XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 21-Dec-05 16:24:06 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_9.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_9.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_9.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_9.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_9.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -4914.68 COOR>REMARK E-NOE_restraints: 148.127 COOR>REMARK E-CDIH_restraints: 5.51704 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.70028E-02 COOR>REMARK RMS-CDIH_restraints: 0.585678 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 11 72 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:21:18 created by user: COOR>ATOM 1 HA1 GLY 1 3.406 -1.798 1.477 1.00 37.11 COOR>ATOM 2 HA2 GLY 1 3.503 -0.998 -0.085 1.00 37.11 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 19:28:15 $ X-PLOR>!$RCSfile: waterrefine9.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.106000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 2.111000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.617000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.428000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.405000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.489000 X-PLOR>evaluate ($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= 2959(MAXA= 36000) NBOND= 2983(MAXB= 36000) NTHETA= 5391(MAXT= 36000) NGRP= 196(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3607(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 5607(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3055(MAXA= 36000) NBOND= 3047(MAXB= 36000) NTHETA= 5423(MAXT= 36000) NGRP= 228(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3703(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 5639(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3106(MAXA= 36000) NBOND= 3081(MAXB= 36000) NTHETA= 5440(MAXT= 36000) NGRP= 245(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3513(MAXB= 36000) NTHETA= 5656(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3130(MAXA= 36000) NBOND= 3097(MAXB= 36000) NTHETA= 5448(MAXT= 36000) NGRP= 253(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3778(MAXA= 36000) NBOND= 3529(MAXB= 36000) NTHETA= 5664(MAXT= 36000) NGRP= 469(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3277(MAXA= 36000) NBOND= 3195(MAXB= 36000) NTHETA= 5497(MAXT= 36000) NGRP= 302(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3925(MAXA= 36000) NBOND= 3627(MAXB= 36000) NTHETA= 5713(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3454(MAXA= 36000) NBOND= 3313(MAXB= 36000) NTHETA= 5556(MAXT= 36000) NGRP= 361(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4102(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 5772(MAXT= 36000) NGRP= 577(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3529(MAXA= 36000) NBOND= 3363(MAXB= 36000) NTHETA= 5581(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4177(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 5797(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3535(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 5583(MAXT= 36000) NGRP= 388(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4183(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 5799(MAXT= 36000) NGRP= 604(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3553(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 5589(MAXT= 36000) NGRP= 394(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4201(MAXA= 36000) NBOND= 3811(MAXB= 36000) NTHETA= 5805(MAXT= 36000) NGRP= 610(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3571(MAXA= 36000) NBOND= 3391(MAXB= 36000) NTHETA= 5595(MAXT= 36000) NGRP= 400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4219(MAXA= 36000) NBOND= 3823(MAXB= 36000) NTHETA= 5811(MAXT= 36000) NGRP= 616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3586(MAXA= 36000) NBOND= 3401(MAXB= 36000) NTHETA= 5600(MAXT= 36000) NGRP= 405(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4234(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 5816(MAXT= 36000) NGRP= 621(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3628(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 5614(MAXT= 36000) NGRP= 419(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4276(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 5830(MAXT= 36000) NGRP= 635(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3628(MAXA= 36000) NBOND= 3429(MAXB= 36000) NTHETA= 5614(MAXT= 36000) NGRP= 419(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4276(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 5830(MAXT= 36000) NGRP= 635(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3646(MAXA= 36000) NBOND= 3441(MAXB= 36000) NTHETA= 5620(MAXT= 36000) NGRP= 425(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4294(MAXA= 36000) NBOND= 3873(MAXB= 36000) NTHETA= 5836(MAXT= 36000) NGRP= 641(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3856(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 5690(MAXT= 36000) NGRP= 495(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4504(MAXA= 36000) NBOND= 4013(MAXB= 36000) NTHETA= 5906(MAXT= 36000) NGRP= 711(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4036(MAXA= 36000) NBOND= 3701(MAXB= 36000) NTHETA= 5750(MAXT= 36000) NGRP= 555(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4684(MAXA= 36000) NBOND= 4133(MAXB= 36000) NTHETA= 5966(MAXT= 36000) NGRP= 771(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4120(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 5778(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4768(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 5994(MAXT= 36000) NGRP= 799(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4282(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 5832(MAXT= 36000) NGRP= 637(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4345(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 5853(MAXT= 36000) NGRP= 658(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4993(MAXA= 36000) NBOND= 4339(MAXB= 36000) NTHETA= 6069(MAXT= 36000) NGRP= 874(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4366(MAXA= 36000) NBOND= 3921(MAXB= 36000) NTHETA= 5860(MAXT= 36000) NGRP= 665(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5014(MAXA= 36000) NBOND= 4353(MAXB= 36000) NTHETA= 6076(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4519(MAXA= 36000) NBOND= 4023(MAXB= 36000) NTHETA= 5911(MAXT= 36000) NGRP= 716(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5167(MAXA= 36000) NBOND= 4455(MAXB= 36000) NTHETA= 6127(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4750(MAXA= 36000) NBOND= 4177(MAXB= 36000) NTHETA= 5988(MAXT= 36000) NGRP= 793(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5398(MAXA= 36000) NBOND= 4609(MAXB= 36000) NTHETA= 6204(MAXT= 36000) NGRP= 1009(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4933(MAXA= 36000) NBOND= 4299(MAXB= 36000) NTHETA= 6049(MAXT= 36000) NGRP= 854(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5581(MAXA= 36000) NBOND= 4731(MAXB= 36000) NTHETA= 6265(MAXT= 36000) NGRP= 1070(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5107(MAXA= 36000) NBOND= 4415(MAXB= 36000) NTHETA= 6107(MAXT= 36000) NGRP= 912(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5755(MAXA= 36000) NBOND= 4847(MAXB= 36000) NTHETA= 6323(MAXT= 36000) NGRP= 1128(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 6119(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4871(MAXB= 36000) NTHETA= 6335(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 6119(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4871(MAXB= 36000) NTHETA= 6335(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 6119(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4871(MAXB= 36000) NTHETA= 6335(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 6119(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4871(MAXB= 36000) NTHETA= 6335(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 6119(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4871(MAXB= 36000) NTHETA= 6335(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5143(MAXA= 36000) NBOND= 4439(MAXB= 36000) NTHETA= 6119(MAXT= 36000) NGRP= 924(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5791(MAXA= 36000) NBOND= 4871(MAXB= 36000) NTHETA= 6335(MAXT= 36000) NGRP= 1140(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5173(MAXA= 36000) NBOND= 4459(MAXB= 36000) NTHETA= 6129(MAXT= 36000) NGRP= 934(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5821(MAXA= 36000) NBOND= 4891(MAXB= 36000) NTHETA= 6345(MAXT= 36000) NGRP= 1150(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5404(MAXA= 36000) NBOND= 4613(MAXB= 36000) NTHETA= 6206(MAXT= 36000) NGRP= 1011(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6052(MAXA= 36000) NBOND= 5045(MAXB= 36000) NTHETA= 6422(MAXT= 36000) NGRP= 1227(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5530(MAXA= 36000) NBOND= 4697(MAXB= 36000) NTHETA= 6248(MAXT= 36000) NGRP= 1053(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6178(MAXA= 36000) NBOND= 5129(MAXB= 36000) NTHETA= 6464(MAXT= 36000) NGRP= 1269(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5533(MAXA= 36000) NBOND= 4699(MAXB= 36000) NTHETA= 6249(MAXT= 36000) NGRP= 1054(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6181(MAXA= 36000) NBOND= 5131(MAXB= 36000) NTHETA= 6465(MAXT= 36000) NGRP= 1270(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5746(MAXA= 36000) NBOND= 4841(MAXB= 36000) NTHETA= 6320(MAXT= 36000) NGRP= 1125(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6394(MAXA= 36000) NBOND= 5273(MAXB= 36000) NTHETA= 6536(MAXT= 36000) NGRP= 1341(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5827(MAXA= 36000) NBOND= 4895(MAXB= 36000) NTHETA= 6347(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6475(MAXA= 36000) NBOND= 5327(MAXB= 36000) NTHETA= 6563(MAXT= 36000) NGRP= 1368(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5962(MAXA= 36000) NBOND= 4985(MAXB= 36000) NTHETA= 6392(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6610(MAXA= 36000) NBOND= 5417(MAXB= 36000) NTHETA= 6608(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6073(MAXA= 36000) NBOND= 5059(MAXB= 36000) NTHETA= 6429(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6721(MAXA= 36000) NBOND= 5491(MAXB= 36000) NTHETA= 6645(MAXT= 36000) NGRP= 1450(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6286(MAXA= 36000) NBOND= 5201(MAXB= 36000) NTHETA= 6500(MAXT= 36000) NGRP= 1305(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6328(MAXA= 36000) NBOND= 5229(MAXB= 36000) NTHETA= 6514(MAXT= 36000) NGRP= 1319(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6976(MAXA= 36000) NBOND= 5661(MAXB= 36000) NTHETA= 6730(MAXT= 36000) NGRP= 1535(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6490(MAXA= 36000) NBOND= 5337(MAXB= 36000) NTHETA= 6568(MAXT= 36000) NGRP= 1373(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7138(MAXA= 36000) NBOND= 5769(MAXB= 36000) NTHETA= 6784(MAXT= 36000) NGRP= 1589(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6511(MAXA= 36000) NBOND= 5351(MAXB= 36000) NTHETA= 6575(MAXT= 36000) NGRP= 1380(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7159(MAXA= 36000) NBOND= 5783(MAXB= 36000) NTHETA= 6791(MAXT= 36000) NGRP= 1596(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5451(MAXB= 36000) NTHETA= 6625(MAXT= 36000) NGRP= 1430(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7309(MAXA= 36000) NBOND= 5883(MAXB= 36000) NTHETA= 6841(MAXT= 36000) NGRP= 1646(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6862(MAXA= 36000) NBOND= 5585(MAXB= 36000) NTHETA= 6692(MAXT= 36000) NGRP= 1497(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7510(MAXA= 36000) NBOND= 6017(MAXB= 36000) NTHETA= 6908(MAXT= 36000) NGRP= 1713(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5621(MAXB= 36000) NTHETA= 6710(MAXT= 36000) NGRP= 1515(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7564(MAXA= 36000) NBOND= 6053(MAXB= 36000) NTHETA= 6926(MAXT= 36000) NGRP= 1731(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5621(MAXB= 36000) NTHETA= 6710(MAXT= 36000) NGRP= 1515(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7564(MAXA= 36000) NBOND= 6053(MAXB= 36000) NTHETA= 6926(MAXT= 36000) NGRP= 1731(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5621(MAXB= 36000) NTHETA= 6710(MAXT= 36000) NGRP= 1515(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7564(MAXA= 36000) NBOND= 6053(MAXB= 36000) NTHETA= 6926(MAXT= 36000) NGRP= 1731(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5621(MAXB= 36000) NTHETA= 6710(MAXT= 36000) NGRP= 1515(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7564(MAXA= 36000) NBOND= 6053(MAXB= 36000) NTHETA= 6926(MAXT= 36000) NGRP= 1731(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5621(MAXB= 36000) NTHETA= 6710(MAXT= 36000) NGRP= 1515(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7564(MAXA= 36000) NBOND= 6053(MAXB= 36000) NTHETA= 6926(MAXT= 36000) NGRP= 1731(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5621(MAXB= 36000) NTHETA= 6710(MAXT= 36000) NGRP= 1515(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7564(MAXA= 36000) NBOND= 6053(MAXB= 36000) NTHETA= 6926(MAXT= 36000) NGRP= 1731(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5621(MAXB= 36000) NTHETA= 6710(MAXT= 36000) NGRP= 1515(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7564(MAXA= 36000) NBOND= 6053(MAXB= 36000) NTHETA= 6926(MAXT= 36000) NGRP= 1731(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6958(MAXA= 36000) NBOND= 5649(MAXB= 36000) NTHETA= 6724(MAXT= 36000) NGRP= 1529(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7606(MAXA= 36000) NBOND= 6081(MAXB= 36000) NTHETA= 6940(MAXT= 36000) NGRP= 1745(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6958(MAXA= 36000) NBOND= 5649(MAXB= 36000) NTHETA= 6724(MAXT= 36000) NGRP= 1529(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7606(MAXA= 36000) NBOND= 6081(MAXB= 36000) NTHETA= 6940(MAXT= 36000) NGRP= 1745(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6958(MAXA= 36000) NBOND= 5649(MAXB= 36000) NTHETA= 6724(MAXT= 36000) NGRP= 1529(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7606(MAXA= 36000) NBOND= 6081(MAXB= 36000) NTHETA= 6940(MAXT= 36000) NGRP= 1745(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6967(MAXA= 36000) NBOND= 5655(MAXB= 36000) NTHETA= 6727(MAXT= 36000) NGRP= 1532(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7615(MAXA= 36000) NBOND= 6087(MAXB= 36000) NTHETA= 6943(MAXT= 36000) NGRP= 1748(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7123(MAXA= 36000) NBOND= 5759(MAXB= 36000) NTHETA= 6779(MAXT= 36000) NGRP= 1584(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7771(MAXA= 36000) NBOND= 6191(MAXB= 36000) NTHETA= 6995(MAXT= 36000) NGRP= 1800(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7135(MAXA= 36000) NBOND= 5767(MAXB= 36000) NTHETA= 6783(MAXT= 36000) NGRP= 1588(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7783(MAXA= 36000) NBOND= 6199(MAXB= 36000) NTHETA= 6999(MAXT= 36000) NGRP= 1804(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7135(MAXA= 36000) NBOND= 5767(MAXB= 36000) NTHETA= 6783(MAXT= 36000) NGRP= 1588(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7783(MAXA= 36000) NBOND= 6199(MAXB= 36000) NTHETA= 6999(MAXT= 36000) NGRP= 1804(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7174(MAXA= 36000) NBOND= 5793(MAXB= 36000) NTHETA= 6796(MAXT= 36000) NGRP= 1601(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7822(MAXA= 36000) NBOND= 6225(MAXB= 36000) NTHETA= 7012(MAXT= 36000) NGRP= 1817(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 7324(MAXA= 36000) NBOND= 5893(MAXB= 36000) NTHETA= 6846(MAXT= 36000) NGRP= 1651(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7972(MAXA= 36000) NBOND= 6325(MAXB= 36000) NTHETA= 7062(MAXT= 36000) NGRP= 1867(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7324(MAXA= 36000) NBOND= 5893(MAXB= 36000) NTHETA= 6846(MAXT= 36000) NGRP= 1651(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7972(MAXA= 36000) NBOND= 6325(MAXB= 36000) NTHETA= 7062(MAXT= 36000) NGRP= 1867(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7333(MAXA= 36000) NBOND= 5899(MAXB= 36000) NTHETA= 6849(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7981(MAXA= 36000) NBOND= 6331(MAXB= 36000) NTHETA= 7065(MAXT= 36000) NGRP= 1870(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7453(MAXA= 36000) NBOND= 5979(MAXB= 36000) NTHETA= 6889(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8101(MAXA= 36000) NBOND= 6411(MAXB= 36000) NTHETA= 7105(MAXT= 36000) NGRP= 1910(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7453(MAXA= 36000) NBOND= 5979(MAXB= 36000) NTHETA= 6889(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8101(MAXA= 36000) NBOND= 6411(MAXB= 36000) NTHETA= 7105(MAXT= 36000) NGRP= 1910(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7453(MAXA= 36000) NBOND= 5979(MAXB= 36000) NTHETA= 6889(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8101(MAXA= 36000) NBOND= 6411(MAXB= 36000) NTHETA= 7105(MAXT= 36000) NGRP= 1910(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7453(MAXA= 36000) NBOND= 5979(MAXB= 36000) NTHETA= 6889(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8101(MAXA= 36000) NBOND= 6411(MAXB= 36000) NTHETA= 7105(MAXT= 36000) NGRP= 1910(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7453(MAXA= 36000) NBOND= 5979(MAXB= 36000) NTHETA= 6889(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8101(MAXA= 36000) NBOND= 6411(MAXB= 36000) NTHETA= 7105(MAXT= 36000) NGRP= 1910(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7453(MAXA= 36000) NBOND= 5979(MAXB= 36000) NTHETA= 6889(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) VECTOR: minimum of selected elements = 2942.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 7453(MAXA= 36000) NBOND= 5979(MAXB= 36000) NTHETA= 6889(MAXT= 36000) NGRP= 1694(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2941 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 3 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 6 atoms have been selected out of 7453 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 7453 SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7453 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 7453 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7453 %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 7453 %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 7453 %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 7453 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 7453 %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 7453 %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 7453 %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 7453 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7453 %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 7453 %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 7453 %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 7453 %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 7453 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7453 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7453 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7453 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4512 atoms have been selected out of 7453 SELRPN: 4512 atoms have been selected out of 7453 SELRPN: 4512 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7453 SELRPN: 2941 atoms have been selected out of 7453 SELRPN: 2941 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 13536 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20977 exclusions, 7575 interactions(1-4) and 13402 GB exclusions NBONDS: found 790255 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15065.214 grad(E)=10.023 E(BOND)=3.018 E(ANGL)=6.724 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=916.178 E(ELEC)=-17320.374 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15156.212 grad(E)=8.733 E(BOND)=6.585 E(ANGL)=12.009 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=908.333 E(ELEC)=-17412.380 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15344.212 grad(E)=7.721 E(BOND)=117.008 E(ANGL)=170.830 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=874.080 E(ELEC)=-17835.371 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15550.109 grad(E)=6.217 E(BOND)=269.580 E(ANGL)=76.785 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=848.733 E(ELEC)=-18074.449 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15642.355 grad(E)=6.678 E(BOND)=563.192 E(ANGL)=17.698 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=820.300 E(ELEC)=-18372.786 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15932.264 grad(E)=6.121 E(BOND)=616.790 E(ANGL)=20.920 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=827.729 E(ELEC)=-18726.945 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-16114.229 grad(E)=8.446 E(BOND)=994.758 E(ANGL)=47.305 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=859.017 E(ELEC)=-19344.550 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16575.463 grad(E)=11.372 E(BOND)=815.282 E(ANGL)=124.405 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=928.190 E(ELEC)=-19772.580 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16576.002 grad(E)=11.065 E(BOND)=815.527 E(ANGL)=113.339 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=924.655 E(ELEC)=-19758.764 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-17065.912 grad(E)=9.015 E(BOND)=777.869 E(ANGL)=104.759 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=992.373 E(ELEC)=-20270.154 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-17066.886 grad(E)=8.750 E(BOND)=772.440 E(ANGL)=92.685 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=987.946 E(ELEC)=-20249.198 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17255.521 grad(E)=7.218 E(BOND)=466.523 E(ANGL)=67.998 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=971.061 E(ELEC)=-20090.344 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17266.149 grad(E)=6.168 E(BOND)=507.800 E(ANGL)=43.435 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=973.708 E(ELEC)=-20120.334 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17351.679 grad(E)=5.416 E(BOND)=399.813 E(ANGL)=22.446 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=969.125 E(ELEC)=-20072.304 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17375.354 grad(E)=6.001 E(BOND)=332.263 E(ANGL)=27.984 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=965.721 E(ELEC)=-20030.563 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790431 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17446.724 grad(E)=6.570 E(BOND)=248.537 E(ANGL)=131.914 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=948.431 