.451 E(IMPR)=316.793 E(VDW )=1335.326 E(ELEC)=-30351.656 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=93.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17248.980 E(kin)=3920.707 temperature=178.640 | | Etotal =-21169.688 grad(E)=21.885 E(BOND)=1787.702 E(ANGL)=1343.052 | | E(DIHE)=4105.819 E(IMPR)=332.520 E(VDW )=1272.003 E(ELEC)=-30113.405 | | E(HARM)=0.000 E(CDIH)=9.549 E(NCS )=0.000 E(NOE )=93.073 | | 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 50 steps ----------------------- | E(kin)+E(total)=196.457 E(kin)=41.533 temperature=1.892 | | Etotal =170.421 grad(E)=0.329 E(BOND)=37.898 E(ANGL)=39.543 | | E(DIHE)=6.395 E(IMPR)=10.643 E(VDW )=40.463 E(ELEC)=145.195 | | E(HARM)=0.000 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=4.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1018534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17612.979 E(kin)=3849.896 temperature=175.414 | | Etotal =-21462.875 grad(E)=21.299 E(BOND)=1782.271 E(ANGL)=1294.018 | | E(DIHE)=4131.330 E(IMPR)=320.005 E(VDW )=1403.879 E(ELEC)=-30499.009 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=96.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17589.900 E(kin)=3852.384 temperature=175.527 | | Etotal =-21442.285 grad(E)=21.427 E(BOND)=1760.519 E(ANGL)=1291.445 | | E(DIHE)=4118.017 E(IMPR)=315.114 E(VDW )=1397.226 E(ELEC)=-30428.586 | | E(HARM)=0.000 E(CDIH)=8.813 E(NCS )=0.000 E(NOE )=95.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.309 E(kin)=27.378 temperature=1.247 | | Etotal =32.723 grad(E)=0.196 E(BOND)=39.622 E(ANGL)=16.729 | | E(DIHE)=11.827 E(IMPR)=9.194 E(VDW )=24.156 E(ELEC)=51.317 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=4.525 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17419.440 E(kin)=3886.546 temperature=177.084 | | Etotal =-21305.986 grad(E)=21.656 E(BOND)=1774.110 E(ANGL)=1317.248 | | E(DIHE)=4111.918 E(IMPR)=323.817 E(VDW )=1334.614 E(ELEC)=-30270.995 | | E(HARM)=0.000 E(CDIH)=9.181 E(NCS )=0.000 E(NOE )=94.120 | | 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 100 steps ----------------------- | E(kin)+E(total)=221.008 E(kin)=49.033 temperature=2.234 | | Etotal =183.396 grad(E)=0.355 E(BOND)=41.083 E(ANGL)=39.845 | | E(DIHE)=11.295 E(IMPR)=13.215 E(VDW )=70.927 E(ELEC)=191.552 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=4.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17621.418 E(kin)=3847.022 temperature=175.283 | | Etotal =-21468.440 grad(E)=21.419 E(BOND)=1774.492 E(ANGL)=1306.001 | | E(DIHE)=4098.327 E(IMPR)=325.429 E(VDW )=1402.684 E(ELEC)=-30488.063 | | E(HARM)=0.000 E(CDIH)=13.806 E(NCS )=0.000 E(NOE )=98.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17626.595 E(kin)=3842.257 temperature=175.066 | | Etotal =-21468.852 grad(E)=21.360 E(BOND)=1755.615 E(ANGL)=1298.038 | | E(DIHE)=4115.256 E(IMPR)=316.763 E(VDW )=1379.582 E(ELEC)=-30443.032 | | E(HARM)=0.000 E(CDIH)=10.431 E(NCS )=0.000 E(NOE )=98.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.362 E(kin)=19.878 temperature=0.906 | | Etotal =20.351 grad(E)=0.138 E(BOND)=34.215 E(ANGL)=16.548 | | E(DIHE)=7.689 E(IMPR)=6.681 E(VDW )=15.918 E(ELEC)=31.250 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=6.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17488.492 E(kin)=3871.783 temperature=176.411 | | Etotal =-21360.275 grad(E)=21.558 E(BOND)=1767.945 E(ANGL)=1310.845 | | E(DIHE)=4113.031 E(IMPR)=321.466 E(VDW )=1349.603 E(ELEC)=-30328.341 | | E(HARM)=0.000 E(CDIH)=9.598 E(NCS )=0.000 E(NOE )=95.579 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.238 E(kin)=46.588 temperature=2.123 | | Etotal =168.687 grad(E)=0.331 E(BOND)=39.893 E(ANGL)=35.095 | | E(DIHE)=10.356 E(IMPR)=11.932 E(VDW )=62.350 E(ELEC)=177.099 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=5.651 | | 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 1023123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17655.602 E(kin)=3837.877 temperature=174.866 | | Etotal =-21493.480 grad(E)=21.424 E(BOND)=1797.265 E(ANGL)=1298.039 | | E(DIHE)=4120.238 E(IMPR)=327.778 E(VDW )=1405.412 E(ELEC)=-30537.732 | | E(HARM)=0.000 E(CDIH)=8.648 E(NCS )=0.000 E(NOE )=86.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17648.910 E(kin)=3845.079 temperature=175.194 | | Etotal =-21493.989 grad(E)=21.308 E(BOND)=1758.318 E(ANGL)=1301.216 | | E(DIHE)=4113.060 E(IMPR)=317.829 E(VDW )=1389.871 E(ELEC)=-30467.472 | | E(HARM)=0.000 E(CDIH)=8.605 E(NCS )=0.000 E(NOE )=84.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.674 E(kin)=18.351 temperature=0.836 | | Etotal =21.400 grad(E)=0.113 E(BOND)=30.213 E(ANGL)=21.256 | | E(DIHE)=9.631 E(IMPR)=6.872 E(VDW )=8.342 E(ELEC)=31.711 | | E(HARM)=0.000 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=5.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17528.596 E(kin)=3865.107 temperature=176.107 | | Etotal =-21393.703 grad(E)=21.495 E(BOND)=1765.538 E(ANGL)=1308.437 | | E(DIHE)=4113.038 E(IMPR)=320.557 E(VDW )=1359.670 E(ELEC)=-30363.124 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=92.830 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.993 E(kin)=42.962 temperature=1.957 | | Etotal =157.507 grad(E)=0.312 E(BOND)=37.936 E(ANGL)=32.467 | | E(DIHE)=10.179 E(IMPR)=11.003 E(VDW )=56.895 E(ELEC)=165.541 | | E(HARM)=0.000 E(CDIH)=1.944 E(NCS )=0.000 E(NOE )=7.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : 0.01047 0.02135 -0.03429 ang. mom. [amu A/ps] : -75434.30633 -62389.72627 27973.94777 kin. ener. [Kcal/mol] : 0.76622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-18155.817 E(kin)=3290.683 temperature=149.934 | | Etotal =-21446.500 grad(E)=21.577 E(BOND)=1781.013 E(ANGL)=1347.742 | | E(DIHE)=4120.238 E(IMPR)=341.308 E(VDW )=1405.412 E(ELEC)=-30537.732 | | E(HARM)=0.000 E(CDIH)=8.648 E(NCS )=0.000 E(NOE )=86.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18743.851 E(kin)=3353.145 temperature=152.780 | | Etotal =-22096.996 grad(E)=19.946 E(BOND)=1638.862 E(ANGL)=1190.414 | | E(DIHE)=4106.436 E(IMPR)=281.025 E(VDW )=1459.942 E(ELEC)=-30873.892 | | E(HARM)=0.000 E(CDIH)=11.140 E(NCS )=0.000 E(NOE )=89.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18519.533 E(kin)=3364.358 temperature=153.291 | | Etotal =-21883.891 grad(E)=20.362 E(BOND)=1650.828 E(ANGL)=1213.555 | | E(DIHE)=4108.505 E(IMPR)=295.901 E(VDW )=1417.925 E(ELEC)=-30671.986 | | E(HARM)=0.000 E(CDIH)=8.724 E(NCS )=0.000 E(NOE )=92.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.271 E(kin)=41.982 temperature=1.913 | | Etotal =151.005 grad(E)=0.320 E(BOND)=42.381 E(ANGL)=40.599 | | E(DIHE)=10.353 E(IMPR)=9.604 E(VDW )=25.579 E(ELEC)=111.052 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=5.416 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1023912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18843.457 E(kin)=3299.427 temperature=150.332 | | Etotal =-22142.884 grad(E)=19.894 E(BOND)=1690.212 E(ANGL)=1144.430 | | E(DIHE)=4115.850 E(IMPR)=299.849 E(VDW )=1510.788 E(ELEC)=-31005.624 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=94.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18824.043 E(kin)=3303.018 temperature=150.496 | | Etotal =-22127.061 grad(E)=19.968 E(BOND)=1621.765 E(ANGL)=1169.514 | | E(DIHE)=4112.501 E(IMPR)=286.789 E(VDW )=1483.755 E(ELEC)=-30902.430 | | E(HARM)=0.000 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=92.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.003 E(kin)=28.381 temperature=1.293 | | Etotal =26.473 grad(E)=0.165 E(BOND)=34.751 E(ANGL)=18.411 | | E(DIHE)=4.062 E(IMPR)=7.150 E(VDW )=23.432 E(ELEC)=48.330 | | E(HARM)=0.000 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=6.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18671.788 E(kin)=3333.688 temperature=151.894 | | Etotal =-22005.476 grad(E)=20.165 E(BOND)=1636.296 E(ANGL)=1191.534 | | E(DIHE)=4110.503 E(IMPR)=291.345 E(VDW )=1450.840 E(ELEC)=-30787.208 | | E(HARM)=0.000 E(CDIH)=8.873 E(NCS )=0.000 E(NOE )=92.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.945 E(kin)=47.166 temperature=2.149 | | Etotal =162.894 grad(E)=0.322 E(BOND)=41.389 E(ANGL)=38.452 | | E(DIHE)=8.114 E(IMPR)=9.615 E(VDW )=41.049 E(ELEC)=143.563 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=5.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18966.494 E(kin)=3318.301 temperature=151.192 | | Etotal =-22284.795 grad(E)=19.565 E(BOND)=1601.039 E(ANGL)=1112.808 | | E(DIHE)=4122.642 E(IMPR)=285.134 E(VDW )=1461.340 E(ELEC)=-30969.773 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=93.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18903.054 E(kin)=3307.356 temperature=150.694 | | Etotal =-22210.410 grad(E)=19.857 E(BOND)=1609.421 E(ANGL)=1162.250 | | E(DIHE)=4109.138 E(IMPR)=281.358 E(VDW )=1474.929 E(ELEC)=-30948.251 | | E(HARM)=0.000 E(CDIH)=8.066 E(NCS )=0.000 E(NOE )=92.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.354 E(kin)=26.635 temperature=1.214 | | Etotal =41.011 grad(E)=0.188 E(BOND)=30.706 E(ANGL)=17.225 | | E(DIHE)=8.433 E(IMPR)=6.957 E(VDW )=12.110 E(ELEC)=33.292 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=4.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18748.877 E(kin)=3324.911 temperature=151.494 | | Etotal =-22073.788 grad(E)=20.062 E(BOND)=1627.338 E(ANGL)=1181.773 | | E(DIHE)=4110.048 E(IMPR)=288.016 E(VDW )=1458.870 E(ELEC)=-30840.889 | | E(HARM)=0.000 E(CDIH)=8.604 E(NCS )=0.000 E(NOE )=92.453 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.846 E(kin)=43.286 temperature=1.972 | | Etotal =166.082 grad(E)=0.319 E(BOND)=40.210 E(ANGL)=35.709 | | E(DIHE)=8.247 E(IMPR)=9.996 E(VDW )=36.072 E(ELEC)=140.972 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=5.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1025461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18927.558 E(kin)=3255.759 temperature=148.343 | | Etotal =-22183.318 grad(E)=19.965 E(BOND)=1655.677 E(ANGL)=1145.327 | | E(DIHE)=4099.320 E(IMPR)=285.906 E(VDW )=1491.903 E(ELEC)=-30964.654 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=96.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18934.861 E(kin)=3286.486 temperature=149.743 | | Etotal =-22221.347 grad(E)=19.788 E(BOND)=1602.258 E(ANGL)=1155.944 | | E(DIHE)=4105.195 E(IMPR)=286.560 E(VDW )=1452.445 E(ELEC)=-30925.204 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=92.891 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.699 E(kin)=24.720 temperature=1.126 | | Etotal =26.788 grad(E)=0.152 E(BOND)=34.184 E(ANGL)=17.715 | | E(DIHE)=7.122 E(IMPR)=8.221 E(VDW )=15.632 E(ELEC)=32.478 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=3.682 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18795.373 E(kin)=3315.305 temperature=151.056 | | Etotal =-22110.678 grad(E)=19.994 E(BOND)=1621.068 E(ANGL)=1175.316 | | E(DIHE)=4108.835 E(IMPR)=287.652 E(VDW )=1457.264 E(ELEC)=-30861.968 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=92.563 | | 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)=187.965 E(kin)=42.835 temperature=1.952 | | Etotal =157.954 grad(E)=0.311 E(BOND)=40.283 E(ANGL)=34.057 | | E(DIHE)=8.253 E(IMPR)=9.604 E(VDW )=32.322 E(ELEC)=128.458 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=5.011 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.01476 -0.02100 -0.01182 ang. mom. [amu A/ps] : 66465.46618 207323.59003 -36395.45981 kin. ener. [Kcal/mol] : 0.35136 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-19371.722 E(kin)=2758.305 temperature=125.677 | | Etotal =-22130.027 grad(E)=20.165 E(BOND)=1655.677 E(ANGL)=1190.645 | | E(DIHE)=4099.320 E(IMPR)=293.878 E(VDW )=1491.903 E(ELEC)=-30964.654 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=96.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19992.982 E(kin)=2792.857 temperature=127.252 | | Etotal =-22785.838 grad(E)=18.446 E(BOND)=1512.226 E(ANGL)=1010.704 | | E(DIHE)=4122.472 E(IMPR)=260.234 E(VDW )=1523.797 E(ELEC)=-31323.651 | | E(HARM)=0.000 E(CDIH)=7.869 E(NCS )=0.000 E(NOE )=100.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19761.835 E(kin)=2819.557 temperature=128.468 | | Etotal =-22581.392 grad(E)=18.829 E(BOND)=1509.472 E(ANGL)=1084.631 | | E(DIHE)=4109.911 E(IMPR)=263.996 E(VDW )=1484.470 E(ELEC)=-31132.531 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=90.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.046 E(kin)=42.737 temperature=1.947 | | Etotal =147.998 grad(E)=0.369 E(BOND)=41.430 E(ANGL)=40.594 | | E(DIHE)=9.534 E(IMPR)=10.520 E(VDW )=39.435 E(ELEC)=115.355 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=3.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20078.713 E(kin)=2738.121 temperature=124.758 | | Etotal =-22816.834 grad(E)=18.276 E(BOND)=1547.512 E(ANGL)=1005.894 | | E(DIHE)=4111.608 E(IMPR)=258.739 E(VDW )=1581.864 E(ELEC)=-31421.809 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=90.576 | | 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)=-20065.652 E(kin)=2752.055 temperature=125.392 | | Etotal =-22817.707 grad(E)=18.339 E(BOND)=1482.465 E(ANGL)=1034.620 | | E(DIHE)=4110.310 E(IMPR)=254.329 E(VDW )=1584.489 E(ELEC)=-31384.675 | | E(HARM)=0.000 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=92.