E(ELEC)=-20104.847 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17451.864 grad(E)=5.895 E(BOND)=262.039 E(ANGL)=94.825 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=951.577 E(ELEC)=-20089.546 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17565.321 grad(E)=5.641 E(BOND)=208.134 E(ANGL)=88.716 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=944.561 E(ELEC)=-20135.972 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-17685.829 grad(E)=7.126 E(BOND)=207.779 E(ANGL)=86.920 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=942.262 E(ELEC)=-20252.031 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-17970.650 grad(E)=7.263 E(BOND)=349.322 E(ANGL)=52.982 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=915.094 E(ELEC)=-20617.289 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17985.313 grad(E)=8.191 E(BOND)=420.613 E(ANGL)=73.356 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=913.654 E(ELEC)=-20722.178 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-17997.189 grad(E)=9.458 E(BOND)=982.882 E(ANGL)=129.105 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=891.007 E(ELEC)=-21329.424 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-18141.714 grad(E)=5.551 E(BOND)=642.609 E(ANGL)=27.063 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=896.115 E(ELEC)=-21036.742 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-18191.977 grad(E)=5.233 E(BOND)=558.504 E(ANGL)=24.861 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=893.514 E(ELEC)=-20998.098 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-18231.596 grad(E)=5.970 E(BOND)=438.009 E(ANGL)=34.908 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=889.191 E(ELEC)=-20922.945 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-18298.363 grad(E)=6.122 E(BOND)=323.103 E(ANGL)=89.351 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=894.904 E(ELEC)=-20934.961 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-18303.256 grad(E)=5.563 E(BOND)=341.898 E(ANGL)=64.518 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=893.447 E(ELEC)=-20932.359 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-18382.770 grad(E)=5.365 E(BOND)=284.867 E(ANGL)=73.697 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=905.891 E(ELEC)=-20976.466 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0013 ----------------------- | Etotal =-18477.194 grad(E)=6.778 E(BOND)=223.921 E(ANGL)=123.629 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=951.512 E(ELEC)=-21105.497 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791171 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-18646.570 grad(E)=6.640 E(BOND)=401.998 E(ANGL)=46.748 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1020.860 E(ELEC)=-21445.416 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-18648.613 grad(E)=6.344 E(BOND)=374.868 E(ANGL)=46.380 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1012.354 E(ELEC)=-21411.455 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-18732.806 grad(E)=6.303 E(BOND)=496.792 E(ANGL)=62.985 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1033.370 E(ELEC)=-21655.194 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-18742.717 grad(E)=5.522 E(BOND)=449.053 E(ANGL)=46.277 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1027.339 E(ELEC)=-21594.627 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-18793.812 grad(E)=5.189 E(BOND)=462.089 E(ANGL)=40.269 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1027.091 E(ELEC)=-21652.502 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-18795.788 grad(E)=5.380 E(BOND)=470.935 E(ANGL)=43.210 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1027.173 E(ELEC)=-21666.346 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-18862.117 grad(E)=5.263 E(BOND)=399.158 E(ANGL)=38.972 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1023.086 E(ELEC)=-21652.574 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-18881.427 grad(E)=6.089 E(BOND)=352.900 E(ANGL)=54.901 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1021.016 E(ELEC)=-21639.485 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-19002.359 grad(E)=5.494 E(BOND)=398.588 E(ANGL)=58.541 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1044.963 E(ELEC)=-21833.692 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-19018.850 grad(E)=6.281 E(BOND)=453.694 E(ANGL)=80.069 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1062.148 E(ELEC)=-21944.002 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-19123.324 grad(E)=6.708 E(BOND)=505.288 E(ANGL)=65.126 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1099.984 E(ELEC)=-22122.964 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7453 X-PLOR> vector do (refx=x) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refy=y) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refz=z) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2981 atoms have been selected out of 7453 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7453 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7453 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7453 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7453 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7453 SELRPN: 0 atoms have been selected out of 7453 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22359 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20977 exclusions, 7575 interactions(1-4) and 13402 GB exclusions NBONDS: found 791526 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 =-19123.324 grad(E)=6.708 E(BOND)=505.288 E(ANGL)=65.126 | | E(DIHE)=1175.579 E(IMPR)=0.018 E(VDW )=1099.984 E(ELEC)=-22122.964 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=148.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-19133.158 grad(E)=6.487 E(BOND)=502.192 E(ANGL)=62.167 | | E(DIHE)=1175.404 E(IMPR)=0.018 E(VDW )=1098.020 E(ELEC)=-22123.949 | | E(HARM)=0.001 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=147.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-19206.761 grad(E)=4.747 E(BOND)=480.653 E(ANGL)=43.530 | | E(DIHE)=1173.839 E(IMPR)=0.047 E(VDW )=1080.577 E(ELEC)=-22132.797 | | E(HARM)=0.068 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=143.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-19275.205 grad(E)=4.623 E(BOND)=474.049 E(ANGL)=53.350 | | E(DIHE)=1170.351 E(IMPR)=0.289 E(VDW )=1042.759 E(ELEC)=-22152.589 | | E(HARM)=0.625 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=133.770 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-19398.741 grad(E)=3.588 E(BOND)=438.927 E(ANGL)=56.177 | | E(DIHE)=1166.178 E(IMPR)=1.456 E(VDW )=993.446 E(ELEC)=-22176.944 | | E(HARM)=1.561 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=118.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19523.570 grad(E)=5.206 E(BOND)=461.456 E(ANGL)=99.329 | | E(DIHE)=1156.967 E(IMPR)=8.179 E(VDW )=887.199 E(ELEC)=-22234.206 | | E(HARM)=6.975 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=86.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-19723.295 grad(E)=7.199 E(BOND)=434.173 E(ANGL)=226.879 | | E(DIHE)=1144.630 E(IMPR)=34.592 E(VDW )=750.098 E(ELEC)=-22400.346 | | E(HARM)=24.774 E(CDIH)=13.265 E(NCS )=0.000 E(NOE )=48.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-19731.288 grad(E)=5.949 E(BOND)=413.100 E(ANGL)=198.696 | | E(DIHE)=1146.311 E(IMPR)=29.019 E(VDW )=769.833 E(ELEC)=-22373.518 | | E(HARM)=20.899 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=53.739 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-19889.169 grad(E)=4.964 E(BOND)=376.205 E(ANGL)=307.516 | | E(DIHE)=1136.480 E(IMPR)=61.443 E(VDW )=678.362 E(ELEC)=-22544.309 | | E(HARM)=45.794 E(CDIH)=18.140 E(NCS )=0.000 E(NOE )=31.201 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-19899.444 grad(E)=3.854 E(BOND)=356.369 E(ANGL)=278.571 | | E(DIHE)=1138.113 E(IMPR)=54.137 E(VDW )=694.243 E(ELEC)=-22510.897 | | E(HARM)=39.916 E(CDIH)=15.309 E(NCS )=0.000 E(NOE )=34.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-19984.460 grad(E)=3.057 E(BOND)=387.150 E(ANGL)=296.877 | | E(DIHE)=1134.467 E(IMPR)=60.481 E(VDW )=665.616 E(ELEC)=-22615.502 | | E(HARM)=48.695 E(CDIH)=7.648 E(NCS )=0.000 E(NOE )=30.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-19989.079 grad(E)=3.779 E(BOND)=411.751 E(ANGL)=304.963 | | E(DIHE)=1133.449 E(IMPR)=62.480 E(VDW )=657.716 E(ELEC)=-22646.156 | | E(HARM)=51.577 E(CDIH)=6.250 E(NCS )=0.000 E(NOE )=28.890 | | 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= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-20093.135 grad(E)=3.034 E(BOND)=483.901 E(ANGL)=286.233 | | E(DIHE)=1130.500 E(IMPR)=65.293 E(VDW )=634.150 E(ELEC)=-22787.630 | | E(HARM)=64.570 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=27.369 | | 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= 14 ------ stepsize= 0.0002 ----------------------- | Etotal =-20098.324 grad(E)=3.719 E(BOND)=520.948 E(ANGL)=284.634 | | E(DIHE)=1129.859 E(IMPR)=66.304 E(VDW )=628.333 E(ELEC)=-22826.795 | | E(HARM)=68.707 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=27.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-20169.502 grad(E)=4.723 E(BOND)=582.386 E(ANGL)=270.602 | | E(DIHE)=1128.459 E(IMPR)=67.708 E(VDW )=610.949 E(ELEC)=-22951.549 | | E(HARM)=90.917 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=28.949 | | 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= 16 ------ stepsize= -0.0002 ----------------------- | Etotal =-20178.548 grad(E)=3.398 E(BOND)=547.271 E(ANGL)=269.096 | | E(DIHE)=1128.636 E(IMPR)=67.079 E(VDW )=614.654 E(ELEC)=-22920.175 | | E(HARM)=84.746 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=28.316 | | 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 791382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-20263.258 grad(E)=3.062 E(BOND)=517.835 E(ANGL)=269.703 | | E(DIHE)=1127.755 E(IMPR)=66.919 E(VDW )=598.043 E(ELEC)=-22975.600 | | E(HARM)=101.254 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=29.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-20269.695 grad(E)=3.980 E(BOND)=523.625 E(ANGL)=275.100 | | E(DIHE)=1127.574 E(IMPR)=67.240 E(VDW )=592.799 E(ELEC)=-22995.660 | | E(HARM)=107.969 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=30.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-20367.126 grad(E)=2.978 E(BOND)=443.467 E(ANGL)=280.270 | | E(DIHE)=1127.462 E(IMPR)=68.277 E(VDW )=575.574 E(ELEC)=-23032.334 | | E(HARM)=135.869 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=32.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20367.567 grad(E)=3.179 E(BOND)=442.077 E(ANGL)=282.088 | | E(DIHE)=1127.483 E(IMPR)=68.478 E(VDW )=574.576 E(ELEC)=-23034.976 | | E(HARM)=138.103 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=32.277 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-20424.131 grad(E)=3.342 E(BOND)=390.555 E(ANGL)=278.310 | | E(DIHE)=1124.985 E(IMPR)=70.291 E(VDW )=566.391 E(ELEC)=-23049.875 | | E(HARM)=160.216 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=32.355 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20424.561 grad(E)=3.067 E(BOND)=390.812 E(ANGL)=277.908 | | E(DIHE)=1125.178 E(IMPR)=70.101 E(VDW )=566.930 E(ELEC)=-23048.690 | | E(HARM)=158.334 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=32.323 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20492.212 grad(E)=2.692 E(BOND)=376.573 E(ANGL)=279.159 | | E(DIHE)=1121.903 E(IMPR)=73.111 E(VDW )=560.451 E(ELEC)=-23117.852 | | E(HARM)=179.731 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=31.132 | | 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= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-20497.889 grad(E)=3.525 E(BOND)=385.210 E(ANGL)=283.287 | | E(DIHE)=1120.778 E(IMPR)=74.488 E(VDW )=558.597 E(ELEC)=-23144.703 | | E(HARM)=188.750 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=30.815 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-20579.039 grad(E)=3.055 E(BOND)=400.036 E(ANGL)=291.976 | | E(DIHE)=1117.845 E(IMPR)=80.511 E(VDW )=555.769 E(ELEC)=-23286.785 | | E(HARM)=224.217 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=28.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-20579.895 grad(E)=3.357 E(BOND)=407.022 E(ANGL)=294.723 | | E(DIHE)=1117.607 E(IMPR)=81.288 E(VDW )=555.741 E(ELEC)=-23302.987 | | E(HARM)=228.601 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=28.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-20636.092 grad(E)=3.656 E(BOND)=451.223 E(ANGL)=298.690 | | E(DIHE)=1114.544 E(IMPR)=86.710 E(VDW )=552.775 E(ELEC)=-23439.118 | | E(HARM)=267.289 E(CDIH)=5.855 E(NCS )=0.000 E(NOE )=25.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-20639.488 grad(E)=2.906 E(BOND)=432.768 E(ANGL)=294.971 | | E(DIHE)=1115.024 E(IMPR)=85.569 E(VDW )=552.965 E(ELEC)=-23412.844 | | E(HARM)=259.400 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=26.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20689.266 grad(E)=2.389 E(BOND)=463.187 E(ANGL)=302.100 | | E(DIHE)=1113.502 E(IMPR)=87.764 E(VDW )=553.611 E(ELEC)=-23520.157 | | E(HARM)=282.485 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=24.882 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20690.138 grad(E)=2.693 E(BOND)=472.627 E(ANGL)=304.168 | | E(DIHE)=1113.294 E(IMPR)=88.145 E(VDW )=553.868 E(ELEC)=-23536.374 | | E(HARM)=286.154 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=24.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-20732.064 grad(E)=2.728 E(BOND)=493.402 E(ANGL)=309.466 | | E(DIHE)=1112.094 E(IMPR)=88.806 E(VDW )=561.648 E(ELEC)=-23631.793 | | E(HARM)=308.786 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=23.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20732.067 grad(E)=2.708 E(BOND)=493.011 E(ANGL)=309.378 | | E(DIHE)=1112.102 E(IMPR)=88.798 E(VDW )=561.583 E(ELEC)=-23631.077 | | E(HARM)=308.608 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=23.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20781.749 grad(E)=2.381 E(BOND)=473.876 E(ANGL)=303.299 | | E(DIHE)=1109.766 E(IMPR)=89.188 E(VDW )=566.935 E(ELEC)=-23681.495 | | E(HARM)=332.441 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=22.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-20783.346 grad(E)=2.832 E(BOND)=476.052 E(ANGL)=303.915 | | E(DIHE)=1109.332 E(IMPR)=89.394 E(VDW )=568.324 E(ELEC)=-23692.352 | | E(HARM)=337.878 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=22.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20837.301 grad(E)=2.562 E(BOND)=444.882 E(ANGL)=316.752 | | E(DIHE)=1107.334 E(IMPR)=90.880 E(VDW )=575.091 E(ELEC)=-23765.931 | | E(HARM)=369.480 E(CDIH)=2.121 E(NCS )=0.000 E(NOE )=22.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20837.435 grad(E)=2.690 E(BOND)=445.016 E(ANGL)=318.056 | | E(DIHE)=1107.247 E(IMPR)=90.999 E(VDW )=575.525 E(ELEC)=-23769.802 | | E(HARM)=371.243 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=22.097 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-20877.673 grad(E)=2.966 E(BOND)=426.430 E(ANGL)=331.353 | | E(DIHE)=1107.147 E(IMPR)=92.097 E(VDW )=591.177 E(ELEC)=-23852.534 | | E(HARM)=401.187 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=23.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-20879.156 grad(E)=2.464 E(BOND)=423.522 E(ANGL)=327.916 | | E(DIHE)=1107.130 E(IMPR)=91.841 E(VDW )=588.518 E(ELEC)=-23839.338 | | E(HARM)=396.185 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=22.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20921.287 grad(E)=2.173 E(BOND)=421.121 E(ANGL)=316.709 | | E(DIHE)=1106.232 E(IMPR)=91.435 E(VDW )=597.598 E(ELEC)=-23896.363 | | E(HARM)=416.484 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=23.663 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-20923.047 grad(E)=2.636 E(BOND)=426.890 E(ANGL)=315.408 | | E(DIHE)=1106.017 E(IMPR)=91.421 E(VDW )=600.105 E(ELEC)=-23910.763 | | E(HARM)=421.895 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=23.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22359 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21344.942 grad(E)=2.676 E(BOND)=426.890 E(ANGL)=315.408 | | E(DIHE)=1106.017 E(IMPR)=91.421 E(VDW )=600.105 E(ELEC)=-23910.763 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=23.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-21353.953 grad(E)=2.179 E(BOND)=423.631 E(ANGL)=314.504 | | E(DIHE)=1105.906 E(IMPR)=91.325 E(VDW )=599.814 E(ELEC)=-23914.895 | | E(HARM)=0.004 E(CDIH)=1.941 E(NCS )=0.000 E(NOE )=23.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-21370.224 grad(E)=1.886 E(BOND)=427.507 E(ANGL)=313.422 | | E(DIHE)=1105.471 E(IMPR)=90.963 E(VDW )=598.707 E(ELEC)=-23931.667 | | E(HARM)=0.110 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=23.540 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21388.925 grad(E)=1.367 E(BOND)=435.081 E(ANGL)=305.094 | | E(DIHE)=1104.940 E(IMPR)=90.547 E(VDW )=598.389 E(ELEC)=-23947.855 | | E(HARM)=0.250 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=23.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-21394.756 grad(E)=1.967 E(BOND)=451.203 E(ANGL)=299.322 | | E(DIHE)=1104.487 E(IMPR)=90.230 E(VDW )=598.198 E(ELEC)=-23963.251 | | E(HARM)=0.503 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=22.993 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21423.862 grad(E)=1.790 E(BOND)=468.832 E(ANGL)=287.664 | | E(DIHE)=1104.090 E(IMPR)=89.915 E(VDW )=599.896 E(ELEC)=-24001.028 | | E(HARM)=1.456 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=22.938 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-21424.927 grad(E)=2.149 E(BOND)=476.351 E(ANGL)=286.614 | | E(DIHE)=1104.060 E(IMPR)=89.925 E(VDW )=600.374 E(ELEC)=-24009.765 | | E(HARM)=1.780 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=22.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-21455.300 grad(E)=2.105 E(BOND)=489.465 E(ANGL)=293.532 | | E(DIHE)=1103.771 E(IMPR)=90.792 E(VDW )=602.532 E(ELEC)=-24066.194 | | E(HARM)=4.256 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=23.497 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-21455.300 grad(E)=2.107 E(BOND)=489.502 E(ANGL)=293.551 | | E(DIHE)=1103.771 E(IMPR)=90.794 E(VDW )=602.535 E(ELEC)=-24066.260 | | E(HARM)=4.260 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=23.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21484.852 grad(E)=2.122 E(BOND)=473.508 E(ANGL)=300.195 | | E(DIHE)=1102.842 E(IMPR)=92.002 E(VDW )=605.287 E(ELEC)=-24093.458 | | E(HARM)=7.906 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=24.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-21484.861 grad(E)=2.158 E(BOND)=473.597 E(ANGL)=300.407 | | E(DIHE)=1102.828 E(IMPR)=92.029 E(VDW )=605.344 E(ELEC)=-24093.940 | | E(HARM)=7.984 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=24.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21521.498 grad(E)=2.035 E(BOND)=443.537 E(ANGL)=302.086 | | E(DIHE)=1101.742 E(IMPR)=93.097 E(VDW )=610.787 E(ELEC)=-24113.583 | | E(HARM)=13.125 E(CDIH)=2.260 E(NCS )=0.000 E(NOE )=25.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21523.774 grad(E)=2.579 E(BOND)=440.713 E(ANGL)=304.103 | | E(DIHE)=1101.439 E(IMPR)=93.520 E(VDW )=612.711 E(ELEC)=-24119.874 | | E(HARM)=15.118 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=25.834 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-21568.709 grad(E)=2.362 E(BOND)=422.505 E(ANGL)=313.256 | | E(DIHE)=1099.682 E(IMPR)=95.030 E(VDW )=622.126 E(ELEC)=-24176.696 | | E(HARM)=25.291 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=26.877 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-21569.860 grad(E)=2.768 E(BOND)=423.841 E(ANGL)=316.715 | | E(DIHE)=1099.409 E(IMPR)=95.372 E(VDW )=624.090 E(ELEC)=-24187.499 | | E(HARM)=27.587 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=27.111 | | 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= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21626.564 grad(E)=2.388 E(BOND)=415.186 E(ANGL)=319.486 | | E(DIHE)=1097.585 E(IMPR)=97.394 E(VDW )=637.492 E(ELEC)=-24268.423 | | E(HARM)=44.541 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=27.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21629.611 grad(E)=2.970 E(BOND)=421.201 E(ANGL)=323.240 | | E(DIHE)=1097.220 E(IMPR)=98.113 E(VDW )=641.858 E(ELEC)=-24292.281 | | E(HARM)=50.422 E(CDIH)=2.738 E(NCS )=0.000 E(NOE )=27.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21682.263 grad(E)=3.052 E(BOND)=453.390 E(ANGL)=330.125 | | E(DIHE)=1096.371 E(IMPR)=101.942 E(VDW )=659.867 E(ELEC)=-24435.238 | | E(HARM)=80.441 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=28.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-21683.015 grad(E)=2.717 E(BOND)=445.509 E(ANGL)=328.307 | | E(DIHE)=1096.430 E(IMPR)=101.485 E(VDW )=657.757 E(ELEC)=-24419.961 | | E(HARM)=76.869 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=28.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 792193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-21724.845 grad(E)=2.725 E(BOND)=493.828 E(ANGL)=337.396 | | E(DIHE)=1094.443 E(IMPR)=104.543 E(VDW )=670.760 E(ELEC)=-24559.146 | | E(HARM)=102.933 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=27.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21724.991 grad(E)=2.572 E(BOND)=489.267 E(ANGL)=336.524 | | E(DIHE)=1094.549 E(IMPR)=104.353 E(VDW )=669.966 E(ELEC)=-24551.333 | | E(HARM)=101.357 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=27.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21774.295 grad(E)=2.130 E(BOND)=510.209 E(ANGL)=333.199 | | E(DIHE)=1092.224 E(IMPR)=106.364 E(VDW )=682.659 E(ELEC)=-24653.203 | | E(HARM)=125.364 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=26.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21779.335 grad(E)=2.831 E(BOND)=530.354 E(ANGL)=334.953 | | E(DIHE)=1091.316 E(IMPR)=107.439 E(VDW )=688.819 E(ELEC)=-24698.086 | | E(HARM)=136.888 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=26.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-21821.980 grad(E)=3.058 E(BOND)=536.463 E(ANGL)=334.612 | | E(DIHE)=1089.284 E(IMPR)=110.300 E(VDW )=709.469 E(ELEC)=-24809.014 | | E(HARM)=176.950 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=25.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-21824.051 grad(E)=2.472 E(BOND)=528.743 E(ANGL)=332.973 | | E(DIHE)=1089.540 E(IMPR)=109.692 E(VDW )=705.495 E(ELEC)=-24789.245 | | E(HARM)=169.369 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=25.894 | | 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= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21860.149 grad(E)=2.123 E(BOND)=504.373 E(ANGL)=340.468 | | E(DIHE)=1088.162 E(IMPR)=110.526 E(VDW )=715.115 E(ELEC)=-24842.619 | | E(HARM)=195.586 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=25.