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.760 E(kin)=23.262 temperature=1.060 | | Etotal =25.324 grad(E)=0.186 E(BOND)=35.578 E(ANGL)=18.375 | | E(DIHE)=3.980 E(IMPR)=5.211 E(VDW )=22.755 E(ELEC)=38.129 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=6.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19913.743 E(kin)=2785.806 temperature=126.930 | | Etotal =-22699.549 grad(E)=18.584 E(BOND)=1495.968 E(ANGL)=1059.626 | | E(DIHE)=4110.111 E(IMPR)=259.163 E(VDW )=1534.480 E(ELEC)=-31258.603 | | E(HARM)=0.000 E(CDIH)=7.796 E(NCS )=0.000 E(NOE )=91.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.975 E(kin)=48.197 temperature=2.196 | | Etotal =158.851 grad(E)=0.381 E(BOND)=40.908 E(ANGL)=40.225 | | E(DIHE)=7.308 E(IMPR)=9.606 E(VDW )=59.476 E(ELEC)=152.560 | | E(HARM)=0.000 E(CDIH)=1.631 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 1026744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20072.103 E(kin)=2776.974 temperature=126.528 | | Etotal =-22849.077 grad(E)=18.193 E(BOND)=1480.169 E(ANGL)=1066.597 | | E(DIHE)=4091.282 E(IMPR)=264.725 E(VDW )=1555.762 E(ELEC)=-31398.915 | | E(HARM)=0.000 E(CDIH)=7.112 E(NCS )=0.000 E(NOE )=84.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20072.349 E(kin)=2743.751 temperature=125.014 | | Etotal =-22816.100 grad(E)=18.331 E(BOND)=1475.084 E(ANGL)=1046.443 | | E(DIHE)=4109.510 E(IMPR)=256.103 E(VDW )=1576.569 E(ELEC)=-31374.036 | | E(HARM)=0.000 E(CDIH)=7.565 E(NCS )=0.000 E(NOE )=86.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.803 E(kin)=17.471 temperature=0.796 | | Etotal =17.717 grad(E)=0.110 E(BOND)=31.146 E(ANGL)=17.222 | | E(DIHE)=5.232 E(IMPR)=10.512 E(VDW )=11.139 E(ELEC)=28.833 | | E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=5.786 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19966.612 E(kin)=2771.788 temperature=126.292 | | Etotal =-22738.400 grad(E)=18.500 E(BOND)=1489.007 E(ANGL)=1055.231 | | E(DIHE)=4109.911 E(IMPR)=258.143 E(VDW )=1548.509 E(ELEC)=-31297.081 | | E(HARM)=0.000 E(CDIH)=7.719 E(NCS )=0.000 E(NOE )=90.161 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.885 E(kin)=45.204 temperature=2.060 | | Etotal =141.229 grad(E)=0.339 E(BOND)=39.190 E(ANGL)=34.874 | | E(DIHE)=6.694 E(IMPR)=10.021 E(VDW )=52.852 E(ELEC)=136.947 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=6.183 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1027419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027692 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20097.504 E(kin)=2758.758 temperature=125.698 | | Etotal =-22856.262 grad(E)=18.166 E(BOND)=1513.035 E(ANGL)=1070.936 | | E(DIHE)=4109.093 E(IMPR)=258.732 E(VDW )=1542.423 E(ELEC)=-31455.619 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=96.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20080.103 E(kin)=2746.088 temperature=125.121 | | Etotal =-22826.191 grad(E)=18.309 E(BOND)=1479.628 E(ANGL)=1051.044 | | E(DIHE)=4101.516 E(IMPR)=262.312 E(VDW )=1532.969 E(ELEC)=-31349.149 | | E(HARM)=0.000 E(CDIH)=6.074 E(NCS )=0.000 E(NOE )=89.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.709 E(kin)=14.658 temperature=0.668 | | Etotal =19.800 grad(E)=0.082 E(BOND)=28.976 E(ANGL)=17.989 | | E(DIHE)=5.494 E(IMPR)=10.554 E(VDW )=16.767 E(ELEC)=40.992 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=4.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19994.985 E(kin)=2765.363 temperature=125.999 | | Etotal =-22760.348 grad(E)=18.452 E(BOND)=1486.662 E(ANGL)=1054.185 | | E(DIHE)=4107.812 E(IMPR)=259.185 E(VDW )=1544.624 E(ELEC)=-31310.098 | | E(HARM)=0.000 E(CDIH)=7.308 E(NCS )=0.000 E(NOE )=89.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.671 E(kin)=41.353 temperature=1.884 | | Etotal =128.462 grad(E)=0.308 E(BOND)=37.126 E(ANGL)=31.565 | | E(DIHE)=7.374 E(IMPR)=10.316 E(VDW )=47.016 E(ELEC)=122.451 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.00896 0.00927 0.00574 ang. mom. [amu A/ps] : 177768.06897 -71510.43304 77619.09849 kin. ener. [Kcal/mol] : 0.08759 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-20631.690 E(kin)=2185.953 temperature=99.599 | | Etotal =-22817.643 grad(E)=18.306 E(BOND)=1513.035 E(ANGL)=1109.555 | | E(DIHE)=4109.093 E(IMPR)=258.732 E(VDW )=1542.423 E(ELEC)=-31455.619 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=96.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21195.904 E(kin)=2239.428 temperature=102.036 | | Etotal =-23435.332 grad(E)=16.475 E(BOND)=1342.946 E(ANGL)=924.280 | | E(DIHE)=4104.523 E(IMPR)=226.909 E(VDW )=1488.608 E(ELEC)=-31621.617 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=91.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21005.436 E(kin)=2263.698 temperature=103.141 | | Etotal =-23269.134 grad(E)=16.922 E(BOND)=1349.496 E(ANGL)=957.185 | | E(DIHE)=4109.389 E(IMPR)=234.296 E(VDW )=1464.763 E(ELEC)=-31478.923 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=88.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.965 E(kin)=45.525 temperature=2.074 | | Etotal =139.445 grad(E)=0.345 E(BOND)=39.316 E(ANGL)=40.907 | | E(DIHE)=4.032 E(IMPR)=8.256 E(VDW )=29.633 E(ELEC)=74.553 | | E(HARM)=0.000 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=3.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21278.934 E(kin)=2192.421 temperature=99.894 | | Etotal =-23471.354 grad(E)=16.505 E(BOND)=1387.711 E(ANGL)=894.218 | | E(DIHE)=4104.163 E(IMPR)=227.248 E(VDW )=1606.561 E(ELEC)=-31786.066 | | E(HARM)=0.000 E(CDIH)=7.146 E(NCS )=0.000 E(NOE )=87.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21237.163 E(kin)=2204.009 temperature=100.422 | | Etotal =-23441.171 grad(E)=16.539 E(BOND)=1328.658 E(ANGL)=916.870 | | E(DIHE)=4109.680 E(IMPR)=225.640 E(VDW )=1556.781 E(ELEC)=-31670.701 | | E(HARM)=0.000 E(CDIH)=6.770 E(NCS )=0.000 E(NOE )=85.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.689 E(kin)=15.425 temperature=0.703 | | Etotal =25.997 grad(E)=0.109 E(BOND)=37.609 E(ANGL)=12.958 | | E(DIHE)=4.135 E(IMPR)=5.999 E(VDW )=36.457 E(ELEC)=66.641 | | E(HARM)=0.000 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=3.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21121.299 E(kin)=2233.853 temperature=101.782 | | Etotal =-23355.153 grad(E)=16.731 E(BOND)=1339.077 E(ANGL)=937.027 | | E(DIHE)=4109.535 E(IMPR)=229.968 E(VDW )=1510.772 E(ELEC)=-31574.812 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=86.896 | | 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 100 steps ----------------------- | E(kin)+E(total)=170.646 E(kin)=45.232 temperature=2.061 | | Etotal =132.135 grad(E)=0.320 E(BOND)=39.858 E(ANGL)=36.428 | | E(DIHE)=4.086 E(IMPR)=8.415 E(VDW )=56.749 E(ELEC)=119.140 | | E(HARM)=0.000 E(CDIH)=1.134 E(NCS )=0.000 E(NOE )=4.089 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1030448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031217 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21308.330 E(kin)=2239.462 temperature=102.037 | | Etotal =-23547.792 grad(E)=16.132 E(BOND)=1328.173 E(ANGL)=867.370 | | E(DIHE)=4121.285 E(IMPR)=222.625 E(VDW )=1663.623 E(ELEC)=-31845.580 | | E(HARM)=0.000 E(CDIH)=6.453 E(NCS )=0.000 E(NOE )=88.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21297.391 E(kin)=2199.268 temperature=100.206 | | Etotal =-23496.659 grad(E)=16.420 E(BOND)=1330.546 E(ANGL)=900.616 | | E(DIHE)=4109.884 E(IMPR)=226.041 E(VDW )=1655.839 E(ELEC)=-31817.611 | | E(HARM)=0.000 E(CDIH)=6.798 E(NCS )=0.000 E(NOE )=91.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.224 E(kin)=15.927 temperature=0.726 | | Etotal =18.218 grad(E)=0.107 E(BOND)=34.937 E(ANGL)=15.901 | | E(DIHE)=3.856 E(IMPR)=4.975 E(VDW )=20.799 E(ELEC)=41.367 | | E(HARM)=0.000 E(CDIH)=0.827 E(NCS )=0.000 E(NOE )=3.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21179.997 E(kin)=2222.325 temperature=101.256 | | Etotal =-23402.321 grad(E)=16.627 E(BOND)=1336.233 E(ANGL)=924.890 | | E(DIHE)=4109.651 E(IMPR)=228.659 E(VDW )=1559.128 E(ELEC)=-31655.745 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=88.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.315 E(kin)=41.404 temperature=1.887 | | Etotal =127.280 grad(E)=0.306 E(BOND)=38.499 E(ANGL)=35.546 | | E(DIHE)=4.014 E(IMPR)=7.674 E(VDW )=83.473 E(ELEC)=152.097 | | E(HARM)=0.000 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=4.448 | | 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 1032267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21282.593 E(kin)=2203.981 temperature=100.420 | | Etotal =-23486.574 grad(E)=16.443 E(BOND)=1351.966 E(ANGL)=901.785 | | E(DIHE)=4110.606 E(IMPR)=215.673 E(VDW )=1627.595 E(ELEC)=-31796.781 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=96.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21296.967 E(kin)=2191.053 temperature=99.831 | | Etotal =-23488.019 grad(E)=16.415 E(BOND)=1328.020 E(ANGL)=908.967 | | E(DIHE)=4112.293 E(IMPR)=220.169 E(VDW )=1638.630 E(ELEC)=-31788.624 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=86.076 | | 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)=8.477 E(kin)=13.456 temperature=0.613 | | Etotal =14.095 grad(E)=0.089 E(BOND)=34.427 E(ANGL)=14.279 | | E(DIHE)=7.535 E(IMPR)=5.746 E(VDW )=20.328 E(ELEC)=37.419 | | E(HARM)=0.000 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=4.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21209.239 E(kin)=2214.507 temperature=100.900 | | Etotal =-23423.746 grad(E)=16.574 E(BOND)=1334.180 E(ANGL)=920.910 | | E(DIHE)=4110.312 E(IMPR)=226.536 E(VDW )=1579.003 E(ELEC)=-31688.965 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=87.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.476 E(kin)=38.915 temperature=1.773 | | Etotal =116.519 grad(E)=0.284 E(BOND)=37.690 E(ANGL)=32.345 | | E(DIHE)=5.253 E(IMPR)=8.120 E(VDW )=80.711 E(ELEC)=144.951 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=4.522 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : -0.00013 -0.00545 -0.01600 ang. mom. [amu A/ps] : -36944.60750 -63347.48057 18127.63908 kin. ener. [Kcal/mol] : 0.12573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-21845.606 E(kin)=1640.969 temperature=74.768 | | Etotal =-23486.574 grad(E)=16.443 E(BOND)=1351.966 E(ANGL)=901.785 | | E(DIHE)=4110.606 E(IMPR)=215.673 E(VDW )=1627.595 E(ELEC)=-31796.781 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=96.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22415.999 E(kin)=1680.969 temperature=76.590 | | Etotal =-24096.968 grad(E)=14.254 E(BOND)=1203.794 E(ANGL)=768.093 | | E(DIHE)=4092.394 E(IMPR)=189.499 E(VDW )=1626.570 E(ELEC)=-32063.256 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=80.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22207.625 E(kin)=1715.851 temperature=78.180 | | Etotal =-23923.476 grad(E)=14.696 E(BOND)=1220.792 E(ANGL)=799.568 | | E(DIHE)=4102.023 E(IMPR)=196.467 E(VDW )=1582.346 E(ELEC)=-31912.387 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=82.165 | | 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 50 steps ----------------------- | E(kin)+E(total)=170.543 E(kin)=40.767 temperature=1.857 | | Etotal =140.099 grad(E)=0.460 E(BOND)=39.198 E(ANGL)=32.098 | | E(DIHE)=4.401 E(IMPR)=5.291 E(VDW )=21.029 E(ELEC)=89.170 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=4.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22467.428 E(kin)=1645.129 temperature=74.957 | | Etotal =-24112.557 grad(E)=14.155 E(BOND)=1255.602 E(ANGL)=761.116 | | E(DIHE)=4096.227 E(IMPR)=187.145 E(VDW )=1760.184 E(ELEC)=-32263.550 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=82.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22445.941 E(kin)=1651.387 temperature=75.242 | | Etotal =-24097.328 grad(E)=14.225 E(BOND)=1202.199 E(ANGL)=773.304 | | E(DIHE)=4097.501 E(IMPR)=189.075 E(VDW )=1701.500 E(ELEC)=-32149.571 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=82.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.960 E(kin)=15.236 temperature=0.694 | | Etotal =19.995 grad(E)=0.205 E(BOND)=29.239 E(ANGL)=12.559 | | E(DIHE)=3.512 E(IMPR)=3.491 E(VDW )=51.896 E(ELEC)=71.033 | | E(HARM)=0.000 E(CDIH)=1.369 E(NCS )=0.000 E(NOE )=2.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22326.783 E(kin)=1683.619 temperature=76.711 | | Etotal =-24010.402 grad(E)=14.460 E(BOND)=1211.496 E(ANGL)=786.436 | | E(DIHE)=4099.762 E(IMPR)=192.771 E(VDW )=1641.923 E(ELEC)=-32030.979 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=82.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.780 E(kin)=44.564 temperature=2.030 | | Etotal =132.552 grad(E)=0.427 E(BOND)=35.807 E(ANGL)=27.685 | | E(DIHE)=4.579 E(IMPR)=5.810 E(VDW )=71.534 E(ELEC)=143.397 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=3.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22508.289 E(kin)=1662.111 temperature=75.731 | | Etotal =-24170.400 grad(E)=13.908 E(BOND)=1216.267 E(ANGL)=763.658 | | E(DIHE)=4103.814 E(IMPR)=181.601 E(VDW )=1643.669 E(ELEC)=-32173.630 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=87.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22492.689 E(kin)=1651.153 temperature=75.232 | | Etotal =-24143.842 grad(E)=14.131 E(BOND)=1196.417 E(ANGL)=769.301 | | E(DIHE)=4100.606 E(IMPR)=190.842 E(VDW )=1724.748 E(ELEC)=-32213.431 | | E(HARM)=0.000 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=81.821 | | 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)=17.291 E(kin)=11.831 temperature=0.539 | | Etotal =19.564 grad(E)=0.138 E(BOND)=29.153 E(ANGL)=12.147 | | E(DIHE)=5.616 E(IMPR)=5.254 E(VDW )=46.321 E(ELEC)=47.669 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=3.447 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22382.085 E(kin)=1672.797 temperature=76.218 | | Etotal =-24054.882 grad(E)=14.351 E(BOND)=1206.470 E(ANGL)=780.724 | | E(DIHE)=4100.043 E(IMPR)=192.128 E(VDW )=1669.532 E(ELEC)=-32091.796 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=82.220 | | 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 150 steps ----------------------- | E(kin)+E(total)=159.477 E(kin)=40.060 temperature=1.825 | | Etotal =125.689 grad(E)=0.390 E(BOND)=34.476 E(ANGL)=25.008 | | E(DIHE)=4.965 E(IMPR)=5.704 E(VDW )=75.174 E(ELEC)=147.863 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=3.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1036470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22476.736 E(kin)=1635.239 temperature=74.507 | | Etotal =-24111.975 grad(E)=14.115 E(BOND)=1227.428 E(ANGL)=799.322 | | E(DIHE)=4111.483 E(IMPR)=190.934 E(VDW )=1692.703 E(ELEC)=-32225.148 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=84.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22488.746 E(kin)=1641.668 temperature=74.800 | | Etotal =-24130.413 grad(E)=14.127 E(BOND)=1191.022 E(ANGL)=773.443 | | E(DIHE)=4109.087 E(IMPR)=192.363 E(VDW )=1665.153 E(ELEC)=-32151.358 | | E(HARM)=0.000 E(CDIH)=5.969 E(NCS )=0.000 E(NOE )=83.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.585 E(kin)=8.550 temperature=0.390 | | Etotal =10.397 grad(E)=0.077 E(BOND)=26.701 E(ANGL)=12.753 | | E(DIHE)=5.200 E(IMPR)=4.978 E(VDW )=15.014 E(ELEC)=30.042 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=2.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22408.750 E(kin)=1665.015 temperature=75.863 | | Etotal =-24073.765 grad(E)=14.295 E(BOND)=1202.608 E(ANGL)=778.904 | | E(DIHE)=4102.304 E(IMPR)=192.187 E(VDW )=1668.437 E(ELEC)=-32106.687 | | E(HARM)=0.000 E(CDIH)=5.841 E(NCS )=0.000 E(NOE )=82.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.692 E(kin)=37.465 temperature=1.707 | | Etotal =113.776 grad(E)=0.353 E(BOND)=33.383 E(ANGL)=22.796 | | E(DIHE)=6.371 E(IMPR)=5.532 E(VDW )=65.561 E(ELEC)=131.485 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=3.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : 0.01612 -0.00159 -0.00800 ang. mom. [amu A/ps] : -12520.79851 50502.88765 -55803.06575 kin. ener. [Kcal/mol] : 0.14362 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-23008.844 E(kin)=1103.130 temperature=50.262 | | Etotal =-24111.975 grad(E)=14.115 E(BOND)=1227.428 E(ANGL)=799.322 | | E(DIHE)=4111.483 E(IMPR)=190.934 E(VDW )=1692.703 E(ELEC)=-32225.148 | | E(HARM)=0.000 E(CDIH)=6.666 E(NCS )=0.000 E(NOE )=84.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1037416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23605.939 E(kin)=1120.138 temperature=51.037 | | Etotal =-24726.077 grad(E)=11.512 E(BOND)=1077.308 E(ANGL)=651.803 | | E(DIHE)=4097.574 E(IMPR)=160.805 E(VDW )=1698.566 E(ELEC)=-32498.950 | | E(HARM)=0.000 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=80.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23393.698 E(kin)=1169.833 temperature=53.301 | | Etotal =-24563.530 grad(E)=12.040 E(BOND)=1079.130 E(ANGL)=678.545 | | E(DIHE)=4103.103 E(IMPR)=168.391 E(VDW )=1647.811 E(ELEC)=-32326.182 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=80.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.221 E(kin)=43.192 temperature=1.968 | | Etotal =148.976 grad(E)=0.527 E(BOND)=35.165 E(ANGL)=34.148 | | E(DIHE)=4.059 E(IMPR)=5.247 E(VDW )=28.017 E(ELEC)=93.737 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=1.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1038163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23679.107 E(kin)=1106.224 temperature=50.403 | | Etotal =-24785.332 grad(E)=11.190 E(BOND)=1098.274 E(ANGL)=621.735 | | E(DIHE)=4096.576 E(IMPR)=152.547 E(VDW )=1812.717 E(ELEC)=-32657.177 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=84.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23649.813 E(kin)=1105.704 temperature=50.379 | | Etotal =-24755.517 grad(E)=11.420 E(BOND)=1060.007 E(ANGL)=635.924 | | E(DIHE)=4097.402 E(IMPR)=157.828 E(VDW )=1787.614 E(ELEC)=-32578.406 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=78.851 | | 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)=20.025 E(kin)=13.397 temperature=0.610 | | Etotal =21.885 grad(E)=0.201 E(BOND)=25.448 E(ANGL)=12.293 | | E(DIHE)=3.409 E(IMPR)=2.940 E(VDW )=40.692 E(ELEC)=58.136 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=3.288 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-23521.755 E(kin)=1137.768 temperature=51.840 | | Etotal =-24659.524 grad(E)=11.730 E(BOND)=1069.569 E(ANGL)=657.234 | | E(DIHE)=4100.253 E(IMPR)=163.109 E(VDW )=1717.712 E(ELEC)=-32452.294 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=79.824 | | 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 100 steps ----------------------- | E(kin)+E(total)=182.714 E(kin)=45.284 temperature=2.063 | | Etotal =143.357 grad(E)=0.505 E(BOND)=32.148 E(ANGL)=33.358 | | E(DIHE)=4.709 E(IMPR)=6.781 E(VDW )=78.145 E(ELEC)=148.282 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=2.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1038611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23673.718 E(kin)=1112.471 temperature=50.688 | | Etotal =-24786.189 grad(E)=11.132 E(BOND)=1075.446 E(ANGL)=620.259 | | E(DIHE)=4094.182 E(IMPR)=161.608 E(VDW )=1835.366 E(ELEC)=-32657.471 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=78.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23681.297 E(kin)=1096.851 temperature=49.976 | | Etotal =-24778.148 grad(E)=11.338 E(BOND)=1057.540 E(ANGL)=634.571 | | E(DIHE)=4097.359 E(IMPR)=157.758 E(VDW )=1837.178 E(ELEC)=-32645.344 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=77.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.553 E(kin)=10.926 temperature=0.498 | | Etotal =11.606 grad(E)=0.164 E(BOND)=25.539 E(ANGL)=9.556 | | E(DIHE)=2.277 E(IMPR)=3.625 E(VDW )=13.060 E(ELEC)=25.112 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=4.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23574.936 E(kin)=1124.129 temperature=51.219 | | Etotal =-24699.065 grad(E)=11.599 E(BOND)=1065.559 E(ANGL)=649.680 | | E(DIHE)=4099.288 E(IMPR)=161.326 E(VDW )=1757.534 E(ELEC)=-32516.644 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=79.151 | | 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)=167.083 E(kin)=42.177 temperature=1.922 | | Etotal =129.895 grad(E)=0.462 E(BOND)=30.636 E(ANGL)=29.773 | | E(DIHE)=4.286 E(IMPR)=6.434 E(VDW )=85.437 E(ELEC)=152.152 | | E(HARM)=0.000 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=3.353 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1040641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23648.370 E(kin)=1081.556 temperature=49.279 | | Etotal =-24729.926 grad(E)=11.481 E(BOND)=1079.355 E(ANGL)=647.402 | | E(DIHE)=4095.022 E(IMPR)=160.632 E(VDW )=1800.278 E(ELEC)=-32595.321 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=78.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23668.196 E(kin)=1093.814 temperature=49.838 | | Etotal =-24762.010 grad(E)=11.371 E(BOND)=1056.253 E(ANGL)=639.667 | | E(DIHE)=4099.572 E(IMPR)=154.825 E(VDW )=1801.761 E(ELEC)=-32596.388 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=77.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.206 E(kin)=9.046 temperature=0.412 | | Etotal =13.464 grad(E)=0.098 E(BOND)=23.980 E(ANGL)=10.381 | | E(DIHE)=2.875 E(IMPR)=7.805 E(VDW )=22.602 E(ELEC)=35.144 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=3.679 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-23598.251 E(kin)=1116.550 temperature=50.874 | | Etotal =-24714.801 grad(E)=11.542 E(BOND)=1063.232 E(ANGL)=647.177 | | E(DIHE)=4099.359 E(IMPR)=159.700 E(VDW )=1768.591 E(ELEC)=-32536.580 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=78.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.271 E(kin)=39.076 temperature=1.780 | | Etotal =115.943 grad(E)=0.415 E(BOND)=29.393 E(ANGL)=26.656 | | E(DIHE)=3.983 E(IMPR)=7.362 E(VDW )=77.260 E(ELEC)=137.346 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=3.488 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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 7363 SELRPN: 1477 atoms have been selected out of 7363 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 7363 SELRPN: 1477 atoms have been selected out of 7363 SELRPN: 1477 atoms have been selected out of 7363 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 SELRPN: 7363 atoms have been selected out of 7363 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 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 SELRPN: 8 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 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 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 SELRPN: 26 atoms have been selected out of 7363 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 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 SELRPN: 2 atoms have been selected out of 7363 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 170 atoms have been selected out of 7363 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 SELRPN: 188 atoms have been selected out of 7363 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7363 atoms have been selected out of 7363 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= 22089 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 velocity [A/ps] : 0.00929 0.00211 -0.01104 ang. mom. [amu A/ps] : -4812.28639 72785.72332 -9024.90264 kin. ener. [Kcal/mol] : 0.09355 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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)=-24175.061 E(kin)=554.865 temperature=25.281 | | Etotal =-24729.926 grad(E)=11.481 E(BOND)=1079.355 E(ANGL)=647.402 | | E(DIHE)=4095.022 E(IMPR)=160.632 E(VDW )=1800.278 E(ELEC)=-32595.321 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=78.272 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24775.035 E(kin)=574.214 temperature=26.163 | | Etotal =-25349.249 grad(E)=7.942 E(BOND)=942.307 E(ANGL)=497.491 | | E(DIHE)=4086.424 E(IMPR)=129.548 E(VDW )=1847.443 E(ELEC)=-32930.346 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=73.420 | | 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)=-24566.247 E(kin)=621.556 temperature=28.320 | | Etotal =-25187.803 grad(E)=8.709 E(BOND)=938.290 E(ANGL)=540.135 | | E(DIHE)=4094.080 E(IMPR)=127.943 E(VDW )=1771.715 E(ELEC)=-32737.270 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=73.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.568 E(kin)=44.032 temperature=2.006 | | Etotal =145.875 grad(E)=0.702 E(BOND)=31.231 E(ANGL)=29.941 | | E(DIHE)=3.806 E(IMPR)=5.562 E(VDW )=36.217 E(ELEC)=107.896 | | E(HARM)=0.000 E(CDIH)=0.577 E(NCS )=0.000 E(NOE )=2.851 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1041415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24840.590 E(kin)=556.060 temperature=25.336 | | Etotal =-25396.649 grad(E)=7.667 E(BOND)=947.754 E(ANGL)=491.531 | | E(DIHE)=4088.292 E(IMPR)=122.686 E(VDW )=1914.000 E(ELEC)=-33043.966 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=78.760 | | 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)=-24813.375 E(kin)=556.226 temperature=25.343 | | Etotal =-25369.601 grad(E)=7.891 E(BOND)=918.625 E(ANGL)=503.515 | | E(DIHE)=4088.351 E(IMPR)=124.299 E(VDW )=1893.767 E(ELEC)=-32976.656 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=74.652 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.205 E(kin)=9.800 temperature=0.447 | | Etotal =17.352 grad(E)=0.223 E(BOND)=22.041 E(ANGL)=7.119 | | E(DIHE)=1.587 E(IMPR)=2.333 E(VDW )=20.600 E(ELEC)=36.586 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=2.