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21860.292 grad(E)=2.259 E(BOND)=504.316 E(ANGL)=341.421 | | E(DIHE)=1088.091 E(IMPR)=110.602 E(VDW )=715.828 E(ELEC)=-24846.224 | | E(HARM)=197.441 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=25.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-21892.122 grad(E)=2.019 E(BOND)=463.810 E(ANGL)=346.179 | | E(DIHE)=1087.500 E(IMPR)=110.231 E(VDW )=723.978 E(ELEC)=-24871.507 | | E(HARM)=221.045 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=24.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21892.227 grad(E)=2.133 E(BOND)=462.647 E(ANGL)=346.798 | | E(DIHE)=1087.472 E(IMPR)=110.224 E(VDW )=724.519 E(ELEC)=-24873.068 | | E(HARM)=222.553 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=24.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-21918.995 grad(E)=2.086 E(BOND)=437.675 E(ANGL)=342.138 | | E(DIHE)=1087.381 E(IMPR)=108.911 E(VDW )=732.884 E(ELEC)=-24900.095 | | E(HARM)=244.305 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=25.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21919.104 grad(E)=1.959 E(BOND)=437.878 E(ANGL)=342.145 | | E(DIHE)=1087.385 E(IMPR)=108.973 E(VDW )=732.352 E(ELEC)=-24898.469 | | E(HARM)=242.953 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=25.375 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21948.008 grad(E)=1.802 E(BOND)=444.052 E(ANGL)=333.673 | | E(DIHE)=1086.372 E(IMPR)=107.284 E(VDW )=736.484 E(ELEC)=-24943.037 | | E(HARM)=259.448 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=26.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-21950.468 grad(E)=2.379 E(BOND)=452.474 E(ANGL)=332.188 | | E(DIHE)=1086.007 E(IMPR)=106.790 E(VDW )=738.291 E(ELEC)=-24960.397 | | E(HARM)=266.167 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=26.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21984.467 grad(E)=1.969 E(BOND)=469.220 E(ANGL)=315.981 | | E(DIHE)=1083.918 E(IMPR)=105.889 E(VDW )=746.809 E(ELEC)=-25027.152 | | E(HARM)=290.409 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=27.820 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21984.687 grad(E)=2.128 E(BOND)=472.430 E(ANGL)=315.203 | | E(DIHE)=1083.757 E(IMPR)=105.871 E(VDW )=747.629 E(ELEC)=-25033.005 | | E(HARM)=292.636 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=27.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-22011.686 grad(E)=1.757 E(BOND)=490.693 E(ANGL)=305.274 | | E(DIHE)=1082.912 E(IMPR)=106.675 E(VDW )=758.162 E(ELEC)=-25102.272 | | E(HARM)=314.159 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=30.097 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-22011.687 grad(E)=1.746 E(BOND)=490.461 E(ANGL)=305.306 | | E(DIHE)=1082.916 E(IMPR)=106.668 E(VDW )=758.093 E(ELEC)=-25101.843 | | E(HARM)=314.021 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=30.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-22027.810 grad(E)=1.916 E(BOND)=502.288 E(ANGL)=301.726 | | E(DIHE)=1082.228 E(IMPR)=107.997 E(VDW )=763.506 E(ELEC)=-25146.230 | | E(HARM)=327.494 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=31.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-22027.998 grad(E)=1.726 E(BOND)=499.794 E(ANGL)=301.819 | | E(DIHE)=1082.291 E(IMPR)=107.858 E(VDW )=762.950 E(ELEC)=-25141.917 | | E(HARM)=326.151 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=30.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-22048.536 grad(E)=1.434 E(BOND)=497.242 E(ANGL)=300.630 | | E(DIHE)=1081.073 E(IMPR)=109.603 E(VDW )=763.809 E(ELEC)=-25170.934 | | E(HARM)=337.219 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=30.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7453 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7453 atoms have been selected out of 7453 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2981 atoms have been selected out of 7453 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47542 4.01905 -13.02185 velocity [A/ps] : 0.00505 -0.00386 0.02003 ang. mom. [amu A/ps] : 26153.36339 106633.23409 134586.38539 kin. ener. [Kcal/mol] : 0.19660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47542 4.01905 -13.02185 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)=-20176.052 E(kin)=2209.703 temperature=99.465 | | Etotal =-22385.755 grad(E)=1.523 E(BOND)=497.242 E(ANGL)=300.630 | | E(DIHE)=1081.073 E(IMPR)=109.603 E(VDW )=763.809 E(ELEC)=-25170.934 | | E(HARM)=0.000 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=30.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-18051.297 E(kin)=1961.051 temperature=88.273 | | Etotal =-20012.347 grad(E)=16.345 E(BOND)=1179.116 E(ANGL)=862.123 | | E(DIHE)=1084.093 E(IMPR)=161.032 E(VDW )=719.246 E(ELEC)=-24784.851 | | E(HARM)=721.137 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=40.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18860.537 E(kin)=1878.052 temperature=84.537 | | Etotal =-20738.589 grad(E)=13.648 E(BOND)=922.962 E(ANGL)=693.895 | | E(DIHE)=1079.930 E(IMPR)=137.974 E(VDW )=806.965 E(ELEC)=-24981.615 | | E(HARM)=558.540 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=37.384 | | 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)=669.660 E(kin)=220.377 temperature=9.920 | | Etotal =548.280 grad(E)=2.317 E(BOND)=121.309 E(ANGL)=116.817 | | E(DIHE)=1.253 E(IMPR)=14.909 E(VDW )=47.489 E(ELEC)=135.818 | | E(HARM)=252.294 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=2.597 | | 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 794019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18298.476 E(kin)=2251.522 temperature=101.348 | | Etotal =-20549.998 grad(E)=15.799 E(BOND)=904.322 E(ANGL)=806.880 | | E(DIHE)=1082.907 E(IMPR)=179.627 E(VDW )=874.796 E(ELEC)=-25090.833 | | E(HARM)=650.881 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=36.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18112.506 E(kin)=2272.643 temperature=102.298 | | Etotal =-20385.149 grad(E)=15.046 E(BOND)=986.231 E(ANGL)=781.917 | | E(DIHE)=1083.170 E(IMPR)=175.874 E(VDW )=793.971 E(ELEC)=-24957.218 | | E(HARM)=705.821 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=39.017 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.162 E(kin)=144.057 temperature=6.484 | | Etotal =175.956 grad(E)=1.315 E(BOND)=102.653 E(ANGL)=73.964 | | E(DIHE)=1.325 E(IMPR)=6.499 E(VDW )=49.702 E(ELEC)=139.429 | | E(HARM)=31.053 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=1.449 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18486.522 E(kin)=2075.348 temperature=93.418 | | Etotal =-20561.869 grad(E)=14.347 E(BOND)=954.597 E(ANGL)=737.906 | | E(DIHE)=1081.550 E(IMPR)=156.924 E(VDW )=800.468 E(ELEC)=-24969.417 | | E(HARM)=632.181 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=38.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=606.774 E(kin)=271.265 temperature=12.210 | | Etotal =443.865 grad(E)=2.009 E(BOND)=116.737 E(ANGL)=107.217 | | E(DIHE)=2.071 E(IMPR)=22.166 E(VDW )=49.040 E(ELEC)=138.175 | | E(HARM)=194.245 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=2.256 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 793937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18308.385 E(kin)=2307.320 temperature=103.859 | | Etotal =-20615.705 grad(E)=14.039 E(BOND)=945.520 E(ANGL)=698.618 | | E(DIHE)=1085.473 E(IMPR)=173.766 E(VDW )=776.153 E(ELEC)=-24987.164 | | E(HARM)=646.607 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=39.213 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18303.924 E(kin)=2224.795 temperature=100.145 | | Etotal =-20528.719 grad(E)=14.665 E(BOND)=965.261 E(ANGL)=754.799 | | E(DIHE)=1083.826 E(IMPR)=176.611 E(VDW )=826.480 E(ELEC)=-25015.976 | | E(HARM)=635.647 E(CDIH)=5.900 E(NCS )=0.000 E(NOE )=38.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.669 E(kin)=119.968 temperature=5.400 | | Etotal =115.556 grad(E)=1.199 E(BOND)=84.106 E(ANGL)=51.818 | | E(DIHE)=1.119 E(IMPR)=3.980 E(VDW )=29.717 E(ELEC)=26.390 | | E(HARM)=11.439 E(CDIH)=1.080 E(NCS )=0.000 E(NOE )=2.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18425.656 E(kin)=2125.164 temperature=95.660 | | Etotal =-20550.819 grad(E)=14.453 E(BOND)=958.151 E(ANGL)=743.537 | | E(DIHE)=1082.309 E(IMPR)=163.486 E(VDW )=809.139 E(ELEC)=-24984.937 | | E(HARM)=633.336 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=38.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=502.954 E(kin)=242.523 temperature=10.917 | | Etotal =368.835 grad(E)=1.787 E(BOND)=107.090 E(ANGL)=92.855 | | E(DIHE)=2.104 E(IMPR)=20.469 E(VDW )=45.255 E(ELEC)=115.940 | | E(HARM)=158.746 E(CDIH)=1.330 E(NCS )=0.000 E(NOE )=2.467 | | 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 793444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18384.454 E(kin)=2168.552 temperature=97.613 | | Etotal =-20553.005 grad(E)=14.651 E(BOND)=1017.754 E(ANGL)=739.030 | | E(DIHE)=1085.236 E(IMPR)=165.792 E(VDW )=799.877 E(ELEC)=-25063.242 | | E(HARM)=654.447 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=41.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18360.439 E(kin)=2232.659 temperature=100.499 | | Etotal =-20593.098 grad(E)=14.595 E(BOND)=953.587 E(ANGL)=747.012 | | E(DIHE)=1083.881 E(IMPR)=170.341 E(VDW )=791.640 E(ELEC)=-25049.785 | | E(HARM)=666.314 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=38.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.339 E(kin)=84.703 temperature=3.813 | | Etotal =79.109 grad(E)=0.626 E(BOND)=66.399 E(ANGL)=33.290 | | E(DIHE)=1.030 E(IMPR)=4.149 E(VDW )=14.551 E(ELEC)=27.499 | | E(HARM)=8.249 E(CDIH)=1.152 E(NCS )=0.000 E(NOE )=2.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18409.352 E(kin)=2152.037 temperature=96.870 | | Etotal =-20561.389 grad(E)=14.489 E(BOND)=957.010 E(ANGL)=744.406 | | E(DIHE)=1082.702 E(IMPR)=165.200 E(VDW )=804.764 E(ELEC)=-25001.149 | | E(HARM)=641.581 E(CDIH)=5.703 E(NCS )=0.000 E(NOE )=38.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=436.604 E(kin)=219.256 temperature=9.869 | | Etotal =322.380 grad(E)=1.580 E(BOND)=98.526 E(ANGL)=82.133 | | E(DIHE)=2.012 E(IMPR)=18.093 E(VDW )=40.575 E(ELEC)=105.162 | | E(HARM)=138.280 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=2.532 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47505 4.02318 -13.02406 velocity [A/ps] : -0.00625 0.00881 0.00418 ang. mom. [amu A/ps] : 40529.53852 120040.81738 75868.31943 kin. ener. [Kcal/mol] : 0.05969 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: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2981 atoms have been selected out of 7453 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47505 4.02318 -13.02406 velocity [A/ps] : 0.00620 -0.00661 0.00231 ang. mom. [amu A/ps] : 62445.25974-236127.09050-121701.19724 kin. ener. [Kcal/mol] : 0.03893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47505 4.02318 -13.02406 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)=-16723.838 E(kin)=4483.615 temperature=201.821 | | Etotal =-21207.453 grad(E)=14.337 E(BOND)=1017.754 E(ANGL)=739.030 | | E(DIHE)=1085.236 E(IMPR)=165.792 E(VDW )=799.877 E(ELEC)=-25063.242 | | E(HARM)=0.000 E(CDIH)=6.401 E(NCS )=0.000 E(NOE )=41.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13759.481 E(kin)=4199.046 temperature=189.012 | | Etotal =-17958.527 grad(E)=23.876 E(BOND)=1872.686 E(ANGL)=1395.657 | | E(DIHE)=1086.039 E(IMPR)=194.559 E(VDW )=742.389 E(ELEC)=-24597.288 | | E(HARM)=1297.002 E(CDIH)=9.538 E(NCS )=0.000 E(NOE )=40.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14902.148 E(kin)=3959.662 temperature=178.236 | | Etotal =-18861.810 grad(E)=21.606 E(BOND)=1582.752 E(ANGL)=1209.205 | | E(DIHE)=1084.915 E(IMPR)=173.683 E(VDW )=845.476 E(ELEC)=-24834.884 | | E(HARM)=1016.960 E(CDIH)=10.401 E(NCS )=0.000 E(NOE )=49.681 | | 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 50 steps ----------------------- | E(kin)+E(total)=963.975 E(kin)=291.998 temperature=13.144 | | Etotal =796.610 grad(E)=1.940 E(BOND)=160.322 E(ANGL)=145.981 | | E(DIHE)=3.055 E(IMPR)=10.794 E(VDW )=66.640 E(ELEC)=170.357 | | E(HARM)=432.410 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=6.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13917.358 E(kin)=4426.324 temperature=199.242 | | Etotal =-18343.682 grad(E)=24.051 E(BOND)=1638.639 E(ANGL)=1426.498 | | E(DIHE)=1083.052 E(IMPR)=185.755 E(VDW )=916.227 E(ELEC)=-24784.655 | | E(HARM)=1137.362 E(CDIH)=10.303 E(NCS )=0.000 E(NOE )=43.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13807.482 E(kin)=4477.195 temperature=201.532 | | Etotal =-18284.676 grad(E)=23.112 E(BOND)=1723.880 E(ANGL)=1333.342 | | E(DIHE)=1082.968 E(IMPR)=195.016 E(VDW )=838.182 E(ELEC)=-24707.288 | | E(HARM)=1191.301 E(CDIH)=10.263 E(NCS )=0.000 E(NOE )=47.661 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.733 E(kin)=138.086 temperature=6.216 | | Etotal =147.648 grad(E)=0.956 E(BOND)=89.791 E(ANGL)=83.268 | | E(DIHE)=1.696 E(IMPR)=4.058 E(VDW )=53.188 E(ELEC)=79.695 | | E(HARM)=33.858 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=4.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14354.815 E(kin)=4218.428 temperature=189.884 | | Etotal =-18573.243 grad(E)=22.359 E(BOND)=1653.316 E(ANGL)=1271.273 | | E(DIHE)=1083.941 E(IMPR)=184.349 E(VDW )=841.829 E(ELEC)=-24771.086 | | E(HARM)=1104.130 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=48.671 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=875.072 E(kin)=345.145 temperature=15.536 | | Etotal =641.455 grad(E)=1.705 E(BOND)=147.858 E(ANGL)=134.069 | | E(DIHE)=2.655 E(IMPR)=13.426 E(VDW )=60.401 E(ELEC)=147.501 | | E(HARM)=318.843 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=6.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13840.504 E(kin)=4422.295 temperature=199.061 | | Etotal =-18262.799 grad(E)=22.890 E(BOND)=1742.798 E(ANGL)=1261.273 | | E(DIHE)=1090.088 E(IMPR)=194.136 E(VDW )=808.396 E(ELEC)=-24627.468 | | E(HARM)=1199.421 E(CDIH)=12.317 E(NCS )=0.000 E(NOE )=56.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13905.980 E(kin)=4428.505 temperature=199.340 | | Etotal =-18334.485 grad(E)=22.924 E(BOND)=1703.645 E(ANGL)=1309.077 | | E(DIHE)=1086.839 E(IMPR)=191.526 E(VDW )=850.225 E(ELEC)=-24680.524 | | E(HARM)=1146.250 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=48.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.490 E(kin)=116.434 temperature=5.241 | | Etotal =120.009 grad(E)=0.867 E(BOND)=72.004 E(ANGL)=61.649 | | E(DIHE)=3.239 E(IMPR)=4.401 E(VDW )=40.639 E(ELEC)=54.069 | | E(HARM)=27.115 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14205.203 E(kin)=4288.454 temperature=193.036 | | Etotal =-18493.657 grad(E)=22.548 E(BOND)=1670.093 E(ANGL)=1283.875 | | E(DIHE)=1084.907 E(IMPR)=186.742 E(VDW )=844.628 E(ELEC)=-24740.899 | | E(HARM)=1118.170 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=48.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=745.357 E(kin)=306.175 temperature=13.782 | | Etotal =540.165 grad(E)=1.503 E(BOND)=129.868 E(ANGL)=116.479 | | E(DIHE)=3.172 E(IMPR)=11.750 E(VDW )=54.757 E(ELEC)=131.535 | | E(HARM)=261.559 E(CDIH)=2.233 E(NCS )=0.000 E(NOE )=5.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 793838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14034.681 E(kin)=4604.497 temperature=207.262 | | Etotal =-18639.179 grad(E)=21.777 E(BOND)=1624.165 E(ANGL)=1220.084 | | E(DIHE)=1088.525 E(IMPR)=173.816 E(VDW )=866.180 E(ELEC)=-24764.199 | | E(HARM)=1094.181 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=49.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13919.277 E(kin)=4479.975 temperature=201.657 | | Etotal =-18399.252 grad(E)=22.903 E(BOND)=1703.559 E(ANGL)=1307.428 | | E(DIHE)=1085.838 E(IMPR)=188.259 E(VDW )=847.747 E(ELEC)=-24754.966 | | E(HARM)=1157.973 E(CDIH)=10.485 E(NCS )=0.000 E(NOE )=54.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.954 E(kin)=82.714 temperature=3.723 | | Etotal =103.190 grad(E)=0.530 E(BOND)=57.401 E(ANGL)=45.896 | | E(DIHE)=1.979 E(IMPR)=6.270 E(VDW )=27.263 E(ELEC)=51.363 | | E(HARM)=30.620 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=2.103 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14133.722 E(kin)=4336.334 temperature=195.191 | | Etotal =-18470.056 grad(E)=22.636 E(BOND)=1678.459 E(ANGL)=1289.763 | | E(DIHE)=1085.140 E(IMPR)=187.121 E(VDW )=845.408 E(ELEC)=-24744.415 | | E(HARM)=1128.121 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=50.036 | | 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 200 steps ----------------------- | E(kin)+E(total)=657.881 E(kin)=280.883 temperature=12.643 | | Etotal =472.405 grad(E)=1.337 E(BOND)=116.974 E(ANGL)=103.953 | | E(DIHE)=2.948 E(IMPR)=10.668 E(VDW )=49.360 E(ELEC)=116.930 | | E(HARM)=227.687 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47550 4.02178 -13.02112 velocity [A/ps] : 0.01230 -0.00819 0.02219 ang. mom. [amu A/ps] :-129296.28687 -58014.82087 23786.82194 kin. ener. [Kcal/mol] : 0.31646 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: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2981 atoms have been selected out of 7453 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47550 4.02178 -13.02112 velocity [A/ps] : 0.01625 0.00063 -0.00699 ang. mom. [amu A/ps] : -94197.20955 136695.12666 6829.88260 kin. ener. [Kcal/mol] : 0.13946 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47550 4.02178 -13.02112 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)=-13080.755 E(kin)=6652.605 temperature=299.454 | | Etotal =-19733.360 grad(E)=21.368 E(BOND)=1624.165 E(ANGL)=1220.084 | | E(DIHE)=1088.525 E(IMPR)=173.816 E(VDW )=866.180 E(ELEC)=-24764.199 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=49.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9284.457 E(kin)=6399.622 temperature=288.066 | | Etotal =-15684.078 grad(E)=29.732 E(BOND)=2599.560 E(ANGL)=1967.925 | | E(DIHE)=1073.041 E(IMPR)=222.093 E(VDW )=662.051 E(ELEC)=-24078.328 | | E(HARM)=1798.916 E(CDIH)=6.817 E(NCS )=0.000 E(NOE )=63.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10826.961 E(kin)=6043.621 temperature=272.042 | | Etotal =-16870.582 grad(E)=27.647 E(BOND)=2274.052 E(ANGL)=1746.506 | | E(DIHE)=1082.699 E(IMPR)=199.674 E(VDW )=845.066 E(ELEC)=-24488.719 | | E(HARM)=1395.620 E(CDIH)=11.401 E(NCS )=0.000 E(NOE )=63.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1227.138 E(kin)=316.081 temperature=14.228 | | Etotal =1043.822 grad(E)=1.759 E(BOND)=184.578 E(ANGL)=169.197 | | E(DIHE)=4.624 E(IMPR)=16.856 E(VDW )=124.101 E(ELEC)=263.748 | | E(HARM)=597.644 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=3.620 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794761 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9343.072 E(kin)=6681.023 temperature=300.733 | | Etotal =-16024.095 grad(E)=29.939 E(BOND)=2461.067 E(ANGL)=1989.983 | | E(DIHE)=1077.480 E(IMPR)=213.583 E(VDW )=966.102 E(ELEC)=-24458.862 | | E(HARM)=1654.250 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=61.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9256.029 E(kin)=6683.477 temperature=300.843 | | Etotal =-15939.505 grad(E)=29.373 E(BOND)=2488.394 E(ANGL)=1929.915 | | E(DIHE)=1077.678 E(IMPR)=222.282 E(VDW )=801.507 E(ELEC)=-24209.531 | | E(HARM)=1682.356 E(CDIH)=13.199 E(NCS )=0.000 E(NOE )=54.695 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.821 E(kin)=123.935 temperature=5.579 | | Etotal =132.889 grad(E)=0.722 E(BOND)=77.768 E(ANGL)=79.467 | | E(DIHE)=4.837 E(IMPR)=4.425 E(VDW )=78.438 E(ELEC)=112.622 | | E(HARM)=32.686 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=4.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10041.495 E(kin)=6363.549 temperature=286.442 | | Etotal =-16405.044 grad(E)=28.510 E(BOND)=2381.223 E(ANGL)=1838.211 | | E(DIHE)=1080.188 E(IMPR)=210.978 E(VDW )=823.286 E(ELEC)=-24349.125 | | E(HARM)=1538.988 E(CDIH)=12.300 E(NCS )=0.000 E(NOE )=58.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1170.815 E(kin)=399.984 temperature=18.004 | | Etotal =877.689 grad(E)=1.597 E(BOND)=177.607 E(ANGL)=160.876 | | E(DIHE)=5.356 E(IMPR)=16.722 E(VDW )=106.071 E(ELEC)=246.191 | | E(HARM)=446.853 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=5.899 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9326.154 E(kin)=6640.249 temperature=298.898 | | Etotal =-15966.403 grad(E)=29.102 E(BOND)=2452.926 E(ANGL)=1941.134 | | E(DIHE)=1105.132 E(IMPR)=189.569 E(VDW )=775.738 E(ELEC)=-24197.137 | | E(HARM)=1686.556 E(CDIH)=11.066 E(NCS )=0.000 E(NOE )=68.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9394.424 E(kin)=6658.889 temperature=299.737 | | Etotal =-16053.314 grad(E)=29.172 E(BOND)=2466.113 E(ANGL)=1896.403 | | E(DIHE)=1094.145 E(IMPR)=200.993 E(VDW )=907.855 E(ELEC)=-24326.124 | | E(HARM)=1621.928 E(CDIH)=13.683 E(NCS )=0.000 E(NOE )=71.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.158 E(kin)=100.543 temperature=4.526 | | Etotal =104.258 grad(E)=0.522 E(BOND)=66.904 E(ANGL)=61.900 | | E(DIHE)=5.778 E(IMPR)=6.819 E(VDW )=76.532 E(ELEC)=96.323 | | E(HARM)=33.593 E(CDIH)=2.962 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9825.805 E(kin)=6461.996 temperature=290.874 | | Etotal =-16287.800 grad(E)=28.731 E(BOND)=2409.520 E(ANGL)=1857.608 | | E(DIHE)=1084.840 E(IMPR)=207.650 E(VDW )=851.476 E(ELEC)=-24341.458 | | E(HARM)=1566.635 E(CDIH)=12.761 E(NCS )=0.000 E(NOE )=63.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1003.614 E(kin)=359.738 temperature=16.193 | | Etotal =738.020 grad(E)=1.374 E(BOND)=155.315 E(ANGL)=138.866 | | E(DIHE)=8.576 E(IMPR)=14.969 E(VDW )=105.083 E(ELEC)=208.847 | | E(HARM)=367.455 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=8.430 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9438.741 E(kin)=6781.664 temperature=305.263 | | Etotal =-16220.405 grad(E)=28.437 E(BOND)=2414.038 E(ANGL)=1821.096 | | E(DIHE)=1108.177 E(IMPR)=190.390 E(VDW )=925.515 E(ELEC)=-24329.629 | | E(HARM)=1579.520 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=63.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9393.980 E(kin)=6686.801 temperature=300.993 | | Etotal =-16080.780 grad(E)=29.195 E(BOND)=2460.532 E(ANGL)=1904.895 | | E(DIHE)=1104.508 E(IMPR)=195.065 E(VDW )=843.957 E(ELEC)=-24309.841 | | E(HARM)=1644.532 E(CDIH)=13.904 E(NCS )=0.000 E(NOE )=61.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.721 E(kin)=94.013 temperature=4.232 | | Etotal =95.361 grad(E)=0.466 E(BOND)=72.526 E(ANGL)=58.969 | | E(DIHE)=4.307 E(IMPR)=5.794 E(VDW )=51.931 E(ELEC)=60.689 | | E(HARM)=37.012 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=4.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9717.848 E(kin)=6518.197 temperature=293.404 | | Etotal =-16236.045 grad(E)=28.847 E(BOND)=2422.273 E(ANGL)=1869.430 | | E(DIHE)=1089.757 E(IMPR)=204.504 E(VDW )=849.596 E(ELEC)=-24333.554 | | E(HARM)=1586.109 E(CDIH)=13.047 E(NCS )=0.000 E(NOE )=62.