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24689.811 E(kin)=588.891 temperature=26.832 | | Etotal =-25278.702 grad(E)=8.300 E(BOND)=928.457 E(ANGL)=521.825 | | E(DIHE)=4091.216 E(IMPR)=126.121 E(VDW )=1832.741 E(ELEC)=-32856.963 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=73.921 | | 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 100 steps ----------------------- | E(kin)+E(total)=179.066 E(kin)=45.656 temperature=2.080 | | Etotal =138.032 grad(E)=0.662 E(BOND)=28.762 E(ANGL)=28.440 | | E(DIHE)=4.088 E(IMPR)=4.638 E(VDW )=67.766 E(ELEC)=144.279 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=2.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24841.509 E(kin)=563.246 temperature=25.663 | | Etotal =-25404.755 grad(E)=7.633 E(BOND)=927.366 E(ANGL)=507.365 | | E(DIHE)=4083.334 E(IMPR)=122.976 E(VDW )=1873.657 E(ELEC)=-32999.541 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=75.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24846.095 E(kin)=548.979 temperature=25.013 | | Etotal =-25395.074 grad(E)=7.780 E(BOND)=915.972 E(ANGL)=503.959 | | E(DIHE)=4083.860 E(IMPR)=124.460 E(VDW )=1911.330 E(ELEC)=-33015.484 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=76.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.525 E(kin)=7.065 temperature=0.322 | | Etotal =7.442 grad(E)=0.122 E(BOND)=20.244 E(ANGL)=7.774 | | E(DIHE)=2.647 E(IMPR)=2.738 E(VDW )=20.914 E(ELEC)=28.641 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=1.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24741.906 E(kin)=575.587 temperature=26.226 | | Etotal =-25317.493 grad(E)=8.126 E(BOND)=924.295 E(ANGL)=515.869 | | E(DIHE)=4088.764 E(IMPR)=125.567 E(VDW )=1858.937 E(ELEC)=-32909.803 | | E(HARM)=0.000 E(CDIH)=3.952 E(NCS )=0.000 E(NOE )=74.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.733 E(kin)=41.955 temperature=1.912 | | Etotal =125.419 grad(E)=0.598 E(BOND)=26.884 E(ANGL)=25.106 | | E(DIHE)=5.049 E(IMPR)=4.177 E(VDW )=67.674 E(ELEC)=140.482 | | E(HARM)=0.000 E(CDIH)=0.573 E(NCS )=0.000 E(NOE )=2.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043078 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24807.639 E(kin)=534.036 temperature=24.332 | | Etotal =-25341.674 grad(E)=8.096 E(BOND)=952.365 E(ANGL)=528.655 | | E(DIHE)=4090.527 E(IMPR)=123.996 E(VDW )=1871.370 E(ELEC)=-32988.711 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=75.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24829.840 E(kin)=544.065 temperature=24.789 | | Etotal =-25373.905 grad(E)=7.843 E(BOND)=913.004 E(ANGL)=514.180 | | E(DIHE)=4086.931 E(IMPR)=125.258 E(VDW )=1844.720 E(ELEC)=-32938.749 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=76.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.578 E(kin)=5.243 temperature=0.239 | | Etotal =13.411 grad(E)=0.081 E(BOND)=21.127 E(ANGL)=7.749 | | E(DIHE)=2.519 E(IMPR)=2.742 E(VDW )=15.123 E(ELEC)=24.553 | | E(HARM)=0.000 E(CDIH)=0.455 E(NCS )=0.000 E(NOE )=1.329 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24763.889 E(kin)=567.706 temperature=25.867 | | Etotal =-25331.596 grad(E)=8.055 E(BOND)=921.473 E(ANGL)=515.447 | | E(DIHE)=4088.306 E(IMPR)=125.490 E(VDW )=1855.383 E(ELEC)=-32917.040 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=75.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.915 E(kin)=38.902 temperature=1.773 | | Etotal =111.530 grad(E)=0.534 E(BOND)=26.030 E(ANGL)=22.097 | | E(DIHE)=4.619 E(IMPR)=3.871 E(VDW )=59.413 E(ELEC)=122.920 | | E(HARM)=0.000 E(CDIH)=0.551 E(NCS )=0.000 E(NOE )=2.703 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.85990 3.55988 -13.08507 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= 22089 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25341.674 grad(E)=8.096 E(BOND)=952.365 E(ANGL)=528.655 | | E(DIHE)=4090.527 E(IMPR)=123.996 E(VDW )=1871.370 E(ELEC)=-32988.711 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=75.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-25349.672 grad(E)=7.901 E(BOND)=948.318 E(ANGL)=525.441 | | E(DIHE)=4090.515 E(IMPR)=123.128 E(VDW )=1871.239 E(ELEC)=-32988.388 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=75.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-25412.870 grad(E)=6.255 E(BOND)=915.363 E(ANGL)=500.102 | | E(DIHE)=4090.453 E(IMPR)=116.897 E(VDW )=1870.119 E(ELEC)=-32985.482 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=75.588 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25509.585 grad(E)=4.871 E(BOND)=849.259 E(ANGL)=462.315 | | E(DIHE)=4090.802 E(IMPR)=117.531 E(VDW )=1867.025 E(ELEC)=-32975.294 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=75.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25537.343 grad(E)=6.938 E(BOND)=814.258 E(ANGL)=452.048 | | E(DIHE)=4090.185 E(IMPR)=132.221 E(VDW )=1863.450 E(ELEC)=-32968.103 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=75.408 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25548.964 grad(E)=4.158 E(BOND)=823.064 E(ANGL)=454.428 | | E(DIHE)=4090.340 E(IMPR)=110.581 E(VDW )=1864.626 E(ELEC)=-32970.636 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=75.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-25588.654 grad(E)=2.554 E(BOND)=801.830 E(ANGL)=442.979 | | E(DIHE)=4090.339 E(IMPR)=103.959 E(VDW )=1861.664 E(ELEC)=-32968.140 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=75.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25595.508 grad(E)=3.235 E(BOND)=796.185 E(ANGL)=439.245 | | E(DIHE)=4090.436 E(IMPR)=106.370 E(VDW )=1859.998 E(ELEC)=-32966.595 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=75.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25603.468 grad(E)=4.994 E(BOND)=788.643 E(ANGL)=434.108 | | E(DIHE)=4091.085 E(IMPR)=114.285 E(VDW )=1855.794 E(ELEC)=-32966.006 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=75.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25611.918 grad(E)=2.575 E(BOND)=790.257 E(ANGL)=435.240 | | E(DIHE)=4090.731 E(IMPR)=101.924 E(VDW )=1857.485 E(ELEC)=-32966.250 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=75.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25627.964 grad(E)=1.953 E(BOND)=783.943 E(ANGL)=431.093 | | E(DIHE)=4090.968 E(IMPR)=99.086 E(VDW )=1855.079 E(ELEC)=-32966.613 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=75.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-25634.725 grad(E)=2.983 E(BOND)=779.967 E(ANGL)=428.252 | | E(DIHE)=4091.392 E(IMPR)=101.949 E(VDW )=1852.372 E(ELEC)=-32967.044 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=75.152 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25652.962 grad(E)=3.387 E(BOND)=774.779 E(ANGL)=422.694 | | E(DIHE)=4091.223 E(IMPR)=102.004 E(VDW )=1847.245 E(ELEC)=-32969.116 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=75.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25653.724 grad(E)=2.777 E(BOND)=774.876 E(ANGL)=423.116 | | E(DIHE)=4091.207 E(IMPR)=99.582 E(VDW )=1848.041 E(ELEC)=-32968.774 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=75.017 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25670.428 grad(E)=2.278 E(BOND)=771.785 E(ANGL)=418.563 | | E(DIHE)=4091.107 E(IMPR)=98.569 E(VDW )=1843.924 E(ELEC)=-32972.433 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=74.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25670.432 grad(E)=2.313 E(BOND)=771.791 E(ANGL)=418.528 | | E(DIHE)=4091.109 E(IMPR)=98.707 E(VDW )=1843.865 E(ELEC)=-32972.489 | | E(HARM)=0.000 E(CDIH)=3.296 E(NCS )=0.000 E(NOE )=74.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25687.296 grad(E)=1.679 E(BOND)=771.353 E(ANGL)=414.828 | | E(DIHE)=4091.039 E(IMPR)=96.164 E(VDW )=1839.964 E(ELEC)=-32978.469 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=74.408 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25691.709 grad(E)=2.399 E(BOND)=774.361 E(ANGL)=413.567 | | E(DIHE)=4091.255 E(IMPR)=97.845 E(VDW )=1836.993 E(ELEC)=-32983.443 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=74.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25712.013 grad(E)=2.794 E(BOND)=780.413 E(ANGL)=410.567 | | E(DIHE)=4090.595 E(IMPR)=100.712 E(VDW )=1830.768 E(ELEC)=-33002.155 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=73.821 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25712.055 grad(E)=2.672 E(BOND)=779.924 E(ANGL)=410.508 | | E(DIHE)=4090.613 E(IMPR)=100.136 E(VDW )=1831.007 E(ELEC)=-33001.345 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=73.832 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-25723.792 grad(E)=3.517 E(BOND)=789.598 E(ANGL)=410.606 | | E(DIHE)=4090.824 E(IMPR)=104.382 E(VDW )=1825.853 E(ELEC)=-33021.637 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=73.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25726.354 grad(E)=2.341 E(BOND)=785.468 E(ANGL)=409.878 | | E(DIHE)=4090.727 E(IMPR)=99.253 E(VDW )=1827.225 E(ELEC)=-33015.611 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=73.621 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25739.606 grad(E)=1.726 E(BOND)=788.915 E(ANGL)=407.894 | | E(DIHE)=4090.653 E(IMPR)=97.865 E(VDW )=1824.458 E(ELEC)=-33025.780 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=73.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-25740.200 grad(E)=2.089 E(BOND)=790.663 E(ANGL)=407.784 | | E(DIHE)=4090.671 E(IMPR)=98.948 E(VDW )=1823.822 E(ELEC)=-33028.430 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=73.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25746.546 grad(E)=2.652 E(BOND)=794.336 E(ANGL)=407.059 | | E(DIHE)=4089.973 E(IMPR)=100.645 E(VDW )=1821.534 E(ELEC)=-33036.324 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=73.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-25747.942 grad(E)=1.754 E(BOND)=792.660 E(ANGL)=406.914 | | E(DIHE)=4090.170 E(IMPR)=97.883 E(VDW )=1822.153 E(ELEC)=-33033.975 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=73.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25755.737 grad(E)=1.321 E(BOND)=791.369 E(ANGL)=406.314 | | E(DIHE)=4089.447 E(IMPR)=96.562 E(VDW )=1821.179 E(ELEC)=-33036.714 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=72.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-25757.489 grad(E)=1.900 E(BOND)=791.426 E(ANGL)=406.485 | | E(DIHE)=4088.963 E(IMPR)=97.794 E(VDW )=1820.559 E(ELEC)=-33038.760 | | E(HARM)=0.000 E(CDIH)=3.142 E(NCS )=0.000 E(NOE )=72.903 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-25766.497 grad(E)=2.258 E(BOND)=788.028 E(ANGL)=407.023 | | E(DIHE)=4088.406 E(IMPR)=98.908 E(VDW )=1819.081 E(ELEC)=-33043.531 | | E(HARM)=0.000 E(CDIH)=2.963 E(NCS )=0.000 E(NOE )=72.625 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25766.526 grad(E)=2.136 E(BOND)=788.116 E(ANGL)=406.932 | | E(DIHE)=4088.433 E(IMPR)=98.517 E(VDW )=1819.146 E(ELEC)=-33043.279 | | E(HARM)=0.000 E(CDIH)=2.971 E(NCS )=0.000 E(NOE )=72.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25776.928 grad(E)=1.414 E(BOND)=784.317 E(ANGL)=407.991 | | E(DIHE)=4088.448 E(IMPR)=96.934 E(VDW )=1818.284 E(ELEC)=-33047.997 | | E(HARM)=0.000 E(CDIH)=2.755 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25777.171 grad(E)=1.621 E(BOND)=784.054 E(ANGL)=408.437 | | E(DIHE)=4088.469 E(IMPR)=97.497 E(VDW )=1818.187 E(ELEC)=-33048.835 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=72.293 | | 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= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25785.207 grad(E)=1.070 E(BOND)=780.222 E(ANGL)=407.786 | | E(DIHE)=4087.834 E(IMPR)=97.183 E(VDW )=1818.235 E(ELEC)=-33051.359 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=72.121 | | E(COUP)=0.000 E(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 =-25786.062 grad(E)=1.369 E(BOND)=779.445 E(ANGL)=407.979 | | E(DIHE)=4087.603 E(IMPR)=98.192 E(VDW )=1818.345 E(ELEC)=-33052.489 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=72.051 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-25791.943 grad(E)=1.705 E(BOND)=776.468 E(ANGL)=406.611 | | E(DIHE)=4087.511 E(IMPR)=98.224 E(VDW )=1819.006 E(ELEC)=-33054.566 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=71.932 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25791.975 grad(E)=1.586 E(BOND)=776.576 E(ANGL)=406.633 | | E(DIHE)=4087.515 E(IMPR)=97.974 E(VDW )=1818.951 E(ELEC)=-33054.425 | | E(HARM)=0.000 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=71.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25797.535 grad(E)=1.750 E(BOND)=775.529 E(ANGL)=405.293 | | E(DIHE)=4087.678 E(IMPR)=97.914 E(VDW )=1819.943 E(ELEC)=-33058.670 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=71.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25797.554 grad(E)=1.650 E(BOND)=775.533 E(ANGL)=405.329 | | E(DIHE)=4087.667 E(IMPR)=97.693 E(VDW )=1819.880 E(ELEC)=-33058.433 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=71.