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=889.286 E(kin)=329.763 temperature=14.844 | | Etotal =647.159 grad(E)=1.230 E(BOND)=141.050 E(ANGL)=125.504 | | E(DIHE)=11.503 E(IMPR)=14.358 E(VDW )=94.692 E(ELEC)=183.905 | | E(HARM)=320.543 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=7.686 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.48007 4.02345 -13.02294 velocity [A/ps] : 0.00162 -0.00855 -0.00511 ang. mom. [amu A/ps] : 77263.36966 68741.54196-200999.82291 kin. ener. [Kcal/mol] : 0.04533 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: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2981 atoms have been selected out of 7453 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.48007 4.02345 -13.02294 velocity [A/ps] : -0.02800 -0.02058 0.00894 ang. mom. [amu A/ps] : 36568.79421-153817.74097 70357.10891 kin. ener. [Kcal/mol] : 0.57334 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.48007 4.02345 -13.02294 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)=-8916.200 E(kin)=8883.725 temperature=399.883 | | Etotal =-17799.926 grad(E)=27.962 E(BOND)=2414.038 E(ANGL)=1821.096 | | E(DIHE)=1108.177 E(IMPR)=190.390 E(VDW )=925.515 E(ELEC)=-24329.629 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=63.938 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 794236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4631.660 E(kin)=8638.004 temperature=388.822 | | Etotal =-13269.664 grad(E)=34.489 E(BOND)=3374.947 E(ANGL)=2490.440 | | E(DIHE)=1104.692 E(IMPR)=233.766 E(VDW )=752.980 E(ELEC)=-23691.361 | | E(HARM)=2369.604 E(CDIH)=18.306 E(NCS )=0.000 E(NOE )=76.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6423.665 E(kin)=8181.323 temperature=368.266 | | Etotal =-14604.988 grad(E)=32.728 E(BOND)=3028.688 E(ANGL)=2277.535 | | E(DIHE)=1105.107 E(IMPR)=207.891 E(VDW )=875.674 E(ELEC)=-24025.818 | | E(HARM)=1840.635 E(CDIH)=15.730 E(NCS )=0.000 E(NOE )=69.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1437.369 E(kin)=350.849 temperature=15.793 | | Etotal =1259.106 grad(E)=1.549 E(BOND)=217.729 E(ANGL)=156.429 | | E(DIHE)=2.075 E(IMPR)=15.390 E(VDW )=105.290 E(ELEC)=245.016 | | E(HARM)=792.228 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=5.633 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 795166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4847.883 E(kin)=8832.759 temperature=397.589 | | Etotal =-13680.642 grad(E)=35.225 E(BOND)=3332.220 E(ANGL)=2547.418 | | E(DIHE)=1095.093 E(IMPR)=228.639 E(VDW )=952.181 E(ELEC)=-24048.829 | | E(HARM)=2128.235 E(CDIH)=17.394 E(NCS )=0.000 E(NOE )=67.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4675.149 E(kin)=8930.027 temperature=401.967 | | Etotal =-13605.176 grad(E)=34.499 E(BOND)=3310.868 E(ANGL)=2457.525 | | E(DIHE)=1098.939 E(IMPR)=233.173 E(VDW )=809.819 E(ELEC)=-23788.235 | | E(HARM)=2184.383 E(CDIH)=16.437 E(NCS )=0.000 E(NOE )=71.915 | | 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)=104.049 E(kin)=121.512 temperature=5.470 | | Etotal =168.249 grad(E)=0.630 E(BOND)=87.009 E(ANGL)=81.566 | | E(DIHE)=6.749 E(IMPR)=5.438 E(VDW )=88.939 E(ELEC)=129.325 | | E(HARM)=54.124 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=4.029 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5549.407 E(kin)=8555.675 temperature=385.117 | | Etotal =-14105.082 grad(E)=33.614 E(BOND)=3169.778 E(ANGL)=2367.530 | | E(DIHE)=1102.023 E(IMPR)=220.532 E(VDW )=842.746 E(ELEC)=-23907.026 | | E(HARM)=2012.509 E(CDIH)=16.084 E(NCS )=0.000 E(NOE )=70.742 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1342.667 E(kin)=457.241 temperature=20.582 | | Etotal =1027.976 grad(E)=1.477 E(BOND)=217.703 E(ANGL)=153.820 | | E(DIHE)=5.869 E(IMPR)=17.118 E(VDW )=102.870 E(ELEC)=229.108 | | E(HARM)=587.212 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=5.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 795569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4832.034 E(kin)=8840.207 temperature=397.924 | | Etotal =-13672.241 grad(E)=34.384 E(BOND)=3232.815 E(ANGL)=2507.008 | | E(DIHE)=1114.902 E(IMPR)=220.884 E(VDW )=796.629 E(ELEC)=-23752.843 | | E(HARM)=2111.349 E(CDIH)=28.626 E(NCS )=0.000 E(NOE )=68.389 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4917.820 E(kin)=8880.666 temperature=399.745 | | Etotal =-13798.485 grad(E)=34.218 E(BOND)=3260.828 E(ANGL)=2437.849 | | E(DIHE)=1101.128 E(IMPR)=226.264 E(VDW )=844.369 E(ELEC)=-23854.302 | | E(HARM)=2092.645 E(CDIH)=18.066 E(NCS )=0.000 E(NOE )=74.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.779 E(kin)=99.624 temperature=4.484 | | Etotal =105.589 grad(E)=0.488 E(BOND)=61.984 E(ANGL)=77.596 | | E(DIHE)=8.224 E(IMPR)=5.397 E(VDW )=56.033 E(ELEC)=77.898 | | E(HARM)=17.651 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5338.878 E(kin)=8664.005 temperature=389.993 | | Etotal =-14002.883 grad(E)=33.815 E(BOND)=3200.128 E(ANGL)=2390.970 | | E(DIHE)=1101.725 E(IMPR)=222.443 E(VDW )=843.287 E(ELEC)=-23889.452 | | E(HARM)=2039.221 E(CDIH)=16.744 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1136.142 E(kin)=407.626 temperature=18.348 | | Etotal =853.870 grad(E)=1.271 E(BOND)=186.331 E(ANGL)=137.403 | | E(DIHE)=6.759 E(IMPR)=14.572 E(VDW )=90.011 E(ELEC)=193.995 | | E(HARM)=481.050 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=5.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4951.037 E(kin)=9236.672 temperature=415.770 | | Etotal =-14187.709 grad(E)=33.006 E(BOND)=3158.193 E(ANGL)=2276.524 | | E(DIHE)=1112.163 E(IMPR)=218.611 E(VDW )=906.494 E(ELEC)=-23927.165 | | E(HARM)=1976.199 E(CDIH)=17.118 E(NCS )=0.000 E(NOE )=74.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4849.845 E(kin)=8915.402 temperature=401.309 | | Etotal =-13765.247 grad(E)=34.233 E(BOND)=3264.758 E(ANGL)=2441.327 | | E(DIHE)=1113.632 E(IMPR)=221.744 E(VDW )=868.363 E(ELEC)=-23878.512 | | E(HARM)=2108.607 E(CDIH)=16.979 E(NCS )=0.000 E(NOE )=77.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.971 E(kin)=112.828 temperature=5.079 | | Etotal =127.314 grad(E)=0.646 E(BOND)=85.950 E(ANGL)=77.304 | | E(DIHE)=3.335 E(IMPR)=3.767 E(VDW )=23.372 E(ELEC)=55.198 | | E(HARM)=55.732 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=3.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5216.620 E(kin)=8726.854 temperature=392.822 | | Etotal =-13943.474 grad(E)=33.920 E(BOND)=3216.285 E(ANGL)=2403.559 | | E(DIHE)=1104.701 E(IMPR)=222.268 E(VDW )=849.556 E(ELEC)=-23886.717 | | E(HARM)=2056.567 E(CDIH)=16.803 E(NCS )=0.000 E(NOE )=73.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1006.576 E(kin)=373.700 temperature=16.821 | | Etotal =749.307 grad(E)=1.161 E(BOND)=169.321 E(ANGL)=127.001 | | E(DIHE)=7.977 E(IMPR)=12.763 E(VDW )=79.567 E(ELEC)=170.322 | | E(HARM)=418.612 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=5.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47497 4.02520 -13.02426 velocity [A/ps] : -0.01317 0.01203 0.01902 ang. mom. [amu A/ps] : 376846.42814 279957.04954 214630.72393 kin. ener. [Kcal/mol] : 0.30281 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: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2981 atoms have been selected out of 7453 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47497 4.02520 -13.02426 velocity [A/ps] : 0.00505 -0.02458 0.05648 ang. mom. [amu A/ps] : -69024.65678 94103.32906-461896.61633 kin. ener. [Kcal/mol] : 1.70118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47497 4.02520 -13.02426 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)=-4964.810 E(kin)=11199.097 temperature=504.105 | | Etotal =-16163.908 grad(E)=32.474 E(BOND)=3158.193 E(ANGL)=2276.524 | | E(DIHE)=1112.163 E(IMPR)=218.611 E(VDW )=906.494 E(ELEC)=-23927.165 | | E(HARM)=0.000 E(CDIH)=17.118 E(NCS )=0.000 E(NOE )=74.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-40.671 E(kin)=10803.774 temperature=486.310 | | Etotal =-10844.445 grad(E)=39.371 E(BOND)=4129.113 E(ANGL)=3159.756 | | E(DIHE)=1112.648 E(IMPR)=248.301 E(VDW )=549.866 E(ELEC)=-23036.850 | | E(HARM)=2878.850 E(CDIH)=22.049 E(NCS )=0.000 E(NOE )=91.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2196.694 E(kin)=10296.300 temperature=463.467 | | Etotal =-12492.993 grad(E)=37.230 E(BOND)=3777.541 E(ANGL)=2837.536 | | E(DIHE)=1109.483 E(IMPR)=228.939 E(VDW )=823.626 E(ELEC)=-23572.409 | | E(HARM)=2190.198 E(CDIH)=21.313 E(NCS )=0.000 E(NOE )=90.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1658.196 E(kin)=382.014 temperature=17.196 | | Etotal =1499.658 grad(E)=1.631 E(BOND)=252.560 E(ANGL)=205.885 | | E(DIHE)=2.815 E(IMPR)=9.725 E(VDW )=169.297 E(ELEC)=281.321 | | E(HARM)=988.010 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-75.424 E(kin)=11259.162 temperature=506.809 | | Etotal =-11334.586 grad(E)=39.234 E(BOND)=4040.220 E(ANGL)=3082.150 | | E(DIHE)=1115.928 E(IMPR)=238.571 E(VDW )=953.517 E(ELEC)=-23370.747 | | E(HARM)=2513.707 E(CDIH)=15.679 E(NCS )=0.000 E(NOE )=76.389 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13.663 E(kin)=11125.173 temperature=500.777 | | Etotal =-11138.836 grad(E)=39.166 E(BOND)=4115.115 E(ANGL)=3059.245 | | E(DIHE)=1112.028 E(IMPR)=240.769 E(VDW )=733.904 E(ELEC)=-23093.762 | | E(HARM)=2584.040 E(CDIH)=23.590 E(NCS )=0.000 E(NOE )=86.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.499 E(kin)=103.396 temperature=4.654 | | Etotal =119.571 grad(E)=0.265 E(BOND)=84.844 E(ANGL)=87.268 | | E(DIHE)=4.330 E(IMPR)=6.286 E(VDW )=128.463 E(ELEC)=138.415 | | E(HARM)=93.678 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=3.691 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1105.178 E(kin)=10710.736 temperature=482.122 | | Etotal =-11815.915 grad(E)=38.198 E(BOND)=3946.328 E(ANGL)=2948.391 | | E(DIHE)=1110.756 E(IMPR)=234.854 E(VDW )=778.765 E(ELEC)=-23333.085 | | E(HARM)=2387.119 E(CDIH)=22.452 E(NCS )=0.000 E(NOE )=88.507 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1602.630 E(kin)=500.071 temperature=22.510 | | Etotal =1260.981 grad(E)=1.517 E(BOND)=252.946 E(ANGL)=193.108 | | E(DIHE)=3.867 E(IMPR)=10.101 E(VDW )=156.827 E(ELEC)=326.230 | | E(HARM)=728.867 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=6.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 796113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-140.285 E(kin)=11038.368 temperature=496.870 | | Etotal =-11178.652 grad(E)=39.151 E(BOND)=4085.450 E(ANGL)=3033.546 | | E(DIHE)=1120.538 E(IMPR)=238.035 E(VDW )=768.774 E(ELEC)=-23045.006 | | E(HARM)=2512.672 E(CDIH)=20.539 E(NCS )=0.000 E(NOE )=86.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-220.724 E(kin)=11112.033 temperature=500.186 | | Etotal =-11332.757 grad(E)=38.991 E(BOND)=4095.361 E(ANGL)=3006.325 | | E(DIHE)=1117.050 E(IMPR)=241.185 E(VDW )=868.716 E(ELEC)=-23301.173 | | E(HARM)=2533.502 E(CDIH)=21.661 E(NCS )=0.000 E(NOE )=84.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.748 E(kin)=99.883 temperature=4.496 | | Etotal =102.504 grad(E)=0.347 E(BOND)=57.980 E(ANGL)=67.671 | | E(DIHE)=7.120 E(IMPR)=9.317 E(VDW )=80.189 E(ELEC)=111.191 | | E(HARM)=49.277 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=5.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-810.360 E(kin)=10844.502 temperature=488.144 | | Etotal =-11654.862 grad(E)=38.462 E(BOND)=3996.006 E(ANGL)=2967.702 | | E(DIHE)=1112.854 E(IMPR)=236.965 E(VDW )=808.749 E(ELEC)=-23322.448 | | E(HARM)=2435.913 E(CDIH)=22.188 E(NCS )=0.000 E(NOE )=87.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1373.685 E(kin)=453.680 temperature=20.422 | | Etotal =1056.137 grad(E)=1.310 E(BOND)=220.705 E(ANGL)=164.721 | | E(DIHE)=5.973 E(IMPR)=10.289 E(VDW )=142.611 E(ELEC)=274.405 | | E(HARM)=599.780 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=6.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-229.751 E(kin)=11215.426 temperature=504.840 | | Etotal =-11445.177 grad(E)=38.752 E(BOND)=4016.242 E(ANGL)=3019.886 | | E(DIHE)=1118.438 E(IMPR)=244.341 E(VDW )=827.434 E(ELEC)=-23273.795 | | E(HARM)=2477.016 E(CDIH)=32.325 E(NCS )=0.000 E(NOE )=92.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-196.805 E(kin)=11127.676 temperature=500.890 | | Etotal =-11324.481 grad(E)=39.002 E(BOND)=4074.140 E(ANGL)=3051.854 | | E(DIHE)=1125.446 E(IMPR)=231.448 E(VDW )=810.184 E(ELEC)=-23239.585 | | E(HARM)=2514.826 E(CDIH)=20.545 E(NCS )=0.000 E(NOE )=86.661 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.336 E(kin)=62.613 temperature=2.818 | | Etotal =63.295 grad(E)=0.297 E(BOND)=65.024 E(ANGL)=57.421 | | E(DIHE)=4.923 E(IMPR)=9.303 E(VDW )=18.810 E(ELEC)=71.698 | | E(HARM)=21.906 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=9.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-656.971 E(kin)=10915.295 temperature=491.330 | | Etotal =-11572.267 grad(E)=38.597 E(BOND)=4015.539 E(ANGL)=2988.740 | | E(DIHE)=1116.002 E(IMPR)=235.585 E(VDW )=809.108 E(ELEC)=-23301.732 | | E(HARM)=2455.641 E(CDIH)=21.777 E(NCS )=0.000 E(NOE )=87.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1219.040 E(kin)=412.777 temperature=18.580 | | Etotal =926.303 grad(E)=1.167 E(BOND)=196.812 E(ANGL)=150.006 | | E(DIHE)=7.908 E(IMPR)=10.331 E(VDW )=123.864 E(ELEC)=242.994 | | E(HARM)=520.663 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=7.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.02253 -0.03474 -0.02915 ang. mom. [amu A/ps] :-354440.77844 204114.29731 53943.74520 kin. ener. [Kcal/mol] : 1.14182 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: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7453 SELRPN: 0 atoms have been selected out of 7453 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.04775 0.04516 0.02533 ang. mom. [amu A/ps] : 44375.81667-123932.85970-157895.96219 kin. ener. [Kcal/mol] : 2.20914 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 20977 exclusions, 7575 interactions(1-4) and 13402 GB exclusions NBONDS: found 795459 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)=-564.312 E(kin)=11121.004 temperature=500.590 | | Etotal =-11685.316 grad(E)=38.260 E(BOND)=4016.242 E(ANGL)=3019.886 | | E(DIHE)=3355.315 E(IMPR)=244.341 E(VDW )=827.434 E(ELEC)=-23273.795 | | E(HARM)=0.000 E(CDIH)=32.325 E(NCS )=0.000 E(NOE )=92.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 795027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-541.043 E(kin)=11178.981 temperature=503.200 | | Etotal =-11720.024 grad(E)=37.695 E(BOND)=3809.769 E(ANGL)=3323.624 | | E(DIHE)=2922.995 E(IMPR)=279.894 E(VDW )=571.710 E(ELEC)=-22802.829 | | E(HARM)=0.000 E(CDIH)=37.621 E(NCS )=0.000 E(NOE )=137.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-510.136 E(kin)=11104.249 temperature=499.836 | | Etotal =-11614.385 grad(E)=37.804 E(BOND)=3875.856 E(ANGL)=3221.080 | | E(DIHE)=3098.228 E(IMPR)=265.625 E(VDW )=790.503 E(ELEC)=-23001.082 | | E(HARM)=0.000 E(CDIH)=28.534 E(NCS )=0.000 E(NOE )=106.871 | | 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)=93.146 E(kin)=106.342 temperature=4.787 | | Etotal =130.465 grad(E)=0.253 E(BOND)=79.901 E(ANGL)=89.720 | | E(DIHE)=123.636 E(IMPR)=9.219 E(VDW )=145.420 E(ELEC)=204.535 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=15.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 795504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 798164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-743.428 E(kin)=11155.043 temperature=502.122 | | Etotal =-11898.471 grad(E)=37.730 E(BOND)=3794.603 E(ANGL)=3364.159 | | E(DIHE)=2845.913 E(IMPR)=312.560 E(VDW )=437.990 E(ELEC)=-22805.750 | | E(HARM)=0.000 E(CDIH)=21.603 E(NCS )=0.000 E(NOE )=130.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-646.620 E(kin)=11133.487 temperature=501.152 | | Etotal =-11780.107 grad(E)=37.624 E(BOND)=3829.891 E(ANGL)=3301.864 | | E(DIHE)=2863.920 E(IMPR)=292.680 E(VDW )=458.078 E(ELEC)=-22674.488 | | E(HARM)=0.000 E(CDIH)=27.275 E(NCS )=0.000 E(NOE )=120.672 | | 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)=56.854 E(kin)=68.018 temperature=3.062 | | Etotal =85.555 grad(E)=0.227 E(BOND)=58.950 E(ANGL)=50.383 | | E(DIHE)=20.180 E(IMPR)=10.083 E(VDW )=32.343 E(ELEC)=90.279 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=10.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-578.378 E(kin)=11118.868 temperature=500.494 | | Etotal =-11697.246 grad(E)=37.714 E(BOND)=3852.874 E(ANGL)=3261.472 | | E(DIHE)=2981.074 E(IMPR)=279.153 E(VDW )=624.290 E(ELEC)=-22837.785 | | E(HARM)=0.000 E(CDIH)=27.904 E(NCS )=0.000 E(NOE )=113.772 | | 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)=103.011 E(kin)=90.451 temperature=4.071 | | Etotal =137.972 grad(E)=0.257 E(BOND)=73.877 E(ANGL)=83.220 | | E(DIHE)=146.873 E(IMPR)=16.623 E(VDW )=196.782 E(ELEC)=227.285 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=15.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 800290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1069.559 E(kin)=11204.012 temperature=504.326 | | Etotal =-12273.571 grad(E)=37.367 E(BOND)=3684.505 E(ANGL)=3349.405 | | E(DIHE)=2808.874 E(IMPR)=292.716 E(VDW )=405.133 E(ELEC)=-22965.994 | | E(HARM)=0.000 E(CDIH)=29.514 E(NCS )=0.000 E(NOE )=122.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-933.469 E(kin)=11149.037 temperature=501.852 | | Etotal =-12082.506 grad(E)=37.471 E(BOND)=3787.708 E(ANGL)=3266.785 | | E(DIHE)=2810.964 E(IMPR)=304.189 E(VDW )=464.555 E(ELEC)=-22874.575 | | E(HARM)=0.000 E(CDIH)=32.854 E(NCS )=0.000 E(NOE )=125.014 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.076 E(kin)=65.677 temperature=2.956 | | Etotal =99.161 grad(E)=0.221 E(BOND)=66.029 E(ANGL)=42.641 | | E(DIHE)=13.653 E(IMPR)=11.433 E(VDW )=28.987 E(ELEC)=40.043 | | E(HARM)=0.000 E(CDIH)=8.065 E(NCS )=0.000 E(NOE )=14.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-696.741 E(kin)=11128.925 temperature=500.946 | | Etotal =-11825.666 grad(E)=37.633 E(BOND)=3831.152 E(ANGL)=3263.243 | | E(DIHE)=2924.371 E(IMPR)=287.498 E(VDW )=571.045 E(ELEC)=-22850.048 | | E(HARM)=0.000 E(CDIH)=29.554 E(NCS )=0.000 E(NOE )=117.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.666 E(kin)=84.227 temperature=3.791 | | Etotal =221.251 grad(E)=0.271 E(BOND)=77.688 E(ANGL)=72.315 | | E(DIHE)=144.478 E(IMPR)=19.159 E(VDW )=178.229 E(ELEC)=187.814 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=15.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 806123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1499.523 E(kin)=11114.304 temperature=500.288 | | Etotal =-12613.827 grad(E)=37.196 E(BOND)=3764.387 E(ANGL)=3265.036 | | E(DIHE)=2745.699 E(IMPR)=294.470 E(VDW )=553.541 E(ELEC)=-23386.608 | | E(HARM)=0.000 E(CDIH)=31.149 E(NCS )=0.000 E(NOE )=118.499 | | 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)=-1275.836 E(kin)=11159.875 temperature=502.340 | | Etotal =-12435.712 grad(E)=37.169 E(BOND)=3738.919 E(ANGL)=3273.042 | | E(DIHE)=2769.123 E(IMPR)=295.031 E(VDW )=473.760 E(ELEC)=-23137.634 | | E(HARM)=0.000 E(CDIH)=26.880 E(NCS )=0.000 E(NOE )=125.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.703 E(kin)=66.568 temperature=2.996 | | Etotal =152.840 grad(E)=0.357 E(BOND)=67.090 E(ANGL)=39.708 | | E(DIHE)=30.740 E(IMPR)=6.580 E(VDW )=34.068 E(ELEC)=139.215 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=11.379 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-841.515 E(kin)=11136.662 temperature=501.295 | | Etotal =-11978.177 grad(E)=37.517 E(BOND)=3808.094 E(ANGL)=3265.693 | | E(DIHE)=2885.559 E(IMPR)=289.381 E(VDW )=546.724 E(ELEC)=-22921.945 | | E(HARM)=0.000 E(CDIH)=28.886 E(NCS )=0.000 E(NOE )=119.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=308.568 E(kin)=81.290 temperature=3.659 | | Etotal =335.161 grad(E)=0.357 E(BOND)=85.129 E(ANGL)=65.835 | | E(DIHE)=142.866 E(IMPR)=17.227 E(VDW )=160.900 E(ELEC)=216.352 | | E(HARM)=0.000 E(CDIH)=6.694 E(NCS )=0.000 E(NOE )=15.277 | | 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 814173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 821444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1726.964 E(kin)=11155.557 temperature=502.145 | | Etotal =-12882.522 grad(E)=36.823 E(BOND)=3688.521 E(ANGL)=3265.086 | | E(DIHE)=2712.704 E(IMPR)=321.430 E(VDW )=518.988 E(ELEC)=-23555.507 | | E(HARM)=0.000 E(CDIH)=27.114 E(NCS )=0.000 E(NOE )=139.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1574.628 E(kin)=11135.117 temperature=501.225 | | Etotal =-12709.745 grad(E)=36.947 E(BOND)=3703.809 E(ANGL)=3262.781 | | E(DIHE)=2728.980 E(IMPR)=320.139 E(VDW )=570.291 E(ELEC)=-23466.136 | | E(HARM)=0.000 E(CDIH)=27.580 E(NCS )=0.000 E(NOE )=142.811 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.253 E(kin)=56.576 temperature=2.547 | | Etotal =94.455 grad(E)=0.213 E(BOND)=52.518 E(ANGL)=39.538 | | E(DIHE)=18.630 E(IMPR)=11.454 E(VDW )=18.223 E(ELEC)=52.284 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=7.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-988.138 E(kin)=11136.353 temperature=501.281 | | Etotal =-12124.491 grad(E)=37.403 E(BOND)=3787.237 E(ANGL)=3265.110 | | E(DIHE)=2854.243 E(IMPR)=295.533 E(VDW )=551.437 E(ELEC)=-23030.783 | | E(HARM)=0.000 E(CDIH)=28.625 E(NCS )=0.000 E(NOE )=124.107 | | 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 250 steps ----------------------- | E(kin)+E(total)=403.567 E(kin)=76.987 temperature=3.465 | | Etotal =421.048 grad(E)=0.404 E(BOND)=89.940 E(ANGL)=61.493 | | E(DIHE)=142.551 E(IMPR)=20.372 E(VDW )=144.452 E(ELEC)=292.192 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=16.911 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 825618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833628 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1921.824 E(kin)=11045.639 temperature=497.197 | | Etotal =-12967.463 grad(E)=37.061 E(BOND)=3682.063 E(ANGL)=3260.539 | | E(DIHE)=2703.418 E(IMPR)=324.060 E(VDW )=453.559 E(ELEC)=-23528.391 | | E(HARM)=0.000 E(CDIH)=28.027 E(NCS )=0.000 E(NOE )=109.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1861.176 E(kin)=11130.692 temperature=501.026 | | Etotal =-12991.867 grad(E)=36.779 E(BOND)=3661.125 E(ANGL)=3227.722 | | E(DIHE)=2692.752 E(IMPR)=313.689 E(VDW )=493.225 E(ELEC)=-23547.391 | | E(HARM)=0.000 E(CDIH)=32.275 E(NCS )=0.000 E(NOE )=134.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.246 E(kin)=62.868 temperature=2.830 | | Etotal =69.809 grad(E)=0.185 E(BOND)=60.629 E(ANGL)=35.509 | | E(DIHE)=6.352 E(IMPR)=10.570 E(VDW )=36.313 E(ELEC)=36.219 | | E(HARM)=0.000 E(CDIH)=6.784 E(NCS )=0.000 E(NOE )=13.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1133.644 E(kin)=11135.410 temperature=501.238 | | Etotal =-12269.054 grad(E)=37.299 E(BOND)=3766.218 E(ANGL)=3258.879 | | E(DIHE)=2827.328 E(IMPR)=298.559 E(VDW )=541.735 E(ELEC)=-23116.884 | | E(HARM)=0.000 E(CDIH)=29.233 E(NCS )=0.000 E(NOE )=125.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=492.046 E(kin)=74.849 temperature=3.369 | | Etotal =503.029 grad(E)=0.442 E(BOND)=97.788 E(ANGL)=59.628 | | E(DIHE)=143.397 E(IMPR)=20.255 E(VDW )=134.459 E(ELEC)=329.291 | | E(HARM)=0.000 E(CDIH)=6.752 E(NCS )=0.000 E(NOE )=16.