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-25804.833 grad(E)=1.335 E(BOND)=775.699 E(ANGL)=403.998 | | E(DIHE)=4087.679 E(IMPR)=96.866 E(VDW )=1821.010 E(ELEC)=-33064.809 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=71.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25805.577 grad(E)=1.778 E(BOND)=776.359 E(ANGL)=403.853 | | E(DIHE)=4087.701 E(IMPR)=97.781 E(VDW )=1821.589 E(ELEC)=-33067.588 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=71.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-25811.028 grad(E)=1.963 E(BOND)=779.858 E(ANGL)=402.913 | | E(DIHE)=4087.507 E(IMPR)=98.914 E(VDW )=1823.705 E(ELEC)=-33078.813 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=72.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-25811.652 grad(E)=1.422 E(BOND)=778.674 E(ANGL)=402.927 | | E(DIHE)=4087.542 E(IMPR)=97.325 E(VDW )=1823.138 E(ELEC)=-33076.096 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=72.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25817.484 grad(E)=1.016 E(BOND)=779.921 E(ANGL)=401.464 | | E(DIHE)=4087.504 E(IMPR)=96.779 E(VDW )=1824.384 E(ELEC)=-33082.509 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=72.162 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-25819.465 grad(E)=1.450 E(BOND)=782.569 E(ANGL)=400.815 | | E(DIHE)=4087.510 E(IMPR)=97.674 E(VDW )=1825.796 E(ELEC)=-33088.991 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=72.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-25820.805 grad(E)=2.895 E(BOND)=787.053 E(ANGL)=399.879 | | E(DIHE)=4087.263 E(IMPR)=101.595 E(VDW )=1829.190 E(ELEC)=-33101.093 | | E(HARM)=0.000 E(CDIH)=2.891 E(NCS )=0.000 E(NOE )=72.417 | | 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= 46 ------ stepsize= -0.0002 ----------------------- | Etotal =-25823.738 grad(E)=1.442 E(BOND)=784.430 E(ANGL)=399.975 | | E(DIHE)=4087.352 E(IMPR)=97.327 E(VDW )=1827.576 E(ELEC)=-33095.624 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=72.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25829.094 grad(E)=0.991 E(BOND)=785.254 E(ANGL)=398.881 | | E(DIHE)=4086.848 E(IMPR)=96.485 E(VDW )=1829.462 E(ELEC)=-33101.248 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=72.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-25829.490 grad(E)=1.242 E(BOND)=786.025 E(ANGL)=398.768 | | E(DIHE)=4086.686 E(IMPR)=96.843 E(VDW )=1830.178 E(ELEC)=-33103.240 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=72.417 | | 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= 49 ------ stepsize= 0.0003 ----------------------- | Etotal =-25834.187 grad(E)=1.138 E(BOND)=786.690 E(ANGL)=397.989 | | E(DIHE)=4086.274 E(IMPR)=96.767 E(VDW )=1832.390 E(ELEC)=-33109.624 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=72.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-25834.238 grad(E)=1.260 E(BOND)=786.889 E(ANGL)=397.969 | | E(DIHE)=4086.237 E(IMPR)=97.025 E(VDW )=1832.657 E(ELEC)=-33110.354 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=72.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-25837.955 grad(E)=1.637 E(BOND)=787.556 E(ANGL)=398.027 | | E(DIHE)=4086.121 E(IMPR)=98.083 E(VDW )=1835.058 E(ELEC)=-33118.341 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=72.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-25838.138 grad(E)=1.327 E(BOND)=787.261 E(ANGL)=397.888 | | E(DIHE)=4086.138 E(IMPR)=97.391 E(VDW )=1834.610 E(ELEC)=-33116.921 | | E(HARM)=0.000 E(CDIH)=2.996 E(NCS )=0.000 E(NOE )=72.499 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25842.149 grad(E)=1.285 E(BOND)=786.764 E(ANGL)=397.872 | | E(DIHE)=4086.190 E(IMPR)=97.297 E(VDW )=1836.521 E(ELEC)=-33122.286 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=72.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-25842.152 grad(E)=1.322 E(BOND)=786.772 E(ANGL)=397.886 | | E(DIHE)=4086.193 E(IMPR)=97.363 E(VDW )=1836.579 E(ELEC)=-33122.439 | | E(HARM)=0.000 E(CDIH)=2.988 E(NCS )=0.000 E(NOE )=72.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-25846.353 grad(E)=1.193 E(BOND)=784.995 E(ANGL)=397.486 | | E(DIHE)=4086.043 E(IMPR)=97.190 E(VDW )=1838.551 E(ELEC)=-33125.980 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=72.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-25846.365 grad(E)=1.260 E(BOND)=784.942 E(ANGL)=397.498 | | E(DIHE)=4086.036 E(IMPR)=97.314 E(VDW )=1838.672 E(ELEC)=-33126.185 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=72.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-25850.389 grad(E)=0.936 E(BOND)=782.793 E(ANGL)=397.080 | | E(DIHE)=4085.351 E(IMPR)=96.954 E(VDW )=1840.896 E(ELEC)=-33128.747 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=72.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-25850.401 grad(E)=0.987 E(BOND)=782.728 E(ANGL)=397.092 | | E(DIHE)=4085.316 E(IMPR)=97.046 E(VDW )=1841.029 E(ELEC)=-33128.892 | | E(HARM)=0.000 E(CDIH)=2.925 E(NCS )=0.000 E(NOE )=72.355 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25853.673 grad(E)=0.733 E(BOND)=780.961 E(ANGL)=396.920 | | E(DIHE)=4084.889 E(IMPR)=96.421 E(VDW )=1842.692 E(ELEC)=-33130.827 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=72.228 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-25854.042 grad(E)=0.972 E(BOND)=780.536 E(ANGL)=397.065 | | E(DIHE)=4084.709 E(IMPR)=96.575 E(VDW )=1843.498 E(ELEC)=-33131.726 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=72.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-25855.800 grad(E)=1.703 E(BOND)=780.358 E(ANGL)=397.879 | | E(DIHE)=4084.608 E(IMPR)=97.413 E(VDW )=1845.985 E(ELEC)=-33137.172 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=72.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-25856.389 grad(E)=1.088 E(BOND)=780.208 E(ANGL)=397.476 | | E(DIHE)=4084.634 E(IMPR)=96.336 E(VDW )=1845.134 E(ELEC)=-33135.357 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=72.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25859.291 grad(E)=0.814 E(BOND)=780.533 E(ANGL)=397.836 | | E(DIHE)=4084.729 E(IMPR)=95.671 E(VDW )=1846.751 E(ELEC)=-33139.777 | | E(HARM)=0.000 E(CDIH)=2.973 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-25859.462 grad(E)=1.010 E(BOND)=780.820 E(ANGL)=398.065 | | E(DIHE)=4084.766 E(IMPR)=95.844 E(VDW )=1847.268 E(ELEC)=-33141.139 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=71.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-25862.587 grad(E)=0.938 E(BOND)=781.120 E(ANGL)=397.722 | | E(DIHE)=4084.549 E(IMPR)=95.798 E(VDW )=1849.176 E(ELEC)=-33145.698 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=71.845 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-25862.693 grad(E)=1.123 E(BOND)=781.321 E(ANGL)=397.737 | | E(DIHE)=4084.510 E(IMPR)=96.115 E(VDW )=1849.614 E(ELEC)=-33146.705 | | E(HARM)=0.000 E(CDIH)=2.895 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-25864.924 grad(E)=1.344 E(BOND)=782.091 E(ANGL)=397.311 | | E(DIHE)=4084.305 E(IMPR)=96.732 E(VDW )=1852.027 E(ELEC)=-33152.045 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=71.652 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-25865.161 grad(E)=0.992 E(BOND)=781.763 E(ANGL)=397.313 | | E(DIHE)=4084.349 E(IMPR)=96.100 E(VDW )=1851.439 E(ELEC)=-33150.785 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=71.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25867.519 grad(E)=0.788 E(BOND)=782.166 E(ANGL)=396.925 | | E(DIHE)=4084.359 E(IMPR)=95.714 E(VDW )=1852.918 E(ELEC)=-33154.222 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=71.585 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-25867.642 grad(E)=0.974 E(BOND)=782.416 E(ANGL)=396.896 | | E(DIHE)=4084.369 E(IMPR)=95.912 E(VDW )=1853.354 E(ELEC)=-33155.204 | | E(HARM)=0.000 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=71.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-25869.830 grad(E)=1.037 E(BOND)=783.955 E(ANGL)=396.853 | | E(DIHE)=4084.309 E(IMPR)=95.831 E(VDW )=1855.388 E(ELEC)=-33160.694 | | E(HARM)=0.000 E(CDIH)=3.062 E(NCS )=0.000 E(NOE )=71.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25869.845 grad(E)=0.957 E(BOND)=783.806 E(ANGL)=396.833 | | E(DIHE)=4084.313 E(IMPR)=95.725 E(VDW )=1855.231 E(ELEC)=-33160.283 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=71.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25872.510 grad(E)=0.674 E(BOND)=785.219 E(ANGL)=396.701 | | E(DIHE)=4084.175 E(IMPR)=95.361 E(VDW )=1857.249 E(ELEC)=-33165.634 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=71.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-25872.682 grad(E)=0.838 E(BOND)=785.881 E(ANGL)=396.784 | | E(DIHE)=4084.144 E(IMPR)=95.566 E(VDW )=1857.930 E(ELEC)=-33167.380 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=71.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-25875.368 grad(E)=0.712 E(BOND)=786.153 E(ANGL)=396.034 | | E(DIHE)=4084.039 E(IMPR)=95.799 E(VDW )=1860.033 E(ELEC)=-33171.729 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=71.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-25875.531 grad(E)=0.897 E(BOND)=786.462 E(ANGL)=395.937 | | E(DIHE)=4084.016 E(IMPR)=96.140 E(VDW )=1860.716 E(ELEC)=-33173.092 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=71.283 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1044494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-25876.443 grad(E)=1.658 E(BOND)=785.898 E(ANGL)=395.279 | | E(DIHE)=4084.076 E(IMPR)=97.370 E(VDW )=1863.749 E(ELEC)=-33177.014 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=71.217 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-25877.227 grad(E)=0.918 E(BOND)=785.950 E(ANGL)=395.426 | | E(DIHE)=4084.046 E(IMPR)=96.058 E(VDW )=1862.498 E(ELEC)=-33175.430 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=71.241 | | 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= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25879.423 grad(E)=0.626 E(BOND)=784.758 E(ANGL)=395.086 | | E(DIHE)=4083.849 E(IMPR)=95.708 E(VDW )=1864.304 E(ELEC)=-33177.291 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=71.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-25879.632 grad(E)=0.800 E(BOND)=784.473 E(ANGL)=395.073 | | E(DIHE)=4083.776 E(IMPR)=95.877 E(VDW )=1865.080 E(ELEC)=-33178.065 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=71.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-25881.505 grad(E)=0.832 E(BOND)=783.431 E(ANGL)=395.284 | | E(DIHE)=4083.668 E(IMPR)=95.950 E(VDW )=1867.092 E(ELEC)=-33181.094 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=71.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-25881.507 grad(E)=0.856 E(BOND)=783.413 E(ANGL)=395.298 | | E(DIHE)=4083.666 E(IMPR)=95.983 E(VDW )=1867.152 E(ELEC)=-33181.182 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=71.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25883.089 grad(E)=0.885 E(BOND)=782.799 E(ANGL)=395.711 | | E(DIHE)=4083.680 E(IMPR)=95.820 E(VDW )=1869.395 E(ELEC)=-33184.765 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=71.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25883.128 grad(E)=0.758 E(BOND)=782.826 E(ANGL)=395.617 | | E(DIHE)=4083.677 E(IMPR)=95.693 E(VDW )=1869.087 E(ELEC)=-33184.283 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=71.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-25884.593 grad(E)=0.733 E(BOND)=782.279 E(ANGL)=395.526 | | E(DIHE)=4083.605 E(IMPR)=95.552 E(VDW )=1870.728 E(ELEC)=-33186.626 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=71.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25884.628 grad(E)=0.854 E(BOND)=782.228 E(ANGL)=395.542 | | E(DIHE)=4083.596 E(IMPR)=95.663 E(VDW )=1871.028 E(ELEC)=-33187.046 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=71.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-25886.208 grad(E)=0.760 E(BOND)=781.950 E(ANGL)=395.332 | | E(DIHE)=4083.486 E(IMPR)=95.428 E(VDW )=1873.010 E(ELEC)=-33189.924 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=71.552 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25886.213 grad(E)=0.802 E(BOND)=781.952 E(ANGL)=395.332 | | E(DIHE)=4083.480 E(IMPR)=95.467 E(VDW )=1873.126 E(ELEC)=-33190.089 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=71.560 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25888.105 grad(E)=0.553 E(BOND)=781.901 E(ANGL)=394.918 | | E(DIHE)=4083.383 E(IMPR)=95.040 E(VDW )=1875.040 E(ELEC)=-33192.981 | | E(HARM)=0.000 E(CDIH)=2.916 E(NCS )=0.000 E(NOE )=71.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-25888.363 grad(E)=0.732 E(BOND)=782.083 E(ANGL)=394.841 | | E(DIHE)=4083.349 E(IMPR)=95.152 E(VDW )=1876.080 E(ELEC)=-33194.509 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=71.741 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-25890.300 grad(E)=0.692 E(BOND)=783.314 E(ANGL)=394.658 | | E(DIHE)=4083.295 E(IMPR)=94.891 E(VDW )=1878.848 E(ELEC)=-33200.025 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=71.