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 835959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 838797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 841610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 844330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1975.620 E(kin)=11145.626 temperature=501.698 | | Etotal =-13121.245 grad(E)=36.793 E(BOND)=3679.402 E(ANGL)=3199.539 | | E(DIHE)=2702.654 E(IMPR)=323.572 E(VDW )=598.697 E(ELEC)=-23774.496 | | E(HARM)=0.000 E(CDIH)=30.877 E(NCS )=0.000 E(NOE )=118.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1935.858 E(kin)=11116.476 temperature=500.386 | | Etotal =-13052.334 grad(E)=36.711 E(BOND)=3655.928 E(ANGL)=3248.501 | | E(DIHE)=2693.851 E(IMPR)=316.528 E(VDW )=561.366 E(ELEC)=-23667.122 | | E(HARM)=0.000 E(CDIH)=30.368 E(NCS )=0.000 E(NOE )=108.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.219 E(kin)=52.728 temperature=2.373 | | Etotal =67.138 grad(E)=0.236 E(BOND)=55.497 E(ANGL)=38.565 | | E(DIHE)=9.141 E(IMPR)=5.636 E(VDW )=41.568 E(ELEC)=75.554 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=8.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1248.246 E(kin)=11132.705 temperature=501.116 | | Etotal =-12380.951 grad(E)=37.215 E(BOND)=3750.462 E(ANGL)=3257.396 | | E(DIHE)=2808.260 E(IMPR)=301.126 E(VDW )=544.540 E(ELEC)=-23195.490 | | E(HARM)=0.000 E(CDIH)=29.395 E(NCS )=0.000 E(NOE )=123.359 | | 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 350 steps ----------------------- | E(kin)+E(total)=535.319 E(kin)=72.409 temperature=3.259 | | Etotal =540.981 grad(E)=0.467 E(BOND)=100.628 E(ANGL)=57.212 | | E(DIHE)=140.779 E(IMPR)=19.893 E(VDW )=125.660 E(ELEC)=361.705 | | E(HARM)=0.000 E(CDIH)=6.714 E(NCS )=0.000 E(NOE )=17.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 848984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 851549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 853869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 856102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 858545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2049.413 E(kin)=11064.079 temperature=498.027 | | Etotal =-13113.492 grad(E)=36.806 E(BOND)=3651.867 E(ANGL)=3233.529 | | E(DIHE)=2685.359 E(IMPR)=330.719 E(VDW )=485.027 E(ELEC)=-23670.399 | | E(HARM)=0.000 E(CDIH)=31.856 E(NCS )=0.000 E(NOE )=138.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2041.591 E(kin)=11114.682 temperature=500.305 | | Etotal =-13156.273 grad(E)=36.594 E(BOND)=3633.298 E(ANGL)=3241.550 | | E(DIHE)=2678.006 E(IMPR)=321.389 E(VDW )=542.364 E(ELEC)=-23719.313 | | E(HARM)=0.000 E(CDIH)=27.901 E(NCS )=0.000 E(NOE )=118.532 | | 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)=43.412 E(kin)=55.486 temperature=2.498 | | Etotal =63.165 grad(E)=0.163 E(BOND)=60.889 E(ANGL)=47.340 | | E(DIHE)=10.187 E(IMPR)=6.415 E(VDW )=76.088 E(ELEC)=75.542 | | E(HARM)=0.000 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=10.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1347.414 E(kin)=11130.452 temperature=501.015 | | Etotal =-12477.866 grad(E)=37.137 E(BOND)=3735.817 E(ANGL)=3255.416 | | E(DIHE)=2791.978 E(IMPR)=303.659 E(VDW )=544.268 E(ELEC)=-23260.968 | | E(HARM)=0.000 E(CDIH)=29.208 E(NCS )=0.000 E(NOE )=122.756 | | 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 400 steps ----------------------- | E(kin)+E(total)=565.528 E(kin)=70.768 temperature=3.185 | | Etotal =567.736 grad(E)=0.486 E(BOND)=104.044 E(ANGL)=56.317 | | E(DIHE)=138.600 E(IMPR)=19.908 E(VDW )=120.585 E(ELEC)=381.053 | | E(HARM)=0.000 E(CDIH)=6.810 E(NCS )=0.000 E(NOE )=16.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 861512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 864220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2163.595 E(kin)=11256.498 temperature=506.689 | | Etotal =-13420.092 grad(E)=36.214 E(BOND)=3556.902 E(ANGL)=3268.018 | | E(DIHE)=2659.477 E(IMPR)=308.785 E(VDW )=556.775 E(ELEC)=-23923.375 | | E(HARM)=0.000 E(CDIH)=26.427 E(NCS )=0.000 E(NOE )=126.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2052.221 E(kin)=11125.605 temperature=500.797 | | Etotal =-13177.826 grad(E)=36.591 E(BOND)=3638.048 E(ANGL)=3243.596 | | E(DIHE)=2651.754 E(IMPR)=317.518 E(VDW )=554.973 E(ELEC)=-23744.171 | | E(HARM)=0.000 E(CDIH)=34.186 E(NCS )=0.000 E(NOE )=126.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.913 E(kin)=58.925 temperature=2.652 | | Etotal =78.989 grad(E)=0.161 E(BOND)=51.644 E(ANGL)=44.095 | | E(DIHE)=10.272 E(IMPR)=10.716 E(VDW )=33.048 E(ELEC)=79.007 | | E(HARM)=0.000 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=6.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1425.726 E(kin)=11129.913 temperature=500.991 | | Etotal =-12555.639 grad(E)=37.077 E(BOND)=3724.954 E(ANGL)=3254.102 | | E(DIHE)=2776.398 E(IMPR)=305.199 E(VDW )=545.457 E(ELEC)=-23314.657 | | E(HARM)=0.000 E(CDIH)=29.761 E(NCS )=0.000 E(NOE )=123.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=577.487 E(kin)=69.568 temperature=3.131 | | Etotal =579.304 grad(E)=0.492 E(BOND)=104.224 E(ANGL)=55.218 | | E(DIHE)=137.947 E(IMPR)=19.596 E(VDW )=114.271 E(ELEC)=390.924 | | E(HARM)=0.000 E(CDIH)=6.912 E(NCS )=0.000 E(NOE )=15.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 874095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 875865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 882631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2380.134 E(kin)=11143.690 temperature=501.611 | | Etotal =-13523.824 grad(E)=35.608 E(BOND)=3557.784 E(ANGL)=3181.691 | | E(DIHE)=2717.100 E(IMPR)=293.074 E(VDW )=669.877 E(ELEC)=-24089.527 | | E(HARM)=0.000 E(CDIH)=38.276 E(NCS )=0.000 E(NOE )=107.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2290.863 E(kin)=11129.442 temperature=500.970 | | Etotal =-13420.306 grad(E)=36.337 E(BOND)=3614.302 E(ANGL)=3220.075 | | E(DIHE)=2680.609 E(IMPR)=300.316 E(VDW )=615.057 E(ELEC)=-24004.250 | | E(HARM)=0.000 E(CDIH)=31.527 E(NCS )=0.000 E(NOE )=122.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.813 E(kin)=86.451 temperature=3.891 | | Etotal =111.622 grad(E)=0.363 E(BOND)=61.190 E(ANGL)=65.826 | | E(DIHE)=14.835 E(IMPR)=6.548 E(VDW )=42.868 E(ELEC)=96.776 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=8.074 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1512.240 E(kin)=11129.866 temperature=500.989 | | Etotal =-12642.106 grad(E)=37.003 E(BOND)=3713.888 E(ANGL)=3250.700 | | E(DIHE)=2766.819 E(IMPR)=304.710 E(VDW )=552.417 E(ELEC)=-23383.616 | | E(HARM)=0.000 E(CDIH)=29.938 E(NCS )=0.000 E(NOE )=123.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=606.773 E(kin)=71.437 temperature=3.216 | | Etotal =608.743 grad(E)=0.530 E(BOND)=106.079 E(ANGL)=57.286 | | E(DIHE)=134.068 E(IMPR)=18.763 E(VDW )=111.228 E(ELEC)=425.764 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=15.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 884761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2553.203 E(kin)=11138.050 temperature=501.357 | | Etotal =-13691.254 grad(E)=35.855 E(BOND)=3596.259 E(ANGL)=3148.481 | | E(DIHE)=2691.283 E(IMPR)=316.252 E(VDW )=693.282 E(ELEC)=-24264.498 | | E(HARM)=0.000 E(CDIH)=27.830 E(NCS )=0.000 E(NOE )=99.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2417.837 E(kin)=11131.358 temperature=501.056 | | Etotal =-13549.195 grad(E)=36.178 E(BOND)=3598.537 E(ANGL)=3200.150 | | E(DIHE)=2698.719 E(IMPR)=305.401 E(VDW )=676.604 E(ELEC)=-24170.732 | | E(HARM)=0.000 E(CDIH)=31.077 E(NCS )=0.000 E(NOE )=111.049 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.565 E(kin)=55.218 temperature=2.486 | | Etotal =91.354 grad(E)=0.317 E(BOND)=53.578 E(ANGL)=59.820 | | E(DIHE)=18.638 E(IMPR)=7.959 E(VDW )=16.162 E(ELEC)=88.558 | | E(HARM)=0.000 E(CDIH)=6.838 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1594.567 E(kin)=11130.002 temperature=500.995 | | Etotal =-12724.569 grad(E)=36.928 E(BOND)=3703.402 E(ANGL)=3246.104 | | E(DIHE)=2760.628 E(IMPR)=304.773 E(VDW )=563.707 E(ELEC)=-23455.172 | | E(HARM)=0.000 E(CDIH)=30.042 E(NCS )=0.000 E(NOE )=121.948 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=634.659 E(kin)=70.119 temperature=3.156 | | Etotal =636.898 grad(E)=0.566 E(BOND)=107.659 E(ANGL)=59.328 | | E(DIHE)=129.441 E(IMPR)=18.051 E(VDW )=112.006 E(ELEC)=465.522 | | E(HARM)=0.000 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=15.009 | | 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 895155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 898937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2427.495 E(kin)=11161.263 temperature=502.402 | | Etotal =-13588.757 grad(E)=36.042 E(BOND)=3548.540 E(ANGL)=3210.813 | | E(DIHE)=2652.452 E(IMPR)=316.374 E(VDW )=421.461 E(ELEC)=-23912.800 | | E(HARM)=0.000 E(CDIH)=36.559 E(NCS )=0.000 E(NOE )=137.844 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2456.340 E(kin)=11092.211 temperature=499.294 | | Etotal =-13548.551 grad(E)=36.234 E(BOND)=3609.928 E(ANGL)=3196.328 | | E(DIHE)=2691.430 E(IMPR)=310.633 E(VDW )=587.460 E(ELEC)=-24087.633 | | E(HARM)=0.000 E(CDIH)=31.749 E(NCS )=0.000 E(NOE )=111.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.096 E(kin)=64.384 temperature=2.898 | | Etotal =83.781 grad(E)=0.282 E(BOND)=49.146 E(ANGL)=44.783 | | E(DIHE)=20.377 E(IMPR)=3.339 E(VDW )=67.224 E(ELEC)=134.324 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=12.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1666.381 E(kin)=11126.853 temperature=500.853 | | Etotal =-12793.234 grad(E)=36.870 E(BOND)=3695.612 E(ANGL)=3241.956 | | E(DIHE)=2754.861 E(IMPR)=305.261 E(VDW )=565.686 E(ELEC)=-23507.877 | | E(HARM)=0.000 E(CDIH)=30.184 E(NCS )=0.000 E(NOE )=121.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=652.941 E(kin)=70.437 temperature=3.171 | | Etotal =651.372 grad(E)=0.581 E(BOND)=107.207 E(ANGL)=59.857 | | E(DIHE)=125.535 E(IMPR)=17.385 E(VDW )=109.177 E(ELEC)=480.324 | | E(HARM)=0.000 E(CDIH)=6.767 E(NCS )=0.000 E(NOE )=15.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 904419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 907047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2529.261 E(kin)=11188.518 temperature=503.629 | | Etotal =-13717.779 grad(E)=35.999 E(BOND)=3488.252 E(ANGL)=3169.572 | | E(DIHE)=2680.950 E(IMPR)=296.565 E(VDW )=558.174 E(ELEC)=-24067.097 | | E(HARM)=0.000 E(CDIH)=29.502 E(NCS )=0.000 E(NOE )=126.303 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2540.499 E(kin)=11121.645 temperature=500.619 | | Etotal =-13662.144 grad(E)=36.105 E(BOND)=3588.386 E(ANGL)=3177.692 | | E(DIHE)=2660.955 E(IMPR)=309.547 E(VDW )=475.781 E(ELEC)=-24023.290 | | E(HARM)=0.000 E(CDIH)=31.535 E(NCS )=0.000 E(NOE )=117.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.896 E(kin)=62.746 temperature=2.824 | | Etotal =63.042 grad(E)=0.284 E(BOND)=50.871 E(ANGL)=52.329 | | E(DIHE)=18.011 E(IMPR)=6.634 E(VDW )=92.233 E(ELEC)=101.967 | | E(HARM)=0.000 E(CDIH)=7.405 E(NCS )=0.000 E(NOE )=10.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1733.621 E(kin)=11126.452 temperature=500.835 | | Etotal =-12860.073 grad(E)=36.811 E(BOND)=3687.364 E(ANGL)=3237.013 | | E(DIHE)=2747.638 E(IMPR)=305.591 E(VDW )=558.771 E(ELEC)=-23547.524 | | E(HARM)=0.000 E(CDIH)=30.288 E(NCS )=0.000 E(NOE )=120.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=669.293 E(kin)=69.890 temperature=3.146 | | Etotal =667.505 grad(E)=0.599 E(BOND)=107.818 E(ANGL)=61.735 | | E(DIHE)=123.280 E(IMPR)=16.843 E(VDW )=110.594 E(ELEC)=482.314 | | E(HARM)=0.000 E(CDIH)=6.828 E(NCS )=0.000 E(NOE )=14.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 911053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2700.526 E(kin)=11085.767 temperature=499.004 | | Etotal =-13786.293 grad(E)=36.180 E(BOND)=3462.144 E(ANGL)=3310.570 | | E(DIHE)=2656.392 E(IMPR)=319.178 E(VDW )=472.045 E(ELEC)=-24135.013 | | E(HARM)=0.000 E(CDIH)=37.811 E(NCS )=0.000 E(NOE )=90.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2594.852 E(kin)=11128.485 temperature=500.927 | | Etotal =-13723.337 grad(E)=36.065 E(BOND)=3572.431 E(ANGL)=3181.093 | | E(DIHE)=2658.130 E(IMPR)=316.484 E(VDW )=494.796 E(ELEC)=-24095.559 | | E(HARM)=0.000 E(CDIH)=33.076 E(NCS )=0.000 E(NOE )=116.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.772 E(kin)=55.638 temperature=2.504 | | Etotal =75.063 grad(E)=0.226 E(BOND)=56.232 E(ANGL)=62.198 | | E(DIHE)=14.336 E(IMPR)=11.651 E(VDW )=41.979 E(ELEC)=59.428 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=15.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1795.138 E(kin)=11126.597 temperature=500.842 | | Etotal =-12921.735 grad(E)=36.758 E(BOND)=3679.155 E(ANGL)=3233.019 | | E(DIHE)=2741.244 E(IMPR)=306.369 E(VDW )=554.201 E(ELEC)=-23586.670 | | E(HARM)=0.000 E(CDIH)=30.487 E(NCS )=0.000 E(NOE )=120.460 | | 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 700 steps ----------------------- | E(kin)+E(total)=682.126 E(kin)=68.971 temperature=3.105 | | Etotal =680.858 grad(E)=0.611 E(BOND)=109.070 E(ANGL)=63.425 | | E(DIHE)=121.072 E(IMPR)=16.762 E(VDW )=108.419 E(ELEC)=485.987 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=14.893 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 917333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2589.150 E(kin)=11184.558 temperature=503.451 | | Etotal =-13773.708 grad(E)=36.231 E(BOND)=3468.110 E(ANGL)=3238.119 | | E(DIHE)=2657.292 E(IMPR)=319.111 E(VDW )=387.057 E(ELEC)=-24019.161 | | E(HARM)=0.000 E(CDIH)=47.955 E(NCS )=0.000 E(NOE )=127.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2611.601 E(kin)=11097.404 temperature=499.527 | | Etotal =-13709.005 grad(E)=36.016 E(BOND)=3570.157 E(ANGL)=3209.090 | | E(DIHE)=2656.328 E(IMPR)=317.935 E(VDW )=448.695 E(ELEC)=-24060.794 | | E(HARM)=0.000 E(CDIH)=30.808 E(NCS )=0.000 E(NOE )=118.776 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.586 E(kin)=67.591 temperature=3.042 | | Etotal =82.857 grad(E)=0.254 E(BOND)=52.646 E(ANGL)=45.249 | | E(DIHE)=8.405 E(IMPR)=5.505 E(VDW )=28.090 E(ELEC)=81.156 | | E(HARM)=0.000 E(CDIH)=7.908 E(NCS )=0.000 E(NOE )=11.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1849.568 E(kin)=11124.651 temperature=500.754 | | Etotal =-12974.219 grad(E)=36.708 E(BOND)=3671.888 E(ANGL)=3231.423 | | E(DIHE)=2735.583 E(IMPR)=307.140 E(VDW )=547.167 E(ELEC)=-23618.278 | | E(HARM)=0.000 E(CDIH)=30.508 E(NCS )=0.000 E(NOE )=120.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=689.945 E(kin)=69.264 temperature=3.118 | | Etotal =686.794 grad(E)=0.622 E(BOND)=109.669 E(ANGL)=62.663 | | E(DIHE)=118.889 E(IMPR)=16.510 E(VDW )=108.242 E(ELEC)=484.628 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=14.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 924075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2646.107 E(kin)=11140.713 temperature=501.477 | | Etotal =-13786.821 grad(E)=36.037 E(BOND)=3498.152 E(ANGL)=3239.599 | | E(DIHE)=2628.258 E(IMPR)=311.724 E(VDW )=489.746 E(ELEC)=-24086.119 | | E(HARM)=0.000 E(CDIH)=31.332 E(NCS )=0.000 E(NOE )=100.486 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2614.666 E(kin)=11113.685 temperature=500.260 | | Etotal =-13728.351 grad(E)=35.983 E(BOND)=3568.347 E(ANGL)=3206.803 | | E(DIHE)=2647.730 E(IMPR)=310.576 E(VDW )=461.582 E(ELEC)=-24062.681 | | E(HARM)=0.000 E(CDIH)=33.703 E(NCS )=0.000 E(NOE )=105.589 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.842 E(kin)=60.976 temperature=2.745 | | Etotal =64.549 grad(E)=0.270 E(BOND)=58.909 E(ANGL)=46.826 | | E(DIHE)=13.582 E(IMPR)=7.779 E(VDW )=32.151 E(ELEC)=55.009 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=8.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1897.387 E(kin)=11123.966 temperature=500.723 | | Etotal =-13021.353 grad(E)=36.663 E(BOND)=3665.417 E(ANGL)=3229.885 | | E(DIHE)=2730.093 E(IMPR)=307.355 E(VDW )=541.818 E(ELEC)=-23646.053 | | E(HARM)=0.000 E(CDIH)=30.708 E(NCS )=0.000 E(NOE )=119.425 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=693.256 E(kin)=68.827 temperature=3.098 | | Etotal =689.775 grad(E)=0.631 E(BOND)=110.094 E(ANGL)=62.079 | | E(DIHE)=117.111 E(IMPR)=16.125 E(VDW )=107.135 E(ELEC)=481.608 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=14.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 929573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2845.269 E(kin)=11133.418 temperature=501.149 | | Etotal =-13978.687 grad(E)=35.437 E(BOND)=3440.390 E(ANGL)=3169.382 | | E(DIHE)=2639.254 E(IMPR)=306.983 E(VDW )=469.739 E(ELEC)=-24146.384 | | E(HARM)=0.000 E(CDIH)=25.036 E(NCS )=0.000 E(NOE )=116.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2741.917 E(kin)=11130.440 temperature=501.015 | | Etotal =-13872.357 grad(E)=35.808 E(BOND)=3535.970 E(ANGL)=3189.840 | | E(DIHE)=2635.811 E(IMPR)=304.960 E(VDW )=446.889 E(ELEC)=-24126.323 | | E(HARM)=0.000 E(CDIH)=30.839 E(NCS )=0.000 E(NOE )=109.658 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.207 E(kin)=40.567 temperature=1.826 | | Etotal =76.573 grad(E)=0.142 E(BOND)=56.058 E(ANGL)=60.921 | | E(DIHE)=8.017 E(IMPR)=6.633 E(VDW )=57.238 E(ELEC)=54.416 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=8.376 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1947.065 E(kin)=11124.347 temperature=500.740 | | Etotal =-13071.412 grad(E)=36.613 E(BOND)=3657.802 E(ANGL)=3227.529 | | E(DIHE)=2724.547 E(IMPR)=307.214 E(VDW )=536.234 E(ELEC)=-23674.304 | | E(HARM)=0.000 E(CDIH)=30.716 E(NCS )=0.000 E(NOE )=118.851 | | 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 850 steps ----------------------- | E(kin)+E(total)=701.477 E(kin)=67.510 temperature=3.039 | | Etotal =698.743 grad(E)=0.646 E(BOND)=111.894 E(ANGL)=62.723 | | E(DIHE)=115.776 E(IMPR)=15.736 E(VDW )=107.212 E(ELEC)=480.881 | | E(HARM)=0.000 E(CDIH)=6.860 E(NCS )=0.000 E(NOE )=14.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 934541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2816.911 E(kin)=11054.128 temperature=497.580 | | Etotal =-13871.039 grad(E)=35.862 E(BOND)=3507.332 E(ANGL)=3227.368 | | E(DIHE)=2619.077 E(IMPR)=290.778 E(VDW )=454.541 E(ELEC)=-24105.300 | | E(HARM)=0.000 E(CDIH)=33.761 E(NCS )=0.000 E(NOE )=101.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2820.921 E(kin)=11104.591 temperature=499.851 | | Etotal =-13925.512 grad(E)=35.752 E(BOND)=3515.431 E(ANGL)=3176.655 | | E(DIHE)=2643.198 E(IMPR)=297.558 E(VDW )=449.799 E(ELEC)=-24148.485 | | E(HARM)=0.000 E(CDIH)=33.296 E(NCS )=0.000 E(NOE )=107.035 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.980 E(kin)=54.862 temperature=2.470 | | Etotal =58.712 grad(E)=0.262 E(BOND)=68.054 E(ANGL)=32.435 | | E(DIHE)=12.774 E(IMPR)=7.945 E(VDW )=46.538 E(ELEC)=50.259 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=7.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1995.613 E(kin)=11123.249 temperature=500.691 | | Etotal =-13118.862 grad(E)=36.565 E(BOND)=3649.893 E(ANGL)=3224.703 | | E(DIHE)=2720.027 E(IMPR)=306.678 E(VDW )=531.432 E(ELEC)=-23700.648 | | E(HARM)=0.000 E(CDIH)=30.859 E(NCS )=0.000 E(NOE )=118.194 | | 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 900 steps ----------------------- | E(kin)+E(total)=710.519 E(kin)=67.023 temperature=3.017 | | Etotal =706.812 grad(E)=0.661 E(BOND)=114.654 E(ANGL)=62.529 | | E(DIHE)=114.087 E(IMPR)=15.565 E(VDW )=106.621 E(ELEC)=479.935 | | E(HARM)=0.000 E(CDIH)=6.943 E(NCS )=0.000 E(NOE )=14.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 939040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2832.587 E(kin)=10983.719 temperature=494.410 | | Etotal =-13816.305 grad(E)=35.832 E(BOND)=3537.230 E(ANGL)=3203.232 | | E(DIHE)=2644.032 E(IMPR)=294.070 E(VDW )=370.853 E(ELEC)=-23990.279 | | E(HARM)=0.000 E(CDIH)=25.369 E(NCS )=0.000 E(NOE )=99.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2878.649 E(kin)=11106.895 temperature=499.955 | | Etotal =-13985.544 grad(E)=35.663 E(BOND)=3502.213 E(ANGL)=3182.932 | | E(DIHE)=2627.376 E(IMPR)=295.028 E(VDW )=420.575 E(ELEC)=-24146.444 | | E(HARM)=0.000 E(CDIH)=32.339 E(NCS )=0.000 E(NOE )=100.437 | | 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)=61.501 E(kin)=66.406 temperature=2.989 | | Etotal =85.908 grad(E)=0.203 E(BOND)=57.375 E(ANGL)=48.321 | | E(DIHE)=7.424 E(IMPR)=5.999 E(VDW )=49.841 E(ELEC)=112.162 | | E(HARM)=0.000 E(CDIH)=5.752 E(NCS )=0.000 E(NOE )=4.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2042.088 E(kin)=11122.388 temperature=500.652 | | Etotal =-13164.477 grad(E)=36.517 E(BOND)=3642.120 E(ANGL)=3222.504 | | E(DIHE)=2715.151 E(IMPR)=306.064 E(VDW )=525.598 E(ELEC)=-23724.111 | | E(HARM)=0.000 E(CDIH)=30.937 E(NCS )=0.000 E(NOE )=117.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=719.267 E(kin)=67.090 temperature=3.020 | | Etotal =714.934 grad(E)=0.675 E(BOND)=117.108 E(ANGL)=62.562 | | E(DIHE)=112.967 E(IMPR)=15.433 E(VDW )=107.300 E(ELEC)=478.315 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=14.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2689.415 E(kin)=11088.619 temperature=499.132 | | Etotal =-13778.033 grad(E)=35.806 E(BOND)=3542.726 E(ANGL)=3224.544 | | E(DIHE)=2653.040 E(IMPR)=314.614 E(VDW )=206.600 E(ELEC)=-23862.325 | | E(HARM)=0.000 E(CDIH)=25.462 E(NCS )=0.000 E(NOE )=117.307 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2760.918 E(kin)=11093.248 temperature=499.340 | | Etotal =-13854.166 grad(E)=35.780 E(BOND)=3513.484 E(ANGL)=3204.192 | | E(DIHE)=2649.929 E(IMPR)=303.335 E(VDW )=271.501 E(ELEC)=-23936.123 | | E(HARM)=0.000 E(CDIH)=30.387 E(NCS )=0.000 E(NOE )=109.129 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.513 E(kin)=49.086 temperature=2.210 | | Etotal =63.765 grad(E)=0.094 E(BOND)=55.195 E(ANGL)=47.946 | | E(DIHE)=12.470 E(IMPR)=7.911 E(VDW )=54.258 E(ELEC)=84.635 | | E(HARM)=0.000 E(CDIH)=5.631 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2078.030 E(kin)=11120.931 temperature=500.587 | | Etotal =-13198.961 grad(E)=36.481 E(BOND)=3635.688 E(ANGL)=3221.589 | | E(DIHE)=2711.890 E(IMPR)=305.928 E(VDW )=512.893 E(ELEC)=-23734.711 | | E(HARM)=0.000 E(CDIH)=30.909 E(NCS )=0.000 E(NOE )=116.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=718.410 E(kin)=66.609 temperature=2.998 | | Etotal =713.002 grad(E)=0.678 E(BOND)=118.182 E(ANGL)=62.041 | | E(DIHE)=111.056 E(IMPR)=15.158 E(VDW )=118.961 E(ELEC)=468.870 | | E(HARM)=0.000 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=14.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2665.097 E(kin)=11115.065 temperature=500.322 | | Etotal =-13780.162 grad(E)=35.935 E(BOND)=3520.555 E(ANGL)=3256.437 | | E(DIHE)=2648.293 E(IMPR)=314.093 E(VDW )=267.054 E(ELEC)=-23917.607 | | E(HARM)=0.000 E(CDIH)=23.635 E(NCS )=0.000 E(NOE )=107.