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25890.314 grad(E)=0.752 E(BOND)=783.476 E(ANGL)=394.672 | | E(DIHE)=4083.293 E(IMPR)=94.939 E(VDW )=1879.108 E(ELEC)=-33200.531 | | E(HARM)=0.000 E(CDIH)=2.886 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-25891.371 grad(E)=1.225 E(BOND)=785.566 E(ANGL)=394.937 | | E(DIHE)=4083.174 E(IMPR)=95.463 E(VDW )=1882.345 E(ELEC)=-33207.652 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=71.917 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-25891.652 grad(E)=0.807 E(BOND)=784.794 E(ANGL)=394.781 | | E(DIHE)=4083.208 E(IMPR)=94.901 E(VDW )=1881.316 E(ELEC)=-33205.419 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=71.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25893.218 grad(E)=0.592 E(BOND)=786.019 E(ANGL)=394.766 | | E(DIHE)=4083.144 E(IMPR)=94.507 E(VDW )=1883.558 E(ELEC)=-33210.031 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=71.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-25893.266 grad(E)=0.693 E(BOND)=786.348 E(ANGL)=394.807 | | E(DIHE)=4083.134 E(IMPR)=94.564 E(VDW )=1884.028 E(ELEC)=-33210.982 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=71.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-25894.704 grad(E)=0.660 E(BOND)=786.650 E(ANGL)=394.118 | | E(DIHE)=4083.284 E(IMPR)=94.468 E(VDW )=1885.966 E(ELEC)=-33213.974 | | E(HARM)=0.000 E(CDIH)=2.865 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-25894.766 grad(E)=0.809 E(BOND)=786.798 E(ANGL)=393.992 | | E(DIHE)=4083.326 E(IMPR)=94.611 E(VDW )=1886.466 E(ELEC)=-33214.734 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=71.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25896.241 grad(E)=0.759 E(BOND)=787.128 E(ANGL)=393.228 | | E(DIHE)=4083.501 E(IMPR)=94.584 E(VDW )=1888.896 E(ELEC)=-33218.280 | | E(HARM)=0.000 E(CDIH)=2.836 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-25896.241 grad(E)=0.747 E(BOND)=787.117 E(ANGL)=393.237 | | E(DIHE)=4083.498 E(IMPR)=94.571 E(VDW )=1888.856 E(ELEC)=-33218.223 | | E(HARM)=0.000 E(CDIH)=2.836 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-25897.666 grad(E)=0.722 E(BOND)=787.177 E(ANGL)=392.837 | | E(DIHE)=4083.535 E(IMPR)=94.761 E(VDW )=1890.894 E(ELEC)=-33221.440 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=71.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-25897.691 grad(E)=0.822 E(BOND)=787.227 E(ANGL)=392.804 | | E(DIHE)=4083.542 E(IMPR)=94.899 E(VDW )=1891.200 E(ELEC)=-33221.916 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=71.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-25899.050 grad(E)=0.715 E(BOND)=787.479 E(ANGL)=392.778 | | E(DIHE)=4083.692 E(IMPR)=94.964 E(VDW )=1893.472 E(ELEC)=-33225.851 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=71.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25899.055 grad(E)=0.671 E(BOND)=787.445 E(ANGL)=392.767 | | E(DIHE)=4083.683 E(IMPR)=94.911 E(VDW )=1893.338 E(ELEC)=-33225.623 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=71.682 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25900.340 grad(E)=0.468 E(BOND)=787.279 E(ANGL)=392.728 | | E(DIHE)=4083.884 E(IMPR)=94.731 E(VDW )=1894.828 E(ELEC)=-33228.152 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=71.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-25900.607 grad(E)=0.642 E(BOND)=787.342 E(ANGL)=392.812 | | E(DIHE)=4084.042 E(IMPR)=94.908 E(VDW )=1895.901 E(ELEC)=-33229.939 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=71.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-25902.030 grad(E)=0.656 E(BOND)=786.486 E(ANGL)=392.593 | | E(DIHE)=4083.948 E(IMPR)=94.910 E(VDW )=1898.258 E(ELEC)=-33232.517 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=71.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-25902.030 grad(E)=0.659 E(BOND)=786.484 E(ANGL)=392.594 | | E(DIHE)=4083.948 E(IMPR)=94.912 E(VDW )=1898.266 E(ELEC)=-33232.526 | | E(HARM)=0.000 E(CDIH)=2.857 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-25903.049 grad(E)=0.958 E(BOND)=785.251 E(ANGL)=392.065 | | E(DIHE)=4083.763 E(IMPR)=95.557 E(VDW )=1900.698 E(ELEC)=-33234.552 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=71.341 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-25903.139 grad(E)=0.731 E(BOND)=785.467 E(ANGL)=392.143 | | E(DIHE)=4083.802 E(IMPR)=95.208 E(VDW )=1900.154 E(ELEC)=-33234.106 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=71.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-25904.484 grad(E)=0.585 E(BOND)=784.845 E(ANGL)=391.826 | | E(DIHE)=4083.811 E(IMPR)=95.222 E(VDW )=1902.104 E(ELEC)=-33236.384 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=71.299 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-25904.549 grad(E)=0.717 E(BOND)=784.758 E(ANGL)=391.789 | | E(DIHE)=4083.817 E(IMPR)=95.376 E(VDW )=1902.642 E(ELEC)=-33237.003 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=71.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-25905.594 grad(E)=0.890 E(BOND)=785.169 E(ANGL)=392.061 | | E(DIHE)=4083.719 E(IMPR)=95.706 E(VDW )=1905.155 E(ELEC)=-33241.436 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=71.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-25905.651 grad(E)=0.713 E(BOND)=785.050 E(ANGL)=391.980 | | E(DIHE)=4083.736 E(IMPR)=95.477 E(VDW )=1904.683 E(ELEC)=-33240.614 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=71.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25907.004 grad(E)=0.513 E(BOND)=785.768 E(ANGL)=392.299 | | E(DIHE)=4083.549 E(IMPR)=95.235 E(VDW )=1906.659 E(ELEC)=-33244.613 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=71.311 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-25907.082 grad(E)=0.633 E(BOND)=786.086 E(ANGL)=392.464 | | E(DIHE)=4083.495 E(IMPR)=95.300 E(VDW )=1907.268 E(ELEC)=-33245.827 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=71.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-25908.123 grad(E)=0.799 E(BOND)=786.761 E(ANGL)=392.208 | | E(DIHE)=4083.428 E(IMPR)=95.333 E(VDW )=1909.298 E(ELEC)=-33249.350 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=71.402 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-25908.128 grad(E)=0.741 E(BOND)=786.699 E(ANGL)=392.216 | | E(DIHE)=4083.432 E(IMPR)=95.280 E(VDW )=1909.154 E(ELEC)=-33249.103 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=71.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-25909.327 grad(E)=0.506 E(BOND)=787.372 E(ANGL)=391.677 | | E(DIHE)=4083.402 E(IMPR)=94.929 E(VDW )=1911.088 E(ELEC)=-33252.077 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=71.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-25909.353 grad(E)=0.579 E(BOND)=787.534 E(ANGL)=391.616 | | E(DIHE)=4083.398 E(IMPR)=94.957 E(VDW )=1911.421 E(ELEC)=-33252.583 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=71.500 | | E(COUP)=0.000 E(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 =-25910.451 grad(E)=0.429 E(BOND)=787.933 E(ANGL)=391.143 | | E(DIHE)=4083.462 E(IMPR)=94.732 E(VDW )=1912.715 E(ELEC)=-33254.781 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=71.572 | | 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= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-25910.760 grad(E)=0.625 E(BOND)=788.505 E(ANGL)=390.856 | | E(DIHE)=4083.532 E(IMPR)=94.787 E(VDW )=1913.870 E(ELEC)=-33256.707 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=71.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-25911.898 grad(E)=0.831 E(BOND)=789.690 E(ANGL)=390.847 | | E(DIHE)=4083.482 E(IMPR)=94.893 E(VDW )=1916.144 E(ELEC)=-33261.487 | | E(HARM)=0.000 E(CDIH)=2.765 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-25911.941 grad(E)=0.691 E(BOND)=789.451 E(ANGL)=390.817 | | E(DIHE)=4083.487 E(IMPR)=94.744 E(VDW )=1915.775 E(ELEC)=-33260.724 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=71.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-25913.165 grad(E)=0.622 E(BOND)=790.113 E(ANGL)=391.114 | | E(DIHE)=4083.522 E(IMPR)=94.564 E(VDW )=1917.608 E(ELEC)=-33264.677 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=71.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-25913.167 grad(E)=0.645 E(BOND)=790.149 E(ANGL)=391.133 | | E(DIHE)=4083.524 E(IMPR)=94.582 E(VDW )=1917.678 E(ELEC)=-33264.827 | | E(HARM)=0.000 E(CDIH)=2.770 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-25914.281 grad(E)=0.646 E(BOND)=789.661 E(ANGL)=391.104 | | E(DIHE)=4083.610 E(IMPR)=94.506 E(VDW )=1919.394 E(ELEC)=-33267.137 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=71.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-25914.282 grad(E)=0.669 E(BOND)=789.653 E(ANGL)=391.108 | | E(DIHE)=4083.614 E(IMPR)=94.525 E(VDW )=1919.457 E(ELEC)=-33267.220 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=71.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-25915.150 grad(E)=0.762 E(BOND)=788.634 E(ANGL)=390.989 | | E(DIHE)=4083.782 E(IMPR)=94.510 E(VDW )=1921.212 E(ELEC)=-33268.814 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=71.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-25915.195 grad(E)=0.612 E(BOND)=788.781 E(ANGL)=390.985 | | E(DIHE)=4083.750 E(IMPR)=94.384 E(VDW )=1920.889 E(ELEC)=-33268.526 | | E(HARM)=0.000 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=71.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-25916.155 grad(E)=0.459 E(BOND)=787.921 E(ANGL)=390.864 | | E(DIHE)=4083.833 E(IMPR)=94.164 E(VDW )=1921.968 E(ELEC)=-33269.415 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=71.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-25916.219 grad(E)=0.577 E(BOND)=787.696 E(ANGL)=390.864 | | E(DIHE)=4083.866 E(IMPR)=94.225 E(VDW )=1922.334 E(ELEC)=-33269.710 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=71.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-25917.115 grad(E)=0.687 E(BOND)=787.259 E(ANGL)=390.907 | | E(DIHE)=4083.736 E(IMPR)=94.396 E(VDW )=1923.537 E(ELEC)=-33271.377 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=71.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-25917.115 grad(E)=0.677 E(BOND)=787.263 E(ANGL)=390.905 | | E(DIHE)=4083.738 E(IMPR)=94.384 E(VDW )=1923.518 E(ELEC)=-33271.351 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=71.619 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-25918.070 grad(E)=0.512 E(BOND)=787.261 E(ANGL)=391.048 | | E(DIHE)=4083.603 E(IMPR)=94.322 E(VDW )=1924.728 E(ELEC)=-33273.373 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=71.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-25918.074 grad(E)=0.545 E(BOND)=787.274 E(ANGL)=391.067 | | E(DIHE)=4083.595 E(IMPR)=94.354 E(VDW )=1924.814 E(ELEC)=-33273.514 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=71.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-25919.019 grad(E)=0.384 E(BOND)=787.183 E(ANGL)=390.910 | | E(DIHE)=4083.612 E(IMPR)=94.239 E(VDW )=1925.689 E(ELEC)=-33274.928 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=71.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0002 ----------------------- | Etotal =-25919.364 grad(E)=0.540 E(BOND)=787.331 E(ANGL)=390.894 | | E(DIHE)=4083.642 E(IMPR)=94.325 E(VDW )=1926.642 E(ELEC)=-33276.433 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=71.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0004 ----------------------- | Etotal =-25920.039 grad(E)=0.951 E(BOND)=787.592 E(ANGL)=390.248 | | E(DIHE)=4083.778 E(IMPR)=94.715 E(VDW )=1928.522 E(ELEC)=-33279.213 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=71.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-25920.227 grad(E)=0.625 E(BOND)=787.427 E(ANGL)=390.397 | | E(DIHE)=4083.730 E(IMPR)=94.348 E(VDW )=1927.917 E(ELEC)=-33278.333 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=71.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-25921.098 grad(E)=0.537 E(BOND)=788.034 E(ANGL)=390.103 | | E(DIHE)=4083.634 E(IMPR)=94.238 E(VDW )=1929.169 E(ELEC)=-33280.653 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=71.486 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-25921.098 grad(E)=0.543 E(BOND)=788.042 E(ANGL)=390.101 | | E(DIHE)=4083.633 E(IMPR)=94.242 E(VDW )=1929.182 E(ELEC)=-33280.677 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=71.486 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-25921.903 grad(E)=0.482 E(BOND)=788.824 E(ANGL)=390.168 | | E(DIHE)=4083.484 E(IMPR)=94.171 E(VDW )=1930.095 E(ELEC)=-33283.043 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=71.525 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-25921.944 grad(E)=0.599 E(BOND)=789.088 E(ANGL)=390.214 | | E(DIHE)=4083.445 E(IMPR)=94.259 E(VDW )=1930.357 E(ELEC)=-33283.711 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=71.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-25922.715 grad(E)=0.609 E(BOND)=790.250 E(ANGL)=390.438 | | E(DIHE)=4083.450 E(IMPR)=94.203 E(VDW )=1931.549 E(ELEC)=-33287.078 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=71.