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2657.009 E(kin)=11106.709 temperature=499.946 | | Etotal =-13763.718 grad(E)=35.858 E(BOND)=3523.105 E(ANGL)=3248.576 | | E(DIHE)=2664.298 E(IMPR)=310.807 E(VDW )=247.826 E(ELEC)=-23897.060 | | E(HARM)=0.000 E(CDIH)=28.743 E(NCS )=0.000 E(NOE )=109.987 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.051 E(kin)=49.541 temperature=2.230 | | Etotal =50.557 grad(E)=0.166 E(BOND)=57.180 E(ANGL)=43.752 | | E(DIHE)=12.389 E(IMPR)=7.607 E(VDW )=23.341 E(ELEC)=40.086 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=12.084 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2105.600 E(kin)=11120.254 temperature=500.556 | | Etotal =-13225.854 grad(E)=36.451 E(BOND)=3630.327 E(ANGL)=3222.874 | | E(DIHE)=2709.623 E(IMPR)=306.160 E(VDW )=500.271 E(ELEC)=-23742.442 | | E(HARM)=0.000 E(CDIH)=30.806 E(NCS )=0.000 E(NOE )=116.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=711.875 E(kin)=65.967 temperature=2.969 | | Etotal =706.223 grad(E)=0.676 E(BOND)=118.458 E(ANGL)=61.563 | | E(DIHE)=108.886 E(IMPR)=14.922 E(VDW )=129.190 E(ELEC)=458.958 | | E(HARM)=0.000 E(CDIH)=6.854 E(NCS )=0.000 E(NOE )=14.651 | | 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 947826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2827.183 E(kin)=11062.980 temperature=497.978 | | Etotal =-13890.163 grad(E)=35.750 E(BOND)=3566.774 E(ANGL)=3190.895 | | E(DIHE)=2682.649 E(IMPR)=300.602 E(VDW )=412.990 E(ELEC)=-24182.423 | | E(HARM)=0.000 E(CDIH)=29.473 E(NCS )=0.000 E(NOE )=108.877 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2729.162 E(kin)=11126.186 temperature=500.823 | | Etotal =-13855.348 grad(E)=35.829 E(BOND)=3509.007 E(ANGL)=3213.510 | | E(DIHE)=2672.275 E(IMPR)=308.786 E(VDW )=236.796 E(ELEC)=-23932.108 | | E(HARM)=0.000 E(CDIH)=28.197 E(NCS )=0.000 E(NOE )=108.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.174 E(kin)=38.418 temperature=1.729 | | Etotal =69.993 grad(E)=0.183 E(BOND)=56.757 E(ANGL)=38.971 | | E(DIHE)=13.322 E(IMPR)=4.952 E(VDW )=55.019 E(ELEC)=112.604 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=8.966 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2133.944 E(kin)=11120.524 temperature=500.568 | | Etotal =-13254.468 grad(E)=36.423 E(BOND)=3624.813 E(ANGL)=3222.448 | | E(DIHE)=2707.926 E(IMPR)=306.280 E(VDW )=488.294 E(ELEC)=-23751.063 | | E(HARM)=0.000 E(CDIH)=30.688 E(NCS )=0.000 E(NOE )=116.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=707.630 E(kin)=64.980 temperature=2.925 | | Etotal =702.493 grad(E)=0.674 E(BOND)=119.078 E(ANGL)=60.750 | | E(DIHE)=106.704 E(IMPR)=14.627 E(VDW )=138.134 E(ELEC)=450.783 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=14.546 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 950444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2798.965 E(kin)=11216.988 temperature=504.910 | | Etotal =-14015.954 grad(E)=35.530 E(BOND)=3579.728 E(ANGL)=3081.257 | | E(DIHE)=2665.137 E(IMPR)=309.677 E(VDW )=328.065 E(ELEC)=-24100.301 | | E(HARM)=0.000 E(CDIH)=27.420 E(NCS )=0.000 E(NOE )=93.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2787.480 E(kin)=11108.297 temperature=500.018 | | Etotal =-13895.776 grad(E)=35.755 E(BOND)=3509.672 E(ANGL)=3217.621 | | E(DIHE)=2676.024 E(IMPR)=312.626 E(VDW )=378.765 E(ELEC)=-24122.691 | | E(HARM)=0.000 E(CDIH)=29.454 E(NCS )=0.000 E(NOE )=102.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.694 E(kin)=57.789 temperature=2.601 | | Etotal =59.483 grad(E)=0.183 E(BOND)=58.094 E(ANGL)=48.796 | | E(DIHE)=12.296 E(IMPR)=5.489 E(VDW )=53.190 E(ELEC)=66.279 | | E(HARM)=0.000 E(CDIH)=6.531 E(NCS )=0.000 E(NOE )=8.605 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2162.359 E(kin)=11119.992 temperature=500.544 | | Etotal =-13282.351 grad(E)=36.394 E(BOND)=3619.807 E(ANGL)=3222.238 | | E(DIHE)=2706.539 E(IMPR)=306.556 E(VDW )=483.532 E(ELEC)=-23767.221 | | E(HARM)=0.000 E(CDIH)=30.634 E(NCS )=0.000 E(NOE )=115.565 | | E(COUP)=0.000 E(CARB)=0.000 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)=704.817 E(kin)=64.732 temperature=2.914 | | Etotal =699.498 grad(E)=0.674 E(BOND)=119.420 E(ANGL)=60.288 | | E(DIHE)=104.593 E(IMPR)=14.409 E(VDW )=137.380 E(ELEC)=447.554 | | E(HARM)=0.000 E(CDIH)=6.811 E(NCS )=0.000 E(NOE )=14.597 | | 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 952758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2864.326 E(kin)=11141.996 temperature=501.535 | | Etotal =-14006.322 grad(E)=35.449 E(BOND)=3597.033 E(ANGL)=3153.507 | | E(DIHE)=2666.376 E(IMPR)=315.545 E(VDW )=246.228 E(ELEC)=-24107.746 | | E(HARM)=0.000 E(CDIH)=29.548 E(NCS )=0.000 E(NOE )=93.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2871.874 E(kin)=11113.759 temperature=500.264 | | Etotal =-13985.633 grad(E)=35.697 E(BOND)=3508.562 E(ANGL)=3191.014 | | E(DIHE)=2669.664 E(IMPR)=308.963 E(VDW )=274.810 E(ELEC)=-24076.227 | | E(HARM)=0.000 E(CDIH)=29.335 E(NCS )=0.000 E(NOE )=108.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.021 E(kin)=56.657 temperature=2.550 | | Etotal =62.269 grad(E)=0.212 E(BOND)=55.272 E(ANGL)=44.626 | | E(DIHE)=10.284 E(IMPR)=9.204 E(VDW )=26.466 E(ELEC)=44.820 | | E(HARM)=0.000 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=9.991 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-2191.922 E(kin)=11119.732 temperature=500.533 | | Etotal =-13311.654 grad(E)=36.365 E(BOND)=3615.171 E(ANGL)=3220.937 | | E(DIHE)=2705.002 E(IMPR)=306.656 E(VDW )=474.836 E(ELEC)=-23780.096 | | E(HARM)=0.000 E(CDIH)=30.580 E(NCS )=0.000 E(NOE )=115.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=704.436 E(kin)=64.428 temperature=2.900 | | Etotal =699.158 grad(E)=0.676 E(BOND)=119.534 E(ANGL)=60.042 | | E(DIHE)=102.677 E(IMPR)=14.239 E(VDW )=140.910 E(ELEC)=442.555 | | E(HARM)=0.000 E(CDIH)=6.760 E(NCS )=0.000 E(NOE )=14.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2896.498 E(kin)=11150.830 temperature=501.932 | | Etotal =-14047.328 grad(E)=35.149 E(BOND)=3558.956 E(ANGL)=3207.993 | | E(DIHE)=2660.209 E(IMPR)=294.324 E(VDW )=369.874 E(ELEC)=-24270.170 | | E(HARM)=0.000 E(CDIH)=30.423 E(NCS )=0.000 E(NOE )=101.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2879.558 E(kin)=11110.985 temperature=500.139 | | Etotal =-13990.543 grad(E)=35.661 E(BOND)=3506.072 E(ANGL)=3225.138 | | E(DIHE)=2662.160 E(IMPR)=306.110 E(VDW )=348.135 E(ELEC)=-24181.190 | | E(HARM)=0.000 E(CDIH)=27.706 E(NCS )=0.000 E(NOE )=115.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.932 E(kin)=52.909 temperature=2.382 | | Etotal =53.052 grad(E)=0.206 E(BOND)=57.789 E(ANGL)=47.555 | | E(DIHE)=6.529 E(IMPR)=5.701 E(VDW )=60.494 E(ELEC)=75.446 | | E(HARM)=0.000 E(CDIH)=6.240 E(NCS )=0.000 E(NOE )=14.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2219.427 E(kin)=11119.382 temperature=500.517 | | Etotal =-13338.810 grad(E)=36.336 E(BOND)=3610.807 E(ANGL)=3221.105 | | E(DIHE)=2703.289 E(IMPR)=306.634 E(VDW )=469.768 E(ELEC)=-23796.140 | | E(HARM)=0.000 E(CDIH)=30.465 E(NCS )=0.000 E(NOE )=115.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=703.245 E(kin)=64.030 temperature=2.882 | | Etotal =697.911 grad(E)=0.678 E(BOND)=119.614 E(ANGL)=59.599 | | E(DIHE)=100.960 E(IMPR)=13.998 E(VDW )=140.799 E(ELEC)=440.938 | | E(HARM)=0.000 E(CDIH)=6.763 E(NCS )=0.000 E(NOE )=14.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2904.353 E(kin)=11120.623 temperature=500.573 | | Etotal =-14024.976 grad(E)=35.393 E(BOND)=3607.681 E(ANGL)=3221.272 | | E(DIHE)=2611.220 E(IMPR)=329.113 E(VDW )=177.984 E(ELEC)=-24095.658 | | E(HARM)=0.000 E(CDIH)=22.482 E(NCS )=0.000 E(NOE )=100.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2873.907 E(kin)=11109.880 temperature=500.089 | | Etotal =-13983.788 grad(E)=35.660 E(BOND)=3501.964 E(ANGL)=3235.956 | | E(DIHE)=2640.878 E(IMPR)=314.280 E(VDW )=283.378 E(ELEC)=-24103.434 | | E(HARM)=0.000 E(CDIH)=28.276 E(NCS )=0.000 E(NOE )=114.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.787 E(kin)=60.001 temperature=2.701 | | Etotal =64.731 grad(E)=0.335 E(BOND)=66.190 E(ANGL)=41.858 | | E(DIHE)=13.729 E(IMPR)=7.784 E(VDW )=55.780 E(ELEC)=61.509 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=9.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2244.600 E(kin)=11119.017 temperature=500.500 | | Etotal =-13363.616 grad(E)=36.310 E(BOND)=3606.621 E(ANGL)=3221.676 | | E(DIHE)=2700.888 E(IMPR)=306.928 E(VDW )=462.599 E(ELEC)=-23807.959 | | E(HARM)=0.000 E(CDIH)=30.381 E(NCS )=0.000 E(NOE )=115.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=700.991 E(kin)=63.906 temperature=2.877 | | Etotal =695.623 grad(E)=0.680 E(BOND)=119.849 E(ANGL)=59.084 | | E(DIHE)=99.761 E(IMPR)=13.889 E(VDW )=143.060 E(ELEC)=436.562 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=14.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3010.246 E(kin)=11056.846 temperature=497.702 | | Etotal =-14067.091 grad(E)=35.435 E(BOND)=3588.663 E(ANGL)=3149.692 | | E(DIHE)=2647.527 E(IMPR)=316.262 E(VDW )=304.573 E(ELEC)=-24196.432 | | E(HARM)=0.000 E(CDIH)=25.524 E(NCS )=0.000 E(NOE )=97.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2949.333 E(kin)=11119.006 temperature=500.500 | | Etotal =-14068.338 grad(E)=35.617 E(BOND)=3493.224 E(ANGL)=3243.758 | | E(DIHE)=2631.563 E(IMPR)=319.318 E(VDW )=239.564 E(ELEC)=-24131.069 | | E(HARM)=0.000 E(CDIH)=27.732 E(NCS )=0.000 E(NOE )=107.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.493 E(kin)=68.532 temperature=3.085 | | Etotal =73.358 grad(E)=0.256 E(BOND)=66.045 E(ANGL)=45.001 | | E(DIHE)=11.016 E(IMPR)=8.048 E(VDW )=34.651 E(ELEC)=58.416 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=4.959 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2270.701 E(kin)=11119.016 temperature=500.500 | | Etotal =-13389.717 grad(E)=36.285 E(BOND)=3602.421 E(ANGL)=3222.494 | | E(DIHE)=2698.321 E(IMPR)=307.387 E(VDW )=454.338 E(ELEC)=-23819.926 | | E(HARM)=0.000 E(CDIH)=30.283 E(NCS )=0.000 E(NOE )=114.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=700.681 E(kin)=64.083 temperature=2.885 | | Etotal =695.616 grad(E)=0.682 E(BOND)=120.216 E(ANGL)=58.771 | | E(DIHE)=98.791 E(IMPR)=13.915 E(VDW )=146.720 E(ELEC)=432.871 | | E(HARM)=0.000 E(CDIH)=6.709 E(NCS )=0.000 E(NOE )=14.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 957464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2867.997 E(kin)=11098.150 temperature=499.561 | | Etotal =-13966.148 grad(E)=35.637 E(BOND)=3521.882 E(ANGL)=3229.321 | | E(DIHE)=2665.547 E(IMPR)=305.870 E(VDW )=219.596 E(ELEC)=-24053.998 | | E(HARM)=0.000 E(CDIH)=34.374 E(NCS )=0.000 E(NOE )=111.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2918.782 E(kin)=11092.437 temperature=499.304 | | Etotal =-14011.219 grad(E)=35.536 E(BOND)=3486.635 E(ANGL)=3226.721 | | E(DIHE)=2645.571 E(IMPR)=310.416 E(VDW )=293.908 E(ELEC)=-24113.242 | | E(HARM)=0.000 E(CDIH)=28.484 E(NCS )=0.000 E(NOE )=110.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.492 E(kin)=62.496 temperature=2.813 | | Etotal =73.471 grad(E)=0.229 E(BOND)=54.537 E(ANGL)=52.326 | | E(DIHE)=14.542 E(IMPR)=6.000 E(VDW )=41.843 E(ELEC)=47.487 | | E(HARM)=0.000 E(CDIH)=5.139 E(NCS )=0.000 E(NOE )=9.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2293.847 E(kin)=11118.067 temperature=500.458 | | Etotal =-13411.914 grad(E)=36.258 E(BOND)=3598.286 E(ANGL)=3222.645 | | E(DIHE)=2696.437 E(IMPR)=307.495 E(VDW )=448.609 E(ELEC)=-23830.402 | | E(HARM)=0.000 E(CDIH)=30.218 E(NCS )=0.000 E(NOE )=114.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=698.553 E(kin)=64.217 temperature=2.891 | | Etotal =692.889 grad(E)=0.685 E(BOND)=120.432 E(ANGL)=58.558 | | E(DIHE)=97.542 E(IMPR)=13.723 E(VDW )=147.333 E(ELEC)=428.636 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=14.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959660 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2819.756 E(kin)=11075.098 temperature=498.523 | | Etotal =-13894.853 grad(E)=35.638 E(BOND)=3484.651 E(ANGL)=3227.128 | | E(DIHE)=2642.780 E(IMPR)=302.564 E(VDW )=224.525 E(ELEC)=-23912.903 | | E(HARM)=0.000 E(CDIH)=40.985 E(NCS )=0.000 E(NOE )=95.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2855.898 E(kin)=11101.627 temperature=499.718 | | Etotal =-13957.525 grad(E)=35.585 E(BOND)=3497.471 E(ANGL)=3216.994 | | E(DIHE)=2669.571 E(IMPR)=305.872 E(VDW )=195.221 E(ELEC)=-23978.231 | | E(HARM)=0.000 E(CDIH)=28.440 E(NCS )=0.000 E(NOE )=107.136 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.983 E(kin)=45.467 temperature=2.047 | | Etotal =49.797 grad(E)=0.211 E(BOND)=51.637 E(ANGL)=38.498 | | E(DIHE)=10.371 E(IMPR)=5.109 E(VDW )=32.702 E(ELEC)=53.546 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=7.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2313.228 E(kin)=11117.500 temperature=500.432 | | Etotal =-13430.728 grad(E)=36.235 E(BOND)=3594.810 E(ANGL)=3222.450 | | E(DIHE)=2695.510 E(IMPR)=307.439 E(VDW )=439.871 E(ELEC)=-23835.499 | | E(HARM)=0.000 E(CDIH)=30.157 E(NCS )=0.000 E(NOE )=114.533 | | 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 1450 steps ----------------------- | E(kin)+E(total)=694.031 E(kin)=63.733 temperature=2.869 | | Etotal =688.140 grad(E)=0.686 E(BOND)=120.141 E(ANGL)=57.992 | | E(DIHE)=95.990 E(IMPR)=13.521 E(VDW )=152.095 E(ELEC)=422.161 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=13.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2820.581 E(kin)=11080.034 temperature=498.746 | | Etotal =-13900.615 grad(E)=35.760 E(BOND)=3565.170 E(ANGL)=3223.774 | | E(DIHE)=2617.762 E(IMPR)=318.670 E(VDW )=275.166 E(ELEC)=-24028.773 | | E(HARM)=0.000 E(CDIH)=33.978 E(NCS )=0.000 E(NOE )=93.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2831.475 E(kin)=11108.624 temperature=500.033 | | Etotal =-13940.099 grad(E)=35.615 E(BOND)=3509.212 E(ANGL)=3214.518 | | E(DIHE)=2630.490 E(IMPR)=313.029 E(VDW )=240.911 E(ELEC)=-23983.531 | | E(HARM)=0.000 E(CDIH)=26.996 E(NCS )=0.000 E(NOE )=108.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.216 E(kin)=43.436 temperature=1.955 | | Etotal =49.823 grad(E)=0.182 E(BOND)=57.401 E(ANGL)=36.474 | | E(DIHE)=14.582 E(IMPR)=7.615 E(VDW )=64.630 E(ELEC)=54.943 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=13.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2330.503 E(kin)=11117.204 temperature=500.419 | | Etotal =-13447.707 grad(E)=36.214 E(BOND)=3591.956 E(ANGL)=3222.186 | | E(DIHE)=2693.343 E(IMPR)=307.626 E(VDW )=433.239 E(ELEC)=-23840.434 | | E(HARM)=0.000 E(CDIH)=30.052 E(NCS )=0.000 E(NOE )=114.325 | | 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 1500 steps ----------------------- | E(kin)+E(total)=688.699 E(kin)=63.182 temperature=2.844 | | Etotal =682.785 grad(E)=0.684 E(BOND)=119.577 E(ANGL)=57.422 | | E(DIHE)=95.133 E(IMPR)=13.404 E(VDW )=154.197 E(ELEC)=416.036 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=13.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2719.525 E(kin)=11127.548 temperature=500.884 | | Etotal =-13847.073 grad(E)=35.815 E(BOND)=3533.041 E(ANGL)=3222.958 | | E(DIHE)=2618.302 E(IMPR)=300.417 E(VDW )=226.890 E(ELEC)=-23913.281 | | E(HARM)=0.000 E(CDIH)=25.783 E(NCS )=0.000 E(NOE )=138.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2790.361 E(kin)=11096.881 temperature=499.504 | | Etotal =-13887.242 grad(E)=35.670 E(BOND)=3514.664 E(ANGL)=3237.695 | | E(DIHE)=2620.644 E(IMPR)=304.401 E(VDW )=196.703 E(ELEC)=-23910.624 | | E(HARM)=0.000 E(CDIH)=27.862 E(NCS )=0.000 E(NOE )=121.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.643 E(kin)=50.868 temperature=2.290 | | Etotal =76.874 grad(E)=0.227 E(BOND)=60.312 E(ANGL)=50.942 | | E(DIHE)=14.527 E(IMPR)=11.742 E(VDW )=25.976 E(ELEC)=41.550 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=9.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2345.337 E(kin)=11116.549 temperature=500.389 | | Etotal =-13461.886 grad(E)=36.197 E(BOND)=3589.463 E(ANGL)=3222.686 | | E(DIHE)=2690.998 E(IMPR)=307.522 E(VDW )=425.609 E(ELEC)=-23842.698 | | E(HARM)=0.000 E(CDIH)=29.981 E(NCS )=0.000 E(NOE )=114.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=682.430 E(kin)=62.925 temperature=2.832 | | Etotal =676.298 grad(E)=0.681 E(BOND)=118.917 E(ANGL)=57.290 | | E(DIHE)=94.499 E(IMPR)=13.365 E(VDW )=157.410 E(ELEC)=409.526 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=13.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2752.771 E(kin)=11122.472 temperature=500.656 | | Etotal =-13875.243 grad(E)=35.870 E(BOND)=3480.374 E(ANGL)=3242.014 | | E(DIHE)=2627.485 E(IMPR)=299.185 E(VDW )=110.556 E(ELEC)=-23776.316 | | E(HARM)=0.000 E(CDIH)=30.231 E(NCS )=0.000 E(NOE )=111.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2750.581 E(kin)=11112.791 temperature=500.220 | | Etotal =-13863.372 grad(E)=35.709 E(BOND)=3522.615 E(ANGL)=3203.467 | | E(DIHE)=2620.339 E(IMPR)=307.038 E(VDW )=229.124 E(ELEC)=-23885.063 | | E(HARM)=0.000 E(CDIH)=31.721 E(NCS )=0.000 E(NOE )=107.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.187 E(kin)=59.650 temperature=2.685 | | Etotal =59.943 grad(E)=0.257 E(BOND)=48.190 E(ANGL)=43.191 | | E(DIHE)=17.753 E(IMPR)=8.845 E(VDW )=40.839 E(ELEC)=47.497 | | E(HARM)=0.000 E(CDIH)=5.799 E(NCS )=0.000 E(NOE )=15.842 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2358.001 E(kin)=11116.431 temperature=500.384 | | Etotal =-13474.432 grad(E)=36.181 E(BOND)=3587.374 E(ANGL)=3222.086 | | E(DIHE)=2688.790 E(IMPR)=307.506 E(VDW )=419.469 E(ELEC)=-23844.022 | | E(HARM)=0.000 E(CDIH)=30.035 E(NCS )=0.000 E(NOE )=114.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=675.383 E(kin)=62.828 temperature=2.828 | | Etotal =669.386 grad(E)=0.677 E(BOND)=117.929 E(ANGL)=57.000 | | E(DIHE)=93.872 E(IMPR)=13.248 E(VDW )=158.822 E(ELEC)=403.232 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=14.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2734.510 E(kin)=11065.630 temperature=498.097 | | Etotal =-13800.141 grad(E)=36.407 E(BOND)=3550.729 E(ANGL)=3264.945 | | E(DIHE)=2627.642 E(IMPR)=312.541 E(VDW )=299.719 E(ELEC)=-23986.486 | | E(HARM)=0.000 E(CDIH)=38.227 E(NCS )=0.000 E(NOE )=92.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2781.141 E(kin)=11106.876 temperature=499.954 | | Etotal =-13888.018 grad(E)=35.721 E(BOND)=3528.591 E(ANGL)=3210.105 | | E(DIHE)=2638.954 E(IMPR)=312.341 E(VDW )=224.829 E(ELEC)=-23933.447 | | E(HARM)=0.000 E(CDIH)=32.193 E(NCS )=0.000 E(NOE )=98.416 | | 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)=33.430 E(kin)=76.137 temperature=3.427 | | Etotal =84.404 grad(E)=0.426 E(BOND)=61.488 E(ANGL)=58.610 | | E(DIHE)=8.222 E(IMPR)=9.785 E(VDW )=41.106 E(ELEC)=79.817 | | E(HARM)=0.000 E(CDIH)=6.006 E(NCS )=0.000 E(NOE )=7.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2370.823 E(kin)=11116.142 temperature=500.371 | | Etotal =-13486.965 grad(E)=36.167 E(BOND)=3585.593 E(ANGL)=3221.723 | | E(DIHE)=2687.280 E(IMPR)=307.653 E(VDW )=413.571 E(ELEC)=-23846.731 | | E(HARM)=0.000 E(CDIH)=30.101 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=669.040 E(kin)=63.294 temperature=2.849 | | Etotal =663.130 grad(E)=0.675 E(BOND)=117.055 E(ANGL)=57.087 | | E(DIHE)=92.844 E(IMPR)=13.182 E(VDW )=160.077 E(ELEC)=397.614 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=14.152 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 964065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2908.132 E(kin)=11122.945 temperature=500.677 | | Etotal =-14031.076 grad(E)=35.889 E(BOND)=3474.566 E(ANGL)=3216.442 | | E(DIHE)=2618.029 E(IMPR)=328.084 E(VDW )=377.454 E(ELEC)=-24176.067 | | E(HARM)=0.000 E(CDIH)=27.881 E(NCS )=0.000 E(NOE )=102.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2830.248 E(kin)=11129.061 temperature=500.952 | | Etotal =-13959.309 grad(E)=35.731 E(BOND)=3539.825 E(ANGL)=3205.660 | | E(DIHE)=2618.676 E(IMPR)=331.506 E(VDW )=302.737 E(ELEC)=-24097.648 | | E(HARM)=0.000 E(CDIH)=28.092 E(NCS )=0.000 E(NOE )=111.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.527 E(kin)=56.280 temperature=2.533 | | Etotal =69.887 grad(E)=0.328 E(BOND)=53.135 E(ANGL)=49.577 | | E(DIHE)=11.288 E(IMPR)=7.701 E(VDW )=45.742 E(ELEC)=94.464 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=13.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2384.335 E(kin)=11116.522 temperature=500.388 | | Etotal =-13500.857 grad(E)=36.155 E(BOND)=3584.247 E(ANGL)=3221.250 | | E(DIHE)=2685.262 E(IMPR)=308.354 E(VDW )=410.311 E(ELEC)=-23854.111 | | E(HARM)=0.000 E(CDIH)=30.042 E(NCS )=0.000 E(NOE )=113.788 | | 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 1700 steps ----------------------- | E(kin)+E(total)=663.716 E(kin)=63.136 temperature=2.842 | | Etotal =658.271 grad(E)=0.672 E(BOND)=115.939 E(ANGL)=56.945 | | E(DIHE)=92.220 E(IMPR)=13.662 E(VDW )=159.007 E(ELEC)=394.343 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=14.129 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 962843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2748.620 E(kin)=11099.189 temperature=499.608 | | Etotal =-13847.809 grad(E)=36.031 E(BOND)=3484.066 E(ANGL)=3207.188 | | E(DIHE)=2631.144 E(IMPR)=323.226 E(VDW )=159.138 E(ELEC)=-23804.530 | | E(HARM)=0.000 E(CDIH)=43.123 E(NCS )=0.000 E(NOE )=108.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2828.165 E(kin)=11087.853 temperature=499.098 | | Etotal =-13916.017 grad(E)=35.700 E(BOND)=3523.453 E(ANGL)=3212.736 | | E(DIHE)=2625.890 E(IMPR)=325.900 E(VDW )=263.200 E(ELEC)=-23993.216 | | E(HARM)=0.000 E(CDIH)=32.414 E(NCS )=0.000 E(NOE )=93.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.074 E(kin)=44.782 temperature=2.016 | | Etotal =70.297 grad(E)=0.261 E(BOND)=48.176 E(ANGL)=39.775 | | E(DIHE)=15.881 E(IMPR)=5.504 E(VDW )=66.064 E(ELEC)=103.324 | | E(HARM)=0.000 E(CDIH)=6.688 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2397.016 E(kin)=11115.703 temperature=500.351 | | Etotal =-13512.719 grad(E)=36.142 E(BOND)=3582.510 E(ANGL)=3221.007 | | E(DIHE)=2683.566 E(IMPR)=308.856 E(VDW )=406.108 E(ELEC)=-23858.086 | | E(HARM)=0.000 E(CDIH)=30.110 E(NCS )=0.000 E(NOE )=113.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=658.404 E(kin)=62.868 temperature=2.830 | | Etotal =652.583 grad(E)=0.668 E(BOND)=115.007 E(ANGL)=56.545 | | E(DIHE)=91.469 E(IMPR)=13.810 E(VDW )=159.016 E(ELEC)=389.750 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=14.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2874.750 E(kin)=11223.312 temperature=505.195 | | Etotal =-14098.063 grad(E)=35.531 E(BOND)=3513.293 E(ANGL)=3180.352 | | E(DIHE)=2634.072 E(IMPR)=314.493 E(VDW )=187.967 E(ELEC)=-24065.162 | | E(HARM)=0.000 E(CDIH)=35.120 E(NCS )=0.000 E(NOE )=101.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2766.117 E(kin)=11126.023 temperature=500.816 | | Etotal =-13892.140 grad(E)=35.790 E(BOND)=3527.131 E(ANGL)=3209.726 | | E(DIHE)=2641.125 E(IMPR)=308.188 E(VDW )=188.606 E(ELEC)=-23912.395 | | E(HARM)=0.000 E(CDIH)=33.301 E(NCS )=0.000 E(NOE )=112.178 | | 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)=35.372 E(kin)=64.163 temperature=2.888 | | Etotal =86.157 grad(E)=0.344 E(BOND)=69.051 E(ANGL)=52.432 | | E(DIHE)=17.459 E(IMPR)=12.414 E(VDW )=22.631 E(ELEC)=80.500 | | E(HARM)=0.000 E(CDIH)=6.839 E(NCS )=0.000 E(NOE )=6.