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-25922.721 grad(E)=0.557 E(BOND)=790.140 E(ANGL)=390.410 | | E(DIHE)=4083.449 E(IMPR)=94.166 E(VDW )=1931.450 E(ELEC)=-33286.802 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=71.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-25923.526 grad(E)=0.471 E(BOND)=790.617 E(ANGL)=390.259 | | E(DIHE)=4083.473 E(IMPR)=94.123 E(VDW )=1932.501 E(ELEC)=-33289.076 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=71.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-25923.558 grad(E)=0.570 E(BOND)=790.772 E(ANGL)=390.246 | | E(DIHE)=4083.483 E(IMPR)=94.205 E(VDW )=1932.760 E(ELEC)=-33289.629 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=71.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-25924.266 grad(E)=0.666 E(BOND)=790.809 E(ANGL)=389.827 | | E(DIHE)=4083.457 E(IMPR)=94.509 E(VDW )=1933.989 E(ELEC)=-33291.594 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=71.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-25924.283 grad(E)=0.572 E(BOND)=790.782 E(ANGL)=389.868 | | E(DIHE)=4083.460 E(IMPR)=94.398 E(VDW )=1933.823 E(ELEC)=-33291.332 | | E(HARM)=0.000 E(CDIH)=2.844 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-25925.108 grad(E)=0.412 E(BOND)=790.495 E(ANGL)=389.526 | | E(DIHE)=4083.483 E(IMPR)=94.426 E(VDW )=1934.813 E(ELEC)=-33292.626 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=71.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-25925.124 grad(E)=0.468 E(BOND)=790.479 E(ANGL)=389.490 | | E(DIHE)=4083.489 E(IMPR)=94.490 E(VDW )=1934.973 E(ELEC)=-33292.831 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=71.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-25925.924 grad(E)=0.342 E(BOND)=790.057 E(ANGL)=389.439 | | E(DIHE)=4083.468 E(IMPR)=94.391 E(VDW )=1935.733 E(ELEC)=-33293.813 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=71.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0002 ----------------------- | Etotal =-25926.094 grad(E)=0.481 E(BOND)=789.907 E(ANGL)=389.495 | | E(DIHE)=4083.461 E(IMPR)=94.445 E(VDW )=1936.289 E(ELEC)=-33294.515 | | E(HARM)=0.000 E(CDIH)=2.806 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= 155 ------ stepsize= 0.0004 ----------------------- | Etotal =-25926.553 grad(E)=0.883 E(BOND)=789.400 E(ANGL)=389.715 | | E(DIHE)=4083.540 E(IMPR)=94.651 E(VDW )=1937.636 E(ELEC)=-33296.478 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=72.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-25926.730 grad(E)=0.556 E(BOND)=789.505 E(ANGL)=389.596 | | E(DIHE)=4083.509 E(IMPR)=94.373 E(VDW )=1937.167 E(ELEC)=-33295.804 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=72.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-25927.398 grad(E)=0.469 E(BOND)=789.068 E(ANGL)=389.621 | | E(DIHE)=4083.588 E(IMPR)=94.216 E(VDW )=1938.047 E(ELEC)=-33296.966 | | E(HARM)=0.000 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=72.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-25927.400 grad(E)=0.494 E(BOND)=789.053 E(ANGL)=389.627 | | E(DIHE)=4083.592 E(IMPR)=94.226 E(VDW )=1938.096 E(ELEC)=-33297.029 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=72.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-25928.010 grad(E)=0.469 E(BOND)=788.626 E(ANGL)=389.367 | | E(DIHE)=4083.602 E(IMPR)=94.234 E(VDW )=1938.869 E(ELEC)=-33297.742 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=72.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-25928.027 grad(E)=0.551 E(BOND)=788.563 E(ANGL)=389.330 | | E(DIHE)=4083.606 E(IMPR)=94.300 E(VDW )=1939.021 E(ELEC)=-33297.880 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=72.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-25928.737 grad(E)=0.419 E(BOND)=788.279 E(ANGL)=388.961 | | E(DIHE)=4083.546 E(IMPR)=94.214 E(VDW )=1939.967 E(ELEC)=-33298.705 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=72.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-25928.750 grad(E)=0.475 E(BOND)=788.260 E(ANGL)=388.920 | | E(DIHE)=4083.538 E(IMPR)=94.251 E(VDW )=1940.114 E(ELEC)=-33298.831 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=72.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-25929.410 grad(E)=0.408 E(BOND)=788.395 E(ANGL)=388.740 | | E(DIHE)=4083.477 E(IMPR)=94.211 E(VDW )=1940.923 E(ELEC)=-33300.157 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=72.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-25929.445 grad(E)=0.507 E(BOND)=788.475 E(ANGL)=388.712 | | E(DIHE)=4083.464 E(IMPR)=94.279 E(VDW )=1941.161 E(ELEC)=-33300.541 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=72.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-25930.024 grad(E)=0.607 E(BOND)=789.072 E(ANGL)=388.634 | | E(DIHE)=4083.465 E(IMPR)=94.375 E(VDW )=1942.151 E(ELEC)=-33302.737 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=72.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-25930.040 grad(E)=0.516 E(BOND)=788.967 E(ANGL)=388.631 | | E(DIHE)=4083.464 E(IMPR)=94.301 E(VDW )=1942.008 E(ELEC)=-33302.425 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=72.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-25930.727 grad(E)=0.386 E(BOND)=789.702 E(ANGL)=388.682 | | E(DIHE)=4083.345 E(IMPR)=94.249 E(VDW )=1942.874 E(ELEC)=-33304.551 | | E(HARM)=0.000 E(CDIH)=2.889 E(NCS )=0.000 E(NOE )=72.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-25930.743 grad(E)=0.445 E(BOND)=789.863 E(ANGL)=388.708 | | E(DIHE)=4083.326 E(IMPR)=94.295 E(VDW )=1943.033 E(ELEC)=-33304.935 | | E(HARM)=0.000 E(CDIH)=2.888 E(NCS )=0.000 E(NOE )=72.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-25931.414 grad(E)=0.337 E(BOND)=790.342 E(ANGL)=388.588 | | E(DIHE)=4083.183 E(IMPR)=94.346 E(VDW )=1943.719 E(ELEC)=-33306.454 | | E(HARM)=0.000 E(CDIH)=2.844 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-25931.469 grad(E)=0.432 E(BOND)=790.590 E(ANGL)=388.584 | | E(DIHE)=4083.134 E(IMPR)=94.439 E(VDW )=1943.984 E(ELEC)=-33307.029 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=71.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-25932.022 grad(E)=0.600 E(BOND)=790.764 E(ANGL)=388.398 | | E(DIHE)=4082.973 E(IMPR)=94.505 E(VDW )=1944.838 E(ELEC)=-33308.234 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=71.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-25932.044 grad(E)=0.497 E(BOND)=790.708 E(ANGL)=388.413 | | E(DIHE)=4082.999 E(IMPR)=94.429 E(VDW )=1944.696 E(ELEC)=-33308.037 | | E(HARM)=0.000 E(CDIH)=2.859 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-25932.598 grad(E)=0.478 E(BOND)=790.789 E(ANGL)=388.418 | | E(DIHE)=4082.992 E(IMPR)=94.256 E(VDW )=1945.429 E(ELEC)=-33309.161 | | E(HARM)=0.000 E(CDIH)=2.905 E(NCS )=0.000 E(NOE )=71.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-25932.599 grad(E)=0.461 E(BOND)=790.782 E(ANGL)=388.415 | | E(DIHE)=4082.992 E(IMPR)=94.251 E(VDW )=1945.403 E(ELEC)=-33309.122 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=71.776 | | E(COUP)=0.000 E(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 =-25933.080 grad(E)=0.485 E(BOND)=790.774 E(ANGL)=388.565 | | E(DIHE)=4083.041 E(IMPR)=94.225 E(VDW )=1945.964 E(ELEC)=-33310.208 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=71.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-25933.080 grad(E)=0.487 E(BOND)=790.775 E(ANGL)=388.566 | | E(DIHE)=4083.041 E(IMPR)=94.227 E(VDW )=1945.967 E(ELEC)=-33310.214 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=71.679 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-25933.643 grad(E)=0.356 E(BOND)=790.572 E(ANGL)=388.679 | | E(DIHE)=4083.068 E(IMPR)=94.106 E(VDW )=1946.462 E(ELEC)=-33310.952 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=71.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-25933.660 grad(E)=0.418 E(BOND)=790.557 E(ANGL)=388.719 | | E(DIHE)=4083.075 E(IMPR)=94.131 E(VDW )=1946.566 E(ELEC)=-33311.104 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=71.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-25934.224 grad(E)=0.316 E(BOND)=790.103 E(ANGL)=388.663 | | E(DIHE)=4083.084 E(IMPR)=93.965 E(VDW )=1946.955 E(ELEC)=-33311.337 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=71.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-25934.306 grad(E)=0.428 E(BOND)=789.926 E(ANGL)=388.677 | | E(DIHE)=4083.093 E(IMPR)=93.968 E(VDW )=1947.175 E(ELEC)=-33311.463 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=71.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-25934.652 grad(E)=0.699 E(BOND)=789.139 E(ANGL)=388.542 | | E(DIHE)=4083.124 E(IMPR)=94.022 E(VDW )=1947.659 E(ELEC)=-33311.421 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=71.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-25934.747 grad(E)=0.459 E(BOND)=789.348 E(ANGL)=388.560 | | E(DIHE)=4083.113 E(IMPR)=93.873 E(VDW )=1947.503 E(ELEC)=-33311.436 | | E(HARM)=0.000 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=71.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-25935.253 grad(E)=0.357 E(BOND)=788.896 E(ANGL)=388.404 | | E(DIHE)=4083.121 E(IMPR)=93.796 E(VDW )=1947.719 E(ELEC)=-33311.414 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=71.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-25935.264 grad(E)=0.411 E(BOND)=788.837 E(ANGL)=388.389 | | E(DIHE)=4083.124 E(IMPR)=93.823 E(VDW )=1947.758 E(ELEC)=-33311.410 | | E(HARM)=0.000 E(CDIH)=2.898 E(NCS )=0.000 E(NOE )=71.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-25935.763 grad(E)=0.360 E(BOND)=788.876 E(ANGL)=388.270 | | E(DIHE)=4083.076 E(IMPR)=93.889 E(VDW )=1947.980 E(ELEC)=-33311.992 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=71.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-25935.788 grad(E)=0.445 E(BOND)=788.915 E(ANGL)=388.256 | | E(DIHE)=4083.064 E(IMPR)=93.969 E(VDW )=1948.044 E(ELEC)=-33312.154 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=71.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-25936.209 grad(E)=0.492 E(BOND)=789.445 E(ANGL)=388.212 | | E(DIHE)=4083.023 E(IMPR)=94.205 E(VDW )=1948.312 E(ELEC)=-33313.503 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=71.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-25936.226 grad(E)=0.404 E(BOND)=789.337 E(ANGL)=388.208 | | E(DIHE)=4083.029 E(IMPR)=94.113 E(VDW )=1948.266 E(ELEC)=-33313.279 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=71.259 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-25936.665 grad(E)=0.353 E(BOND)=789.662 E(ANGL)=388.092 | | E(DIHE)=4083.048 E(IMPR)=94.027 E(VDW )=1948.428 E(ELEC)=-33314.070 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=71.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-25936.684 grad(E)=0.430 E(BOND)=789.767 E(ANGL)=388.078 | | E(DIHE)=4083.054 E(IMPR)=94.054 E(VDW )=1948.469 E(ELEC)=-33314.267 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=71.284 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-25937.028 grad(E)=0.543 E(BOND)=790.181 E(ANGL)=387.995 | | E(DIHE)=4083.095 E(IMPR)=94.030 E(VDW )=1948.604 E(ELEC)=-33315.140 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=71.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-25937.051 grad(E)=0.428 E(BOND)=790.084 E(ANGL)=388.001 | | E(DIHE)=4083.086 E(IMPR)=93.973 E(VDW )=1948.576 E(ELEC)=-33314.968 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=71.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-25937.533 grad(E)=0.281 E(BOND)=790.408 E(ANGL)=387.971 | | E(DIHE)=4083.100 E(IMPR)=93.851 E(VDW )=1948.677 E(ELEC)=-33315.737 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=71.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-25937.591 grad(E)=0.359 E(BOND)=790.621 E(ANGL)=387.991 | | E(DIHE)=4083.110 E(IMPR)=93.862 E(VDW )=1948.729 E(ELEC)=-33316.108 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=71.391 | | 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= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-25938.088 grad(E)=0.305 E(BOND)=791.027 E(ANGL)=388.004 | | E(DIHE)=4083.004 E(IMPR)=93.757 E(VDW )=1948.896 E(ELEC)=-33317.037 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=71.440 | | 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= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-25938.139 grad(E)=0.408 E(BOND)=791.262 E(ANGL)=388.043 | | E(DIHE)=4082.962 E(IMPR)=93.773 E(VDW )=1948.971 E(ELEC)=-33317.438 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=71.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-25938.425 grad(E)=0.645 E(BOND)=791.760 E(ANGL)=388.096 | | E(DIHE)=4082.836 E(IMPR)=93.856 E(VDW )=1949.210 E(ELEC)=-33318.589 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=71.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-25938.510 grad(E)=0.419 E(BOND)=791.568 E(ANGL)=388.059 | | E(DIHE)=4082.876 E(IMPR)=93.711 E(VDW )=1949.131 E(ELEC)=-33318.219 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=71.