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2407.269 E(kin)=11115.989 temperature=500.364 | | Etotal =-13523.259 grad(E)=36.132 E(BOND)=3580.971 E(ANGL)=3220.694 | | E(DIHE)=2682.387 E(IMPR)=308.837 E(VDW )=400.066 E(ELEC)=-23859.594 | | E(HARM)=0.000 E(CDIH)=30.198 E(NCS )=0.000 E(NOE )=113.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=652.049 E(kin)=62.928 temperature=2.833 | | Etotal =646.629 grad(E)=0.664 E(BOND)=114.344 E(ANGL)=56.465 | | E(DIHE)=90.506 E(IMPR)=13.774 E(VDW )=160.859 E(ELEC)=384.637 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=14.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2882.455 E(kin)=11073.457 temperature=498.450 | | Etotal =-13955.912 grad(E)=35.988 E(BOND)=3559.080 E(ANGL)=3187.449 | | E(DIHE)=2610.508 E(IMPR)=327.204 E(VDW )=319.868 E(ELEC)=-24111.377 | | E(HARM)=0.000 E(CDIH)=28.816 E(NCS )=0.000 E(NOE )=122.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2883.761 E(kin)=11106.338 temperature=499.930 | | Etotal =-13990.100 grad(E)=35.789 E(BOND)=3525.752 E(ANGL)=3227.068 | | E(DIHE)=2631.748 E(IMPR)=330.222 E(VDW )=232.387 E(ELEC)=-24074.610 | | E(HARM)=0.000 E(CDIH)=27.499 E(NCS )=0.000 E(NOE )=109.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.211 E(kin)=53.391 temperature=2.403 | | Etotal =58.624 grad(E)=0.240 E(BOND)=55.908 E(ANGL)=49.269 | | E(DIHE)=11.355 E(IMPR)=10.124 E(VDW )=45.216 E(ELEC)=57.926 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=7.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2420.147 E(kin)=11115.729 temperature=500.352 | | Etotal =-13535.876 grad(E)=36.123 E(BOND)=3579.479 E(ANGL)=3220.866 | | E(DIHE)=2681.018 E(IMPR)=309.415 E(VDW )=395.534 E(ELEC)=-23865.406 | | E(HARM)=0.000 E(CDIH)=30.125 E(NCS )=0.000 E(NOE )=113.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=647.821 E(kin)=62.708 temperature=2.823 | | Etotal =642.381 grad(E)=0.658 E(BOND)=113.516 E(ANGL)=56.292 | | E(DIHE)=89.671 E(IMPR)=14.120 E(VDW )=161.155 E(ELEC)=381.121 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=14.079 | | 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 958644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2856.702 E(kin)=11110.395 temperature=500.112 | | Etotal =-13967.097 grad(E)=35.791 E(BOND)=3521.997 E(ANGL)=3189.424 | | E(DIHE)=2631.882 E(IMPR)=302.804 E(VDW )=126.293 E(ELEC)=-23860.578 | | E(HARM)=0.000 E(CDIH)=22.804 E(NCS )=0.000 E(NOE )=98.276 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2850.424 E(kin)=11105.575 temperature=499.895 | | Etotal =-13955.999 grad(E)=35.789 E(BOND)=3526.726 E(ANGL)=3212.421 | | E(DIHE)=2618.776 E(IMPR)=310.722 E(VDW )=172.621 E(ELEC)=-23941.003 | | E(HARM)=0.000 E(CDIH)=29.572 E(NCS )=0.000 E(NOE )=114.165 | | 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)=18.711 E(kin)=40.793 temperature=1.836 | | Etotal =41.202 grad(E)=0.164 E(BOND)=61.297 E(ANGL)=50.648 | | E(DIHE)=11.998 E(IMPR)=10.973 E(VDW )=62.680 E(ELEC)=102.328 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=11.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2431.470 E(kin)=11115.461 temperature=500.340 | | Etotal =-13546.932 grad(E)=36.114 E(BOND)=3578.091 E(ANGL)=3220.644 | | E(DIHE)=2679.380 E(IMPR)=309.450 E(VDW )=389.668 E(ELEC)=-23867.395 | | E(HARM)=0.000 E(CDIH)=30.111 E(NCS )=0.000 E(NOE )=113.121 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=642.947 E(kin)=62.252 temperature=2.802 | | Etotal =637.464 grad(E)=0.652 E(BOND)=112.769 E(ANGL)=56.167 | | E(DIHE)=89.064 E(IMPR)=14.048 E(VDW )=163.291 E(ELEC)=376.634 | | E(HARM)=0.000 E(CDIH)=6.591 E(NCS )=0.000 E(NOE )=14.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2818.337 E(kin)=11135.312 temperature=501.234 | | Etotal =-13953.649 grad(E)=35.517 E(BOND)=3496.505 E(ANGL)=3223.452 | | E(DIHE)=2648.134 E(IMPR)=317.831 E(VDW )=156.635 E(ELEC)=-23926.331 | | E(HARM)=0.000 E(CDIH)=39.413 E(NCS )=0.000 E(NOE )=90.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2816.912 E(kin)=11102.521 temperature=499.758 | | Etotal =-13919.433 grad(E)=35.787 E(BOND)=3527.653 E(ANGL)=3252.369 | | E(DIHE)=2635.330 E(IMPR)=313.594 E(VDW )=165.222 E(ELEC)=-23950.459 | | E(HARM)=0.000 E(CDIH)=29.024 E(NCS )=0.000 E(NOE )=107.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.615 E(kin)=43.521 temperature=1.959 | | Etotal =46.955 grad(E)=0.207 E(BOND)=55.387 E(ANGL)=52.005 | | E(DIHE)=13.562 E(IMPR)=7.706 E(VDW )=19.052 E(ELEC)=56.915 | | E(HARM)=0.000 E(CDIH)=7.658 E(NCS )=0.000 E(NOE )=7.641 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2441.353 E(kin)=11115.130 temperature=500.325 | | Etotal =-13556.483 grad(E)=36.105 E(BOND)=3576.797 E(ANGL)=3221.457 | | E(DIHE)=2678.251 E(IMPR)=309.556 E(VDW )=383.913 E(ELEC)=-23869.525 | | E(HARM)=0.000 E(CDIH)=30.083 E(NCS )=0.000 E(NOE )=112.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=637.583 E(kin)=61.876 temperature=2.785 | | Etotal =632.032 grad(E)=0.647 E(BOND)=111.951 E(ANGL)=56.288 | | E(DIHE)=88.216 E(IMPR)=13.937 E(VDW )=165.070 E(ELEC)=372.117 | | E(HARM)=0.000 E(CDIH)=6.623 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 | ------------------------------------------------------------------------------- NBONDS: found 957330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2757.783 E(kin)=11021.382 temperature=496.106 | | Etotal =-13779.165 grad(E)=35.856 E(BOND)=3504.988 E(ANGL)=3276.525 | | E(DIHE)=2622.640 E(IMPR)=323.492 E(VDW )=190.462 E(ELEC)=-23827.741 | | E(HARM)=0.000 E(CDIH)=28.317 E(NCS )=0.000 E(NOE )=102.152 | | 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)=-2777.325 E(kin)=11097.506 temperature=499.532 | | Etotal =-13874.831 grad(E)=35.812 E(BOND)=3528.530 E(ANGL)=3241.751 | | E(DIHE)=2647.374 E(IMPR)=317.115 E(VDW )=147.160 E(ELEC)=-23887.932 | | E(HARM)=0.000 E(CDIH)=31.228 E(NCS )=0.000 E(NOE )=99.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.672 E(kin)=53.223 temperature=2.396 | | Etotal =52.342 grad(E)=0.200 E(BOND)=58.251 E(ANGL)=56.871 | | E(DIHE)=12.010 E(IMPR)=10.937 E(VDW )=40.658 E(ELEC)=46.281 | | E(HARM)=0.000 E(CDIH)=7.136 E(NCS )=0.000 E(NOE )=5.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2449.753 E(kin)=11114.689 temperature=500.306 | | Etotal =-13564.442 grad(E)=36.098 E(BOND)=3575.591 E(ANGL)=3221.965 | | E(DIHE)=2677.479 E(IMPR)=309.745 E(VDW )=377.994 E(ELEC)=-23869.985 | | E(HARM)=0.000 E(CDIH)=30.111 E(NCS )=0.000 E(NOE )=112.659 | | 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 2000 steps ----------------------- | E(kin)+E(total)=631.747 E(kin)=61.736 temperature=2.779 | | Etotal =626.112 grad(E)=0.641 E(BOND)=111.181 E(ANGL)=56.392 | | E(DIHE)=87.261 E(IMPR)=13.920 E(VDW )=167.256 E(ELEC)=367.520 | | E(HARM)=0.000 E(CDIH)=6.639 E(NCS )=0.000 E(NOE )=13.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7453 SELRPN: 0 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.00185 -0.02843 0.01518 ang. mom. [amu A/ps] : 89604.65880-217095.51692 109970.03679 kin. ener. [Kcal/mol] : 0.46410 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 20977 exclusions, 7575 interactions(1-4) and 13402 GB exclusions NBONDS: found 956707 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)=-709.682 E(kin)=11176.751 temperature=503.099 | | Etotal =-11886.432 grad(E)=35.275 E(BOND)=3428.246 E(ANGL)=3368.176 | | E(DIHE)=4371.066 E(IMPR)=452.889 E(VDW )=190.462 E(ELEC)=-23827.741 | | E(HARM)=0.000 E(CDIH)=28.317 E(NCS )=0.000 E(NOE )=102.152 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 956766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-975.257 E(kin)=11145.980 temperature=501.714 | | Etotal =-12121.237 grad(E)=36.043 E(BOND)=3561.459 E(ANGL)=3332.995 | | E(DIHE)=4155.652 E(IMPR)=394.660 E(VDW )=171.587 E(ELEC)=-23879.816 | | E(HARM)=0.000 E(CDIH)=25.925 E(NCS )=0.000 E(NOE )=116.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-883.248 E(kin)=11143.324 temperature=501.594 | | Etotal =-12026.572 grad(E)=36.300 E(BOND)=3582.435 E(ANGL)=3342.717 | | E(DIHE)=4235.219 E(IMPR)=392.519 E(VDW )=151.542 E(ELEC)=-23864.927 | | E(HARM)=0.000 E(CDIH)=29.698 E(NCS )=0.000 E(NOE )=104.225 | | 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)=110.600 E(kin)=85.041 temperature=3.828 | | Etotal =122.936 grad(E)=0.435 E(BOND)=52.428 E(ANGL)=60.623 | | E(DIHE)=53.012 E(IMPR)=16.243 E(VDW )=31.918 E(ELEC)=23.391 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=8.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 956503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-987.078 E(kin)=11135.343 temperature=501.235 | | Etotal =-12122.422 grad(E)=36.169 E(BOND)=3586.412 E(ANGL)=3386.273 | | E(DIHE)=4185.568 E(IMPR)=376.560 E(VDW )=214.334 E(ELEC)=-24010.892 | | E(HARM)=0.000 E(CDIH)=22.949 E(NCS )=0.000 E(NOE )=116.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1044.274 E(kin)=11110.247 temperature=500.106 | | Etotal =-12154.520 grad(E)=36.108 E(BOND)=3567.772 E(ANGL)=3342.616 | | E(DIHE)=4160.905 E(IMPR)=381.201 E(VDW )=206.426 E(ELEC)=-23951.450 | | E(HARM)=0.000 E(CDIH)=28.934 E(NCS )=0.000 E(NOE )=109.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.864 E(kin)=77.179 temperature=3.474 | | Etotal =91.731 grad(E)=0.368 E(BOND)=50.368 E(ANGL)=52.420 | | E(DIHE)=13.856 E(IMPR)=10.626 E(VDW )=69.843 E(ELEC)=38.631 | | E(HARM)=0.000 E(CDIH)=5.236 E(NCS )=0.000 E(NOE )=11.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-963.761 E(kin)=11126.785 temperature=500.850 | | Etotal =-12090.546 grad(E)=36.204 E(BOND)=3575.104 E(ANGL)=3342.667 | | E(DIHE)=4198.062 E(IMPR)=386.860 E(VDW )=178.984 E(ELEC)=-23908.188 | | E(HARM)=0.000 E(CDIH)=29.316 E(NCS )=0.000 E(NOE )=106.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.759 E(kin)=82.872 temperature=3.730 | | Etotal =125.923 grad(E)=0.414 E(BOND)=51.929 E(ANGL)=56.671 | | E(DIHE)=53.682 E(IMPR)=14.846 E(VDW )=60.840 E(ELEC)=53.771 | | E(HARM)=0.000 E(CDIH)=7.070 E(NCS )=0.000 E(NOE )=10.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 956434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1273.637 E(kin)=11082.343 temperature=498.850 | | Etotal =-12355.980 grad(E)=36.296 E(BOND)=3618.759 E(ANGL)=3280.952 | | E(DIHE)=4159.964 E(IMPR)=397.353 E(VDW )=368.666 E(ELEC)=-24324.311 | | E(HARM)=0.000 E(CDIH)=27.584 E(NCS )=0.000 E(NOE )=115.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1109.716 E(kin)=11144.316 temperature=501.639 | | Etotal =-12254.032 grad(E)=36.035 E(BOND)=3569.922 E(ANGL)=3328.072 | | E(DIHE)=4166.481 E(IMPR)=388.253 E(VDW )=275.820 E(ELEC)=-24125.734 | | E(HARM)=0.000 E(CDIH)=28.965 E(NCS )=0.000 E(NOE )=114.189 | | 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 50 steps ----------------------- | E(kin)+E(total)=93.410 E(kin)=59.350 temperature=2.672 | | Etotal =116.627 grad(E)=0.276 E(BOND)=47.949 E(ANGL)=59.939 | | E(DIHE)=9.913 E(IMPR)=13.189 E(VDW )=47.413 E(ELEC)=114.662 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=7.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1012.413 E(kin)=11132.629 temperature=501.113 | | Etotal =-12145.041 grad(E)=36.148 E(BOND)=3573.377 E(ANGL)=3337.802 | | E(DIHE)=4187.535 E(IMPR)=387.324 E(VDW )=211.263 E(ELEC)=-23980.704 | | E(HARM)=0.000 E(CDIH)=29.199 E(NCS )=0.000 E(NOE )=109.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.556 E(kin)=76.295 temperature=3.434 | | Etotal =145.067 grad(E)=0.382 E(BOND)=50.696 E(ANGL)=58.189 | | E(DIHE)=46.643 E(IMPR)=14.330 E(VDW )=72.807 E(ELEC)=129.719 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=10.208 | | 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 956065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1337.526 E(kin)=11039.920 temperature=496.940 | | Etotal =-12377.446 grad(E)=35.761 E(BOND)=3541.883 E(ANGL)=3301.325 | | E(DIHE)=4107.050 E(IMPR)=390.707 E(VDW )=275.214 E(ELEC)=-24138.432 | | E(HARM)=0.000 E(CDIH)=26.718 E(NCS )=0.000 E(NOE )=118.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1328.467 E(kin)=11112.418 temperature=500.203 | | Etotal =-12440.885 grad(E)=35.832 E(BOND)=3545.913 E(ANGL)=3293.271 | | E(DIHE)=4129.550 E(IMPR)=376.121 E(VDW )=345.436 E(ELEC)=-24285.819 | | E(HARM)=0.000 E(CDIH)=26.739 E(NCS )=0.000 E(NOE )=127.904 | | 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)=22.550 E(kin)=51.005 temperature=2.296 | | Etotal =51.714 grad(E)=0.216 E(BOND)=49.408 E(ANGL)=39.605 | | E(DIHE)=16.442 E(IMPR)=11.657 E(VDW )=53.503 E(ELEC)=76.547 | | E(HARM)=0.000 E(CDIH)=7.271 E(NCS )=0.000 E(NOE )=11.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1091.426 E(kin)=11127.576 temperature=500.886 | | Etotal =-12219.002 grad(E)=36.069 E(BOND)=3566.511 E(ANGL)=3326.669 | | E(DIHE)=4173.039 E(IMPR)=384.523 E(VDW )=244.806 E(ELEC)=-24056.983 | | E(HARM)=0.000 E(CDIH)=28.584 E(NCS )=0.000 E(NOE )=113.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=177.877 E(kin)=71.363 temperature=3.212 | | Etotal =181.281 grad(E)=0.374 E(BOND)=51.761 E(ANGL)=57.475 | | E(DIHE)=48.267 E(IMPR)=14.544 E(VDW )=89.815 E(ELEC)=177.597 | | E(HARM)=0.000 E(CDIH)=6.937 E(NCS )=0.000 E(NOE )=13.296 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : 0.01824 0.05317 0.01314 ang. mom. [amu A/ps] : -22853.01135 -31890.29925 29431.17167 kin. ener. [Kcal/mol] : 1.48397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-1621.363 E(kin)=10582.522 temperature=476.351 | | Etotal =-12203.885 grad(E)=35.225 E(BOND)=3466.622 E(ANGL)=3393.863 | | E(DIHE)=4107.050 E(IMPR)=546.989 E(VDW )=275.214 E(ELEC)=-24138.432 | | E(HARM)=0.000 E(CDIH)=26.718 E(NCS )=0.000 E(NOE )=118.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2202.547 E(kin)=10715.486 temperature=482.336 | | Etotal =-12918.033 grad(E)=34.448 E(BOND)=3351.117 E(ANGL)=3084.697 | | E(DIHE)=4109.443 E(IMPR)=430.253 E(VDW )=246.840 E(ELEC)=-24300.618 | | E(HARM)=0.000 E(CDIH)=22.815 E(NCS )=0.000 E(NOE )=137.420 | | 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)=-1976.972 E(kin)=10625.528 temperature=478.287 | | Etotal =-12602.501 grad(E)=35.132 E(BOND)=3443.993 E(ANGL)=3174.102 | | E(DIHE)=4106.144 E(IMPR)=453.476 E(VDW )=284.844 E(ELEC)=-24218.839 | | E(HARM)=0.000 E(CDIH)=28.209 E(NCS )=0.000 E(NOE )=125.571 | | 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 50 steps ----------------------- | E(kin)+E(total)=177.478 E(kin)=71.656 temperature=3.225 | | Etotal =161.359 grad(E)=0.347 E(BOND)=56.427 E(ANGL)=70.364 | | E(DIHE)=12.759 E(IMPR)=35.276 E(VDW )=27.840 E(ELEC)=57.776 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=12.858 | | 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 954449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2277.899 E(kin)=10582.668 temperature=476.358 | | Etotal =-12860.566 grad(E)=34.661 E(BOND)=3384.704 E(ANGL)=3138.281 | | E(DIHE)=4110.104 E(IMPR)=427.827 E(VDW )=238.101 E(ELEC)=-24285.062 | | E(HARM)=0.000 E(CDIH)=19.037 E(NCS )=0.000 E(NOE )=106.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2305.938 E(kin)=10560.448 temperature=475.357 | | Etotal =-12866.386 grad(E)=34.824 E(BOND)=3398.410 E(ANGL)=3146.458 | | E(DIHE)=4106.566 E(IMPR)=437.257 E(VDW )=193.049 E(ELEC)=-24293.873 | | E(HARM)=0.000 E(CDIH)=28.151 E(NCS )=0.000 E(NOE )=117.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.362 E(kin)=52.804 temperature=2.377 | | Etotal =52.205 grad(E)=0.171 E(BOND)=42.487 E(ANGL)=45.417 | | E(DIHE)=9.128 E(IMPR)=6.733 E(VDW )=16.128 E(ELEC)=30.960 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=8.017 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2141.455 E(kin)=10592.988 temperature=476.822 | | Etotal =-12734.443 grad(E)=34.978 E(BOND)=3421.201 E(ANGL)=3160.280 | | E(DIHE)=4106.355 E(IMPR)=445.366 E(VDW )=238.947 E(ELEC)=-24256.356 | | E(HARM)=0.000 E(CDIH)=28.180 E(NCS )=0.000 E(NOE )=121.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.571 E(kin)=70.854 temperature=3.189 | | Etotal =178.297 grad(E)=0.314 E(BOND)=54.900 E(ANGL)=60.811 | | E(DIHE)=11.095 E(IMPR)=26.657 E(VDW )=51.226 E(ELEC)=59.631 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=11.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2301.735 E(kin)=10517.886 temperature=473.442 | | Etotal =-12819.621 grad(E)=34.814 E(BOND)=3357.149 E(ANGL)=3248.287 | | E(DIHE)=4100.785 E(IMPR)=405.254 E(VDW )=280.866 E(ELEC)=-24338.565 | | E(HARM)=0.000 E(CDIH)=25.517 E(NCS )=0.000 E(NOE )=101.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2278.185 E(kin)=10554.362 temperature=475.084 | | Etotal =-12832.546 grad(E)=34.768 E(BOND)=3403.535 E(ANGL)=3172.529 | | E(DIHE)=4115.435 E(IMPR)=411.706 E(VDW )=308.980 E(ELEC)=-24381.521 | | E(HARM)=0.000 E(CDIH)=27.891 E(NCS )=0.000 E(NOE )=108.899 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.707 E(kin)=52.020 temperature=2.342 | | Etotal =60.332 grad(E)=0.173 E(BOND)=32.920 E(ANGL)=51.409 | | E(DIHE)=14.280 E(IMPR)=9.091 E(VDW )=44.827 E(ELEC)=43.173 | | E(HARM)=0.000 E(CDIH)=4.636 E(NCS )=0.000 E(NOE )=6.574 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2187.032 E(kin)=10580.113 temperature=476.243 | | Etotal =-12767.144 grad(E)=34.908 E(BOND)=3415.313 E(ANGL)=3164.363 | | E(DIHE)=4109.382 E(IMPR)=434.146 E(VDW )=262.291 E(ELEC)=-24298.078 | | E(HARM)=0.000 E(CDIH)=28.084 E(NCS )=0.000 E(NOE )=117.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=183.384 E(kin)=67.679 temperature=3.046 | | Etotal =156.670 grad(E)=0.292 E(BOND)=49.396 E(ANGL)=58.135 | | E(DIHE)=12.975 E(IMPR)=27.442 E(VDW )=59.238 E(ELEC)=80.456 | | E(HARM)=0.000 E(CDIH)=5.069 E(NCS )=0.000 E(NOE )=11.717 | | 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 955046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2311.368 E(kin)=10572.026 temperature=475.879 | | Etotal =-12883.394 grad(E)=35.003 E(BOND)=3390.094 E(ANGL)=3230.661 | | E(DIHE)=4114.647 E(IMPR)=433.727 E(VDW )=331.068 E(ELEC)=-24544.815 | | E(HARM)=0.000 E(CDIH)=21.851 E(NCS )=0.000 E(NOE )=139.375 | | 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)=-2297.994 E(kin)=10556.188 temperature=475.166 | | Etotal =-12854.182 grad(E)=34.704 E(BOND)=3393.501 E(ANGL)=3137.109 | | E(DIHE)=4124.532 E(IMPR)=426.895 E(VDW )=334.048 E(ELEC)=-24409.600 | | E(HARM)=0.000 E(CDIH)=26.628 E(NCS )=0.000 E(NOE )=112.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.603 E(kin)=46.197 temperature=2.079 | | Etotal =49.267 grad(E)=0.184 E(BOND)=37.103 E(ANGL)=45.914 | | E(DIHE)=10.873 E(IMPR)=13.764 E(VDW )=21.625 E(ELEC)=59.478 | | E(HARM)=0.000 E(CDIH)=5.276 E(NCS )=0.000 E(NOE )=11.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2214.772 E(kin)=10574.132 temperature=475.973 | | Etotal =-12788.904 grad(E)=34.857 E(BOND)=3409.860 E(ANGL)=3157.550 | | E(DIHE)=4113.169 E(IMPR)=432.333 E(VDW )=280.230 E(ELEC)=-24325.958 | | E(HARM)=0.000 E(CDIH)=27.720 E(NCS )=0.000 E(NOE )=116.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=166.308 E(kin)=63.845 temperature=2.874 | | Etotal =142.955 grad(E)=0.284 E(BOND)=47.574 E(ANGL)=56.577 | | E(DIHE)=14.102 E(IMPR)=24.940 E(VDW )=60.945 E(ELEC)=89.840 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=11.907 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.03114 -0.02407 -0.03101 ang. mom. [amu A/ps] :-250561.11982-223573.85271 113484.05855 kin. ener. [Kcal/mol] : 1.11823 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-2530.144 E(kin)=10161.736 temperature=457.410 | | Etotal =-12691.879 grad(E)=34.559 E(BOND)=3318.678 E(ANGL)=3320.101 | | E(DIHE)=4114.647 E(IMPR)=607.217 E(VDW )=331.068 E(ELEC)=-24544.815 | | E(HARM)=0.000 E(CDIH)=21.851 E(NCS )=0.000 E(NOE )=139.375 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954774 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3385.143 E(kin)=9988.555 temperature=449.615 | | Etotal =-13373.698 grad(E)=34.087 E(BOND)=3266.468 E(ANGL)=3018.173 | | E(DIHE)=4106.707 E(IMPR)=460.972 E(VDW )=228.085 E(ELEC)=-24566.976 | | E(HARM)=0.000 E(CDIH)=22.637 E(NCS )=0.000 E(NOE )=90.234 | | 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)=-3100.626 E(kin)=10099.338 temperature=454.602 | | Etotal =-13199.965 grad(E)=34.238 E(BOND)=3313.804 E(ANGL)=3053.868 | | E(DIHE)=4116.361 E(IMPR)=494.846 E(VDW )=267.214 E(ELEC)=-24572.153 | | E(HARM)=0.000 E(CDIH)=22.265 E(NCS )=0.000 E(NOE )=103.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=260.044 E(kin)=81.819 temperature=3.683 | | Etotal =206.058 grad(E)=0.310 E(BOND)=59.310 E(ANGL)=83.322 | | E(DIHE)=19.140 E(IMPR)=30.655 E(VDW )=49.928 E(ELEC)=28.901 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=12.655 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3347.736 E(kin)=9981.051 temperature=449.277 | | Etotal =-13328.788 grad(E)=34.251 E(BOND)=3273.810 E(ANGL)=3024.723 | | E(DIHE)=4130.455 E(IMPR)=462.804 E(VDW )=233.989 E(ELEC)=-24596.457 | | E(HARM)=0.000 E(CDIH)=24.356 E(NCS )=0.000 E(NOE )=117.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3395.003 E(kin)=9992.100 temperature=449.774 | | Etotal =-13387.103 grad(E)=34.033 E(BOND)=3281.706 E(ANGL)=3008.235 | | E(DIHE)=4107.965 E(IMPR)=457.568 E(VDW )=301.985 E(ELEC)=-24684.863 | | E(HARM)=0.000 E(CDIH)=23.352 E(NCS )=0.000 E(NOE )=116.950 | | 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)=31.959 E(kin)=52.593 temperature=2.367 | | Etotal =60.457 grad(E)=0.173 E(BOND)=55.797 E(ANGL)=40.007 | | E(DIHE)=16.530 E(IMPR)=11.427 E(VDW )=46.780 E(ELEC)=59.863 | | E(HARM)=0.000 E(CDIH)=5.804 E(NCS )=0.000 E(NOE )=7.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3247.815 E(kin)=10045.719 temperature=452.188 | | Etotal =-13293.534 grad(E)=34.135 E(BOND)=3297.755 E(ANGL)=3031.052 | | E(DIHE)=4112.163 E(IMPR)=476.207 E(VDW )=284.599 E(ELEC)=-24628.508 | | E(HARM)=0.000 E(CDIH)=22.808 E(NCS )=0.000 E(NOE )=110.389 | | 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 100 steps ----------------------- | E(kin)+E(total)=236.615 E(kin)=87.208 temperature=3.925 | | Etotal =178.361 grad(E)=0.271 E(BOND)=59.775 E(ANGL)=69.225 | | E(DIHE)=18.369 E(IMPR)=29.708 E(VDW )=51.409 E(ELEC)=73.385 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=12.247 | | 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 955659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3509.385 E(kin)=9932.349 temperature=447.085 | | Etotal =-13441.734 grad(E)=34.298 E(BOND)=3325.432 E(ANGL)=2988.076 | | E(DIHE)=4124.411 E(IMPR)=467.007 E(VDW )=343.566 E(ELEC)=-24837.025 | | E(HARM)=0.000 E(CDIH)=37.920 E(NCS )=0.000 E(NOE )=108.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3442.649 E(kin)=10017.170 temperature=450.903 | | Etotal =-13459.819 grad(E)=33.998 E(BOND)=3279.907 E(ANGL)=3000.873 | | E(DIHE)=4115.158 E(IMPR)=455.911 E(VDW )=326.715 E(ELEC)=-24775.126 | | E(HARM)=0.000 E(CDIH)=25.866 E(NCS )=0.000 E(NOE )=110.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.344 E(kin)=64.001 temperature=2.881 | | Etotal =79.148 grad(E)=0.250 E(BOND)=50.901 E(ANGL)=43.724 | | E(DIHE)=11.043 E(IMPR)=11.735 E(VDW )=64.973 E(ELEC)=91.871 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=5.086 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3312.759 E(kin)=10036.203 temperature=451.760 | | Etotal =-13348.962 grad(E)=34.089 E(BOND)=3291.806 E(ANGL)=3020.992 | | E(DIHE)=4113.161 E(IMPR)=469.442 E(VDW )=298.638 E(ELEC)=-24677.380 | | E(HARM)=0.000 E(CDIH)=23.828 E(NCS )=0.000 E(NOE )=110.552 | | 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)=216.642 E(kin)=81.343 temperature=3.661 | | Etotal =171.584 grad(E)=0.272 E(BOND)=57.589 E(ANGL)=63.517 | | E(DIHE)=16.358 E(IMPR)=26.941 E(VDW )=59.693 E(ELEC)=105.739 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=10.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3469.835 E(kin)=9946.979 temperature=447.743 | | Etotal =-13416.815 grad(E)=34.106 E(BOND)=3302.324 E(ANGL)=3020.343 | | E(DIHE)=4087.643 E(IMPR)=489.827 E(VDW )=241.281 E(ELEC)=-24718.694 | | E(HARM)=0.000 E(CDIH)=27.854 E(NCS )=0.000 E(NOE )=132.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3534.511 E(kin)=9991.839 temperature=449.763 | | Etotal =-13526.350 grad(E)=33.885 E(BOND)=3272.075 E(ANGL)=2979.593 | | E(DIHE)=4116.477 E(IMPR)=470.464 E(VDW )=270.832 E(ELEC)=-24775.304 | | E(HARM)=0.000 E(CDIH)=27.102 E(NCS )=0.000 E(NOE )=112.411 | | 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)=29.786 E(kin)=54.589 temperature=2.457 | | Etotal =62.903 grad(E)=0.221 E(BOND)=31.814 E(ANGL)=51.826 | | E(DIHE)=14.655 E(IMPR)=15.819 E(VDW )=62.745 E(ELEC)=75.749 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=14.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3368.197 E(kin)=10025.112 temperature=451.260 | | Etotal =-13393.309 grad(E)=34.038 E(BOND)=3286.873 E(ANGL)=3010.642 | | E(DIHE)=4113.990 E(IMPR)=469.697 E(VDW )=291.686 E(ELEC)=-24701.861 | | E(HARM)=0.000 E(CDIH)=24.646 E(NCS )=0.000 E(NOE )=111.017 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=211.287 E(kin)=77.952 temperature=3.509 | | Etotal =170.206 grad(E)=0.275 E(BOND)=53.041 E(ANGL)=63.393 | | E(DIHE)=16.014 E(IMPR)=24.640 E(VDW )=61.657 E(ELEC)=107.786 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=11.510 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : 0.02202 -0.01613 0.04466 ang. mom. [amu A/ps] : 164649.63718 309634.51695 139741.25829 kin. ener. [Kcal/mol] : 1.22005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-3774.213 E(kin)=9431.311 temperature=424.532 | | Etotal =-13205.524 grad(E)=33.742 E(BOND)=3234.752 E(ANGL)=3103.275 | | E(DIHE)=4087.643 E(IMPR)=685.758 E(VDW )=241.281 E(ELEC)=-24718.694 | | E(HARM)=0.000 E(CDIH)=27.854 E(NCS )=0.000 E(NOE )=132.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4512.509 E(kin)=9472.457 temperature=426.384 | | Etotal =-13984.967 grad(E)=32.871 E(BOND)=3094.213 E(ANGL)=2889.894 | | E(DIHE)=4081.693 E(IMPR)=502.451 E(VDW )=269.717 E(ELEC)=-24965.507 | | E(HARM)=0.000 E(CDIH)=32.429 E(NCS )=0.000 E(NOE )=110.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4193.598 E(kin)=9533.082 temperature=429.113 | | Etotal =-13726.680 grad(E)=33.009 E(BOND)=3153.419 E(ANGL)=2854.452 | | E(DIHE)=4109.402 E(IMPR)=545.001 E(VDW )=189.398 E(ELEC)=-24717.461 | | E(HARM)=0.000 E(CDIH)=25.912 E(NCS )=0.000 E(NOE )=113.196 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.173 E(kin)=79.708 temperature=3.588 | | Etotal =193.745 grad(E)=0.281 E(BOND)=44.994 E(ANGL)=72.997 | | E(DIHE)=14.289 E(IMPR)=34.735 E(VDW )=41.087 E(ELEC)=117.300 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=15.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4738.931 E(kin)=9500.591 temperature=427.650 | | Etotal =-14239.522 grad(E)=32.669 E(BOND)=3134.287 E(ANGL)=2750.105 | | E(DIHE)=4094.782 E(IMPR)=495.969 E(VDW )=424.600 E(ELEC)=-25278.046 | | E(HARM)=0.000 E(CDIH)=20.437 E(NCS )=0.000 E(NOE )=118.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4605.045 E(kin)=9469.062 temperature=426.231 | | Etotal =-14074.106 grad(E)=32.793 E(BOND)=3139.391 E(ANGL)=2796.288 | | E(DIHE)=4104.127 E(IMPR)=490.706 E(VDW )=428.818 E(ELEC)=-25169.111 | | E(HARM)=0.000 E(CDIH)=20.837 E(NCS )=0.000 E(NOE )=114.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.769 E(kin)=40.755 temperature=1.834 | | Etotal =82.123 grad(E)=0.202 E(BOND)=45.133 E(ANGL)=35.920 | | E(DIHE)=9.613 E(IMPR)=8.923 E(VDW )=73.678 E(ELEC)=105.080 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=8.717 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4399.321 E(kin)=9501.072 temperature=427.672 | | Etotal =-13900.393 grad(E)=32.901 E(BOND)=3146.405 E(ANGL)=2825.370 | | E(DIHE)=4106.764 E(IMPR)=517.853 E(VDW )=309.108 E(ELEC)=-24943.286 | | E(HARM)=0.000 E(CDIH)=23.374 E(NCS )=0.000 E(NOE )=114.017 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=255.660 E(kin)=70.935 temperature=3.193 | | Etotal =228.729 grad(E)=0.267 E(BOND)=45.606 E(ANGL)=64.460 | | E(DIHE)=12.460 E(IMPR)=37.149 E(VDW )=133.749 E(ELEC)=251.789 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=12.334 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 962388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4830.319 E(kin)=9418.613 temperature=423.960 | | Etotal =-14248.931 grad(E)=32.749 E(BOND)=3127.669 E(ANGL)=2775.607 | | E(DIHE)=4110.591 E(IMPR)=516.005 E(VDW )=483.547 E(ELEC)=-25392.251 | | E(HARM)=0.000 E(CDIH)=25.083 E(NCS )=0.000 E(NOE )=104.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4789.217 E(kin)=9451.207 temperature=425.427 | | Etotal =-14240.424 grad(E)=32.621 E(BOND)=3118.931 E(ANGL)=2779.382 | | E(DIHE)=4095.329 E(IMPR)=500.225 E(VDW )=428.033 E(ELEC)=-25286.487 | | E(HARM)=0.000 E(CDIH)=19.901 E(NCS )=0.000 E(NOE )=104.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.389 E(kin)=45.954 temperature=2.069 | | Etotal =48.052 grad(E)=0.145 E(BOND)=37.107 E(ANGL)=34.320 | | E(DIHE)=10.979 E(IMPR)=12.502 E(VDW )=40.872 E(ELEC)=54.101 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=6.024 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4529.286 E(kin)=9484.451 temperature=426.924 | | Etotal =-14013.737 grad(E)=32.808 E(BOND)=3137.247 E(ANGL)=2810.041 | | E(DIHE)=4102.953 E(IMPR)=511.977 E(VDW )=348.750 E(ELEC)=-25057.686 | | E(HARM)=0.000 E(CDIH)=22.216 E(NCS )=0.000 E(NOE )=110.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=278.517 E(kin)=67.905 temperature=3.057 | | Etotal =247.672 grad(E)=0.269 E(BOND)=44.870 E(ANGL)=60.272 | | E(DIHE)=13.143 E(IMPR)=32.268 E(VDW )=125.002 E(ELEC)=263.468 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=11.605 | | 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 962700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4944.425 E(kin)=9392.945 temperature=422.805 | | Etotal =-14337.370 grad(E)=32.465 E(BOND)=3099.394 E(ANGL)=2766.149 | | E(DIHE)=4085.153 E(IMPR)=505.942 E(VDW )=535.024 E(ELEC)=-25472.670 | | E(HARM)=0.000 E(CDIH)=24.400 E(NCS )=0.000 E(NOE )=119.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4910.096 E(kin)=9454.805 temperature=425.589 | | Etotal =-14364.901 grad(E)=32.529 E(BOND)=3108.127 E(ANGL)=2777.664 | | E(DIHE)=4102.239 E(IMPR)=499.139 E(VDW )=463.230 E(ELEC)=-25443.208 | | E(HARM)=0.000 E(CDIH)=23.186 E(NCS )=0.000 E(NOE )=104.723 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.353 E(kin)=40.837 temperature=1.838 | | Etotal =64.208 grad(E)=0.124 E(BOND)=43.305 E(ANGL)=20.489 | | E(DIHE)=8.016 E(IMPR)=14.582 E(VDW )=58.639 E(ELEC)=65.659 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=4.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4624.489 E(kin)=9477.039 temperature=426.590 | | Etotal =-14101.528 grad(E)=32.738 E(BOND)=3129.967 E(ANGL)=2801.947 | | E(DIHE)=4102.774 E(IMPR)=508.768 E(VDW )=377.370 E(ELEC)=-25154.067 | | E(HARM)=0.000 E(CDIH)=22.459 E(NCS )=0.000 E(NOE )=109.255 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=293.734 E(kin)=63.561 temperature=2.861 | | Etotal =264.874 grad(E)=0.269 E(BOND)=46.237 E(ANGL)=55.009 | | E(DIHE)=12.071 E(IMPR)=29.410 E(VDW )=122.622 E(ELEC)=284.617 | | E(HARM)=0.000 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=10.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : 0.04894 -0.02194 0.01348 ang. mom. [amu A/ps] : 120111.24169-213641.04134 223376.11000 kin. ener. [Kcal/mol] : 1.36194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-5269.514 E(kin)=8847.325 temperature=398.245 | | Etotal =-14116.839 grad(E)=32.184 E(BOND)=3035.593 E(ANGL)=2848.104 | | E(DIHE)=4085.153 E(IMPR)=708.318 E(VDW )=535.024 E(ELEC)=-25472.670 | | E(HARM)=0.000 E(CDIH)=24.400 E(NCS )=0.000 E(NOE )=119.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5834.196 E(kin)=8957.517 temperature=403.205 | | Etotal =-14791.714 grad(E)=31.704 E(BOND)=2957.606 E(ANGL)=2610.110 | | E(DIHE)=4144.032 E(IMPR)=534.315 E(VDW )=377.456 E(ELEC)=-25544.728 | | E(HARM)=0.000 E(CDIH)=15.440 E(NCS )=0.000 E(NOE )=114.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5649.889 E(kin)=8959.049 temperature=403.274 | | Etotal =-14608.938 grad(E)=31.907 E(BOND)=3040.159 E(ANGL)=2660.530 | | E(DIHE)=4118.720 E(IMPR)=574.702 E(VDW )=410.597 E(ELEC)=-25549.647 | | E(HARM)=0.000 E(CDIH)=20.023 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)=225.445 E(kin)=84.325 temperature=3.796 | | Etotal =202.470 grad(E)=0.254 E(BOND)=57.024 E(ANGL)=63.175 | | E(DIHE)=15.990 E(IMPR)=41.303 E(VDW )=50.214 E(ELEC)=40.579 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=8.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5920.209 E(kin)=8914.173 temperature=401.254 | | Etotal =-14834.382 grad(E)=31.546 E(BOND)=3007.394 E(ANGL)=2671.316 | | E(DIHE)=4129.338 E(IMPR)=526.414 E(VDW )=386.939 E(ELEC)=-25693.866 | | E(HARM)=0.000 E(CDIH)=13.034 E(NCS )=0.000 E(NOE )=125.047 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5917.928 E(kin)=8895.275 temperature=400.403 | | Etotal =-14813.203 grad(E)=31.607 E(BOND)=2998.303 E(ANGL)=2642.571 | | E(DIHE)=4124.684 E(IMPR)=532.973 E(VDW )=455.021 E(ELEC)=-25703.732 | | E(HARM)=0.000 E(CDIH)=19.250 E(NCS )=0.000 E(NOE )=117.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.112 E(kin)=45.235 temperature=2.036 | | Etotal =43.038 grad(E)=0.233 E(BOND)=40.533 E(ANGL)=37.859 | | E(DIHE)=10.676 E(IMPR)=14.056 E(VDW )=45.900 E(ELEC)=80.957 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=8.497 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5783.909 E(kin)=8927.162 temperature=401.838 | | Etotal =-14711.071 grad(E)=31.757 E(BOND)=3019.231 E(ANGL)=2651.550 | | E(DIHE)=4121.702 E(IMPR)=553.837 E(VDW )=432.809 E(ELEC)=-25626.689 | | E(HARM)=0.000 E(CDIH)=19.636 E(NCS )=0.000 E(NOE )=116.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.798 E(kin)=74.801 temperature=3.367 | | Etotal =178.477 grad(E)=0.287 E(BOND)=53.715 E(ANGL)=52.847 | | E(DIHE)=13.918 E(IMPR)=37.244 E(VDW )=52.986 E(ELEC)=100.179 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=8.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6137.056 E(kin)=8953.010 temperature=403.002 | | Etotal =-15090.066 grad(E)=31.455 E(BOND)=2927.073 E(ANGL)=2579.765 | | E(DIHE)=4145.335 E(IMPR)=453.516 E(VDW )=446.450 E(ELEC)=-25784.105 | | E(HARM)=0.000 E(CDIH)=19.960 E(NCS )=0.000 E(NOE )=121.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6047.566 E(kin)=8914.528 temperature=401.270 | | Etotal =-14962.094 grad(E)=31.504 E(BOND)=2982.903 E(ANGL)=2625.193 | | E(DIHE)=4133.192 E(IMPR)=514.840 E(VDW )=387.060 E(ELEC)=-25737.328 | | E(HARM)=0.000 E(CDIH)=17.945 E(NCS )=0.000 E(NOE )=114.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.515 E(kin)=35.592 temperature=1.602 | | Etotal =61.158 grad(E)=0.120 E(BOND)=46.928 E(ANGL)=43.081 | | E(DIHE)=8.919 E(IMPR)=19.791 E(VDW )=32.092 E(ELEC)=55.870 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=10.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5871.794 E(kin)=8922.951 temperature=401.649 | | Etotal =-14794.745 grad(E)=31.673 E(BOND)=3007.122 E(ANGL)=2642.765 | | E(DIHE)=4125.532 E(IMPR)=540.838 E(VDW )=417.559 E(ELEC)=-25663.569 | | E(HARM)=0.000 E(CDIH)=19.073 E(NCS )=0.000 E(NOE )=115.935 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.667 E(kin)=64.714 temperature=2.913 | | Etotal =191.012 grad(E)=0.272 E(BOND)=54.322 E(ANGL)=51.331 | | E(DIHE)=13.602 E(IMPR)=37.326 E(VDW )=51.769 E(ELEC)=102.231 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=9.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6036.338 E(kin)=8841.061 temperature=397.963 | | Etotal =-14877.399 grad(E)=31.772 E(BOND)=2991.821 E(ANGL)=2718.907 | | E(DIHE)=4121.411 E(IMPR)=547.386 E(VDW )=427.662 E(ELEC)=-25823.236 | | E(HARM)=0.000 E(CDIH)=27.553 E(NCS )=0.000 E(NOE )=111.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6095.173 E(kin)=8872.350 temperature=399.371 | | Etotal =-14967.523 grad(E)=31.513 E(BOND)=2987.114 E(ANGL)=2595.544 | | E(DIHE)=4133.098 E(IMPR)=495.937 E(VDW )=484.436 E(ELEC)=-25797.145 | | E(HARM)=0.000 E(CDIH)=20.087 E(NCS )=0.000 E(NOE )=113.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.872 E(kin)=44.260 temperature=1.992 | | Etotal =54.088 grad(E)=0.194 E(BOND)=43.845 E(ANGL)=37.931 | | E(DIHE)=9.741 E(IMPR)=23.072 E(VDW )=32.478 E(ELEC)=47.074 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=9.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5927.639 E(kin)=8910.301 temperature=401.079 | | Etotal =-14837.940 grad(E)=31.633 E(BOND)=3002.120 E(ANGL)=2630.960 | | E(DIHE)=4127.424 E(IMPR)=529.613 E(VDW )=434.278 E(ELEC)=-25696.963 | | E(HARM)=0.000 E(CDIH)=19.326 E(NCS )=0.000 E(NOE )=115.302 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.566 E(kin)=64.115 temperature=2.886 | | Etotal =183.556 grad(E)=0.264 E(BOND)=52.620 E(ANGL)=52.478 | | E(DIHE)=13.161 E(IMPR)=39.446 E(VDW )=55.788 E(ELEC)=108.342 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=9.476 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.00342 -0.02735 0.02250 ang. mom. [amu A/ps] : 54881.33476-382002.65902-322580.74444 kin. ener. [Kcal/mol] : 0.56373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-6336.837 E(kin)=8301.224 temperature=373.663 | | Etotal =-14638.061 grad(E)=31.635 E(BOND)=2934.448 E(ANGL)=2796.663 | | E(DIHE)=4121.411 E(IMPR)=766.341 E(VDW )=427.662 E(ELEC)=-25823.236 | | E(HARM)=0.000 E(CDIH)=27.553 E(NCS )=0.000 E(NOE )=111.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 970085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7093.507 E(kin)=8393.461 temperature=377.815 | | Etotal =-15486.968 grad(E)=30.730 E(BOND)=2824.359 E(ANGL)=2485.965 | | E(DIHE)=4151.273 E(IMPR)=495.780 E(VDW )=348.825 E(ELEC)=-25933.147 | | E(HARM)=0.000 E(CDIH)=17.250 E(NCS )=0.000 E(NOE )=122.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6791.667 E(kin)=8425.222 temperature=379.245 | | Etotal =-15216.889 grad(E)=30.904 E(BOND)=2895.404 E(ANGL)=2543.224 | | E(DIHE)=4129.037 E(IMPR)=553.916 E(VDW )=375.601 E(ELEC)=-25844.893 | | E(HARM)=0.000 E(CDIH)=20.178 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)=230.672 E(kin)=59.890 temperature=2.696 | | Etotal =200.712 grad(E)=0.278 E(BOND)=49.733 E(ANGL)=64.098 | | E(DIHE)=12.054 E(IMPR)=62.437 E(VDW )=21.332 E(ELEC)=64.966 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=7.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 970519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7175.526 E(kin)=8367.846 temperature=376.662 | | Etotal =-15543.372 grad(E)=30.666 E(BOND)=2769.406 E(ANGL)=2496.958 | | E(DIHE)=4095.228 E(IMPR)=503.751 E(VDW )=632.114 E(ELEC)=-26189.986 | | E(HARM)=0.000 E(CDIH)=17.884 E(NCS )=0.000 E(NOE )=131.272 | | 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)=-7154.081 E(kin)=8340.511 temperature=375.431 | | Etotal =-15494.591 grad(E)=30.596 E(BOND)=2857.602 E(ANGL)=2490.484 | | E(DIHE)=4118.741 E(IMPR)=512.642 E(VDW )=487.958 E(ELEC)=-26096.967 | | E(HARM)=0.000 E(CDIH)=18.361 E(NCS )=0.000 E(NOE )=116.589 | | 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 50 steps ----------------------- | E(kin)+E(total)=15.724 E(kin)=41.500 temperature=1.868 | | Etotal =39.523 grad(E)=0.161 E(BOND)=49.278 E(ANGL)=35.692 | | E(DIHE)=16.815 E(IMPR)=10.160 E(VDW )=74.125 E(ELEC)=74.736 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=11.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6972.874 E(kin)=8382.867 temperature=377.338 | | Etotal =-15355.740 grad(E)=30.750 E(BOND)=2876.503 E(ANGL)=2516.854 | | E(DIHE)=4123.889 E(IMPR)=533.279 E(VDW )=431.779 E(ELEC)=-25970.930 | | E(HARM)=0.000 E(CDIH)=19.269 E(NCS )=0.000 E(NOE )=113.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=244.058 E(kin)=66.697 temperature=3.002 | | Etotal =200.508 grad(E)=0.275 E(BOND)=52.991 E(ANGL)=58.195 | | E(DIHE)=15.509 E(IMPR)=49.261 E(VDW )=78.299 E(ELEC)=144.182 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=9.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7340.600 E(kin)=8438.359 temperature=379.836 | | Etotal =-15778.959 grad(E)=30.364 E(BOND)=2746.049 E(ANGL)=2422.080 | | E(DIHE)=4128.317 E(IMPR)=473.218 E(VDW )=566.376 E(ELEC)=-26265.232 | | E(HARM)=0.000 E(CDIH)=20.499 E(NCS )=0.000 E(NOE )=129.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7259.021 E(kin)=8353.290 temperature=376.007 | | Etotal =-15612.311 grad(E)=30.518 E(BOND)=2857.851 E(ANGL)=2482.122 | | E(DIHE)=4113.468 E(IMPR)=518.642 E(VDW )=610.442 E(ELEC)=-26336.760 | | E(HARM)=0.000 E(CDIH)=18.437 E(NCS )=0.000 E(NOE )=123.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.698 E(kin)=48.572 temperature=2.186 | | Etotal =61.524 grad(E)=0.177 E(BOND)=47.975 E(ANGL)=49.139 | | E(DIHE)=12.130 E(IMPR)=16.739 E(VDW )=63.984 E(ELEC)=55.889 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=6.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7068.256 E(kin)=8373.008 temperature=376.894 | | Etotal =-15441.264 grad(E)=30.673 E(BOND)=2870.285 E(ANGL)=2505.277 | | E(DIHE)=4120.415 E(IMPR)=528.400 E(VDW )=491.334 E(ELEC)=-26092.874 | | E(HARM)=0.000 E(CDIH)=18.992 E(NCS )=0.000 E(NOE )=116.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=241.420 E(kin)=62.821 temperature=2.828 | | Etotal =206.622 grad(E)=0.270 E(BOND)=52.121 E(ANGL)=57.712 | | E(DIHE)=15.282 E(IMPR)=41.938 E(VDW )=112.006 E(ELEC)=211.283 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=9.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 973850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7303.966 E(kin)=8389.474 temperature=377.635 | | Etotal =-15693.439 grad(E)=30.330 E(BOND)=2841.792 E(ANGL)=2480.288 | | E(DIHE)=4129.381 E(IMPR)=488.028 E(VDW )=561.976 E(ELEC)=-26326.771 | | E(HARM)=0.000 E(CDIH)=17.988 E(NCS )=0.000 E(NOE )=113.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7333.582 E(kin)=8324.738 temperature=374.721 | | Etotal =-15658.320 grad(E)=30.444 E(BOND)=2857.082 E(ANGL)=2469.677 | | E(DIHE)=4136.802 E(IMPR)=480.344 E(VDW )=602.784 E(ELEC)=-26341.125 | | E(HARM)=0.000 E(CDIH)=19.602 E(NCS )=0.000 E(NOE )=116.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.779 E(kin)=50.014 temperature=2.251 | | Etotal =54.871 grad(E)=0.261 E(BOND)=42.389 E(ANGL)=37.294 | | E(DIHE)=10.464 E(IMPR)=10.179 E(VDW )=27.661 E(ELEC)=43.225 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=10.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7134.588 E(kin)=8360.940 temperature=376.351 | | Etotal =-15495.528 grad(E)=30.616 E(BOND)=2866.985 E(ANGL)=2496.377 | | E(DIHE)=4124.512 E(IMPR)=516.386 E(VDW )=519.196 E(ELEC)=-26154.936 | | E(HARM)=0.000 E(CDIH)=19.144 E(NCS )=0.000 E(NOE )=116.809 | | 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)=238.967 E(kin)=63.420 temperature=2.855 | | Etotal =203.975 grad(E)=0.285 E(BOND)=50.193 E(ANGL)=55.528 | | E(DIHE)=15.902 E(IMPR)=42.166 E(VDW )=109.221 E(ELEC)=213.314 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=10.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : 0.01374 0.00586 0.00926 ang. mom. [amu A/ps] : 212942.98951-184257.81017-114556.97725 kin. ener. [Kcal/mol] : 0.13766 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-7815.589 E(kin)=7660.298 temperature=344.813 | | Etotal =-15475.887 grad(E)=30.279 E(BOND)=2787.377 E(ANGL)=2557.044 | | E(DIHE)=4129.381 E(IMPR)=683.240 E(VDW )=561.976 E(ELEC)=-26326.771 | | E(HARM)=0.000 E(CDIH)=17.988 E(NCS )=0.000 E(NOE )=113.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 976803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8375.595 E(kin)=7751.118 temperature=348.901 | | Etotal =-16126.713 grad(E)=29.692 E(BOND)=2697.206 E(ANGL)=2357.130 | | E(DIHE)=4163.248 E(IMPR)=482.260 E(VDW )=538.565 E(ELEC)=-26484.298 | | E(HARM)=0.000 E(CDIH)=11.748 E(NCS )=0.000 E(NOE )=107.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8122.398 E(kin)=7845.834 temperature=353.165 | | Etotal =-15968.231 grad(E)=29.699 E(BOND)=2756.868 E(ANGL)=2364.940 | | E(DIHE)=4155.704 E(IMPR)=531.831 E(VDW )=528.949 E(ELEC)=-26434.815 | | E(HARM)=0.000 E(CDIH)=16.383 E(NCS )=0.000 E(NOE )=111.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.919 E(kin)=49.035 temperature=2.207 | | Etotal =170.511 grad(E)=0.207 E(BOND)=48.008 E(ANGL)=48.505 | | E(DIHE)=10.424 E(IMPR)=44.904 E(VDW )=23.174 E(ELEC)=73.663 | | E(HARM)=0.000 E(CDIH)=3.891 E(NCS )=0.000 E(NOE )=5.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 977854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8533.966 E(kin)=7790.545 temperature=350.676 | | Etotal =-16324.510 grad(E)=29.416 E(BOND)=2684.996 E(ANGL)=2359.897 | | E(DIHE)=4138.213 E(IMPR)=512.939 E(VDW )=595.145 E(ELEC)=-26742.523 | | E(HARM)=0.000 E(CDIH)=21.201 E(NCS )=0.000 E(NOE )=105.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8399.305 E(kin)=7795.360 temperature=350.893 | | Etotal =-16194.665 grad(E)=29.477 E(BOND)=2726.640 E(ANGL)=2328.153 | | E(DIHE)=4154.916 E(IMPR)=503.420 E(VDW )=615.474 E(ELEC)=-26651.127 | | E(HARM)=0.000 E(CDIH)=15.332 E(NCS )=0.000 E(NOE )=112.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.979 E(kin)=42.004 temperature=1.891 | | Etotal =75.805 grad(E)=0.097 E(BOND)=46.229 E(ANGL)=31.479 | | E(DIHE)=14.183 E(IMPR)=17.537 E(VDW )=41.480 E(ELEC)=86.412 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=8.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8260.851 E(kin)=7820.597 temperature=352.029 | | Etotal =-16081.448 grad(E)=29.588 E(BOND)=2741.754 E(ANGL)=2346.546 | | E(DIHE)=4155.310 E(IMPR)=517.626 E(VDW )=572.211 E(ELEC)=-26542.971 | | E(HARM)=0.000 E(CDIH)=15.858 E(NCS )=0.000 E(NOE )=112.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=192.484 E(kin)=52.166 temperature=2.348 | | Etotal =173.862 grad(E)=0.196 E(BOND)=49.491 E(ANGL)=44.835 | | E(DIHE)=12.453 E(IMPR)=36.929 E(VDW )=54.777 E(ELEC)=134.701 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=6.917 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 979600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8629.965 E(kin)=7762.323 temperature=349