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-25938.937 grad(E)=0.335 E(BOND)=791.495 E(ANGL)=387.935 | | E(DIHE)=4082.864 E(IMPR)=93.685 E(VDW )=1949.255 E(ELEC)=-33318.595 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=71.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-25938.947 grad(E)=0.388 E(BOND)=791.498 E(ANGL)=387.924 | | E(DIHE)=4082.863 E(IMPR)=93.714 E(VDW )=1949.278 E(ELEC)=-33318.661 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=71.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.076 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.236 E(NOE)= 2.780 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.717 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.217 E(NOE)= 2.350 ========== spectrum 1 restraint 1617 ========== set-i-atoms 82 ALA HB1 82 ALA HB2 82 ALA HB3 set-j-atoms 325 GLN HB1 325 GLN HB2 R= 3.733 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.223 E(NOE)= 2.482 ========== spectrum 1 restraint 1663 ========== set-i-atoms 322 THR HA set-j-atoms 322 THR HB R= 2.845 NOE= 0.00 (- 0.00/+ 2.56) Delta= -0.285 E(NOE)= 4.071 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.049 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.209 E(NOE)= 2.175 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.741 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.241 E(NOE)= 2.913 ========== spectrum 1 restraint 3263 ========== set-i-atoms 25 GLN HB1 25 GLN HB2 set-j-atoms 382 ALA HB1 382 ALA HB2 382 ALA HB3 R= 3.751 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.241 E(NOE)= 2.892 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 7 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 7 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.406 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.196 E(NOE)= 1.928 ========== spectrum 1 restraint 157 ========== set-i-atoms 47 GLU HN set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 5.590 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.110 E(NOE)= 0.607 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.076 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.236 E(NOE)= 2.780 ========== spectrum 1 restraint 533 ========== set-i-atoms 45 SER HA set-j-atoms 46 LYS HE2 R= 5.486 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.106 E(NOE)= 0.558 ========== spectrum 1 restraint 556 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HB2 R= 5.682 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.182 E(NOE)= 1.658 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.612 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.112 E(NOE)= 0.629 ========== spectrum 1 restraint 962 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.058 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.158 E(NOE)= 1.251 ========== spectrum 1 restraint 1107 ========== set-i-atoms 41 PRO HD2 set-j-atoms 44 ARG HN R= 5.640 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.140 E(NOE)= 0.978 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.348 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.128 E(NOE)= 0.814 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.717 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.217 E(NOE)= 2.350 ========== spectrum 1 restraint 1533 ========== set-i-atoms 14 ARG HE set-j-atoms 38 TRP HH2 R= 5.454 NOE= 0.00 (- 0.00/+ 5.29) Delta= -0.164 E(NOE)= 1.351 ========== spectrum 1 restraint 1581 ========== set-i-atoms 17 HIS HE1 set-j-atoms 19 GLU HB2 R= 5.102 NOE= 0.00 (- 0.00/+ 4.99) Delta= -0.112 E(NOE)= 0.626 ========== 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)= 0.596 ========== 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= 3.733 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.223 E(NOE)= 2.482 ========== spectrum 1 restraint 1638 ========== set-i-atoms 18 TYR HE1 18 TYR HE2 set-j-atoms 362 LEU HG R= 5.099 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.149 E(NOE)= 1.113 ========== spectrum 1 restraint 1663 ========== set-i-atoms 322 THR HA set-j-atoms 322 THR HB R= 2.845 NOE= 0.00 (- 0.00/+ 2.56) Delta= -0.285 E(NOE)= 4.071 ========== spectrum 1 restraint 1837 ========== set-i-atoms 319 GLU HG1 319 GLU HG2 set-j-atoms 321 ALA HB1 321 ALA HB2 321 ALA HB3 R= 4.234 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.134 E(NOE)= 0.893 ========== spectrum 1 restraint 1895 ========== set-i-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.070 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.170 E(NOE)= 1.453 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.049 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.209 E(NOE)= 2.175 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.626 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.126 E(NOE)= 0.794 ========== spectrum 1 restraint 2176 ========== set-i-atoms 345 SER HA set-j-atoms 346 LYS HE2 R= 5.482 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 2188 ========== set-i-atoms 347 GLU HG1 set-j-atoms 348 GLN HN R= 4.678 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 2203 ========== set-i-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 set-j-atoms 349 MET HB2 R= 5.638 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.138 E(NOE)= 0.952 ========== spectrum 1 restraint 2209 ========== set-i-atoms 348 GLN HN set-j-atoms 349 MET HG1 R= 5.629 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.129 E(NOE)= 0.833 ========== spectrum 1 restraint 2559 ========== set-i-atoms 313 PHE HE1 313 PHE HE2 set-j-atoms 314 ARG HD1 314 ARG HD2 R= 5.573 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.389 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.179 E(NOE)= 1.596 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.352 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.132 E(NOE)= 0.874 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.361 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.131 E(NOE)= 0.859 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.741 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.241 E(NOE)= 2.913 ========== spectrum 1 restraint 3176 ========== set-i-atoms 24 PRO HG1 set-j-atoms 358 PHE HE1 358 PHE HE2 R= 4.801 NOE= 0.00 (- 0.00/+ 4.68) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.465 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.125 E(NOE)= 0.786 ========== spectrum 1 restraint 3263 ========== set-i-atoms 25 GLN HB1 25 GLN HB2 set-j-atoms 382 ALA HB1 382 ALA HB2 382 ALA HB3 R= 3.751 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.241 E(NOE)= 2.892 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.109 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.159 E(NOE)= 1.261 ========== spectrum 1 restraint 3613 ========== set-i-atoms 51 GLU HN set-j-atoms 51 GLU HG1 51 GLU HG2 R= 3.768 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.178 E(NOE)= 1.584 ========== spectrum 1 restraint 3925 ========== set-i-atoms 346 LYS HE1 346 LYS HE2 set-j-atoms 347 GLU HN R= 5.444 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.104 E(NOE)= 0.536 ========== spectrum 1 restraint 3938 ========== set-i-atoms 351 GLU HN set-j-atoms 351 GLU HG1 351 GLU HG2 R= 3.774 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.184 E(NOE)= 1.690 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 36 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 36 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 36.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.187706E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.422 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.421671 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 11 N | 11 CA ) 1.404 1.458 -0.054 0.718 250.000 ( 18 N | 18 CA ) 1.407 1.458 -0.051 0.658 250.000 ( 19 N | 19 CA ) 1.405 1.458 -0.053 0.692 250.000 ( 37 CD | 37 NE2 ) 1.276 1.328 -0.052 0.673 250.000 ( 39 CG | 39 CD1 ) 1.458 1.521 -0.063 0.992 250.000 ( 337 CD | 337 NE2 ) 1.277 1.328 -0.051 0.658 250.000 ( 339 CG | 339 CD1 ) 1.465 1.521 -0.056 0.796 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177570E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 HH11| 10 NH1 | 10 HH12) 112.716 120.002 -7.285 0.808 50.000 ( 11 HN | 11 N | 11 CA ) 113.368 119.237 -5.869 0.525 50.000 ( 11 CB | 11 CG | 11 HG ) 100.090 109.249 -9.159 1.278 50.000 ( 14 HA | 14 CA | 14 C ) 103.445 108.991 -5.547 0.469 50.000 ( 14 CB | 14 CA | 14 C ) 115.998 110.109 5.889 2.641 250.000 ( 14 HH11| 14 NH1 | 14 HH12) 114.791 120.002 -5.210 0.414 50.000 ( 25 CA | 25 CB | 25 HB1 ) 103.526 109.283 -5.757 0.505 50.000 ( 39 CG | 39 CD1 | 39 HD13) 103.633 109.473 -5.839 0.519 50.000 ( 40 HH11| 40 NH1 | 40 HH12) 114.497 120.002 -5.505 0.462 50.000 ( 40 HH21| 40 NH2 | 40 HH22) 114.400 120.002 -5.602 0.478 50.000 ( 46 HE2 | 46 CE | 46 NZ ) 114.373 108.939 5.434 0.450 50.000 ( 49 CG | 49 SD | 49 CE ) 94.809 100.899 -6.090 2.824 250.000 ( 84 N | 84 CA | 84 HA ) 99.749 108.051 -8.301 1.050 50.000 ( 84 N | 84 CA | 84 CB ) 117.569 110.476 7.093 3.831 250.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.822 120.002 -5.179 0.409 50.000 ( 301 HN | 301 N | 301 CA ) 114.194 119.730 -5.535 0.467 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 113.701 120.002 -6.301 0.605 50.000 ( 311 HN | 311 N | 311 CA ) 113.462 119.237 -5.775 0.508 50.000 ( 311 CB | 311 CG | 311 HG ) 100.365 109.249 -8.883 1.202 50.000 ( 322 N | 322 CA | 322 CB ) 104.497 111.488 -6.991 3.722 250.000 ( 322 CA | 322 CB | 322 HB ) 98.100 108.278 -10.178 1.578 50.000 ( 322 CA | 322 CB | 322 CG2 ) 116.181 110.488 5.693 2.468 250.000 ( 325 CA | 325 CB | 325 HB1 ) 103.947 109.283 -5.336 0.434 50.000 ( 332 HH21| 332 NH2 | 332 HH22) 114.799 120.002 -5.202 0.412 50.000 ( 336 CB | 336 CA | 336 C ) 115.519 110.109 5.410 2.229 250.000 ( 339 CG | 339 CD1 | 339 HD13) 103.708 109.473 -5.765 0.506 50.000 ( 346 HE2 | 346 CE | 346 NZ ) 115.848 108.939 6.909 0.727 50.000 ( 349 CB | 349 CG | 349 HG2 ) 114.038 108.724 5.315 0.430 50.000 ( 355 CA | 355 CB | 355 HB1 ) 103.017 109.283 -6.267 0.598 50.000 ( 374 HH21| 374 NH2 | 374 HH22) 114.684 120.002 -5.317 0.431 50.000 ( 384 N | 384 CA | 384 HA ) 100.310 108.051 -7.741 0.913 50.000 ( 384 N | 384 CA | 384 CB ) 117.242 110.476 6.765 3.486 250.000 ( 390 N | 390 CA | 390 HA ) 102.390 108.051 -5.661 0.488 50.000 ( 390 CA | 390 CB | 390 CG ) 119.663 114.059 5.605 2.392 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 34 RMS deviation= 1.192 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.19175 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 34.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 13 CA | 13 C | 14 N | 14 CA ) -174.747 180.000 -5.253 0.841 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 174.722 180.000 5.278 0.848 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 174.765 180.000 5.235 0.835 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) 171.398 180.000 8.602 2.254 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.121 180.000 6.879 1.441 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 173.979 180.000 6.021 1.104 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.517 180.000 -5.483 0.916 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) 173.886 180.000 6.114 1.139 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 173.420 180.000 6.580 1.319 100.000 0 ( 321 CA | 321 C | 322 N | 322 CA ) -174.283 180.000 -5.717 0.996 100.000 0 ( 344 CA | 344 C | 345 N | 345 CA ) 173.498 180.000 6.502 1.288 100.000 0 ( 345 CA | 345 C | 346 N | 346 CA ) -166.823 180.000 -13.177 5.289 100.000 0 ( 348 CA | 348 C | 349 N | 349 CA ) 173.044 180.000 6.956 1.474 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 172.184 180.000 7.816 1.861 100.000 0 ( 362 CA | 362 C | 363 N | 363 CA ) 173.713 180.000 6.287 1.204 100.000 0 ( 377 CA | 377 C | 378 N | 378 CA ) -173.149 180.000 -6.851 1.430 100.000 0 ( 379 CA | 379 C | 380 N | 380 CA ) 173.178 180.000 6.822 1.418 100.000 0 ( 391 CA | 391 C | 392 N | 392 CA ) 172.793 180.000 7.207 1.582 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 18 RMS deviation= 1.195 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.19498 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 18.0000 (real) X-PLOR> X-PLOR> if ($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 7363 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7363 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 354689 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6768.834 grad(E)=3.003 E(BOND)=75.444 E(ANGL)=329.822 | | E(DIHE)=816.573 E(IMPR)=93.714 E(VDW )=-817.569 E(ELEC)=-7341.255 | | E(HARM)=0.000 E(CDIH)=2.860 E(NCS )=0.000 E(NOE )=71.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7363 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_18.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= 7363 current= 0 HEAP: maximum use= 3131775 current use= 822672 X-PLOR: total CPU time= 1526.4600 s X-PLOR: entry time at 16:27:59 21-Dec-05 X-PLOR: exit time at 16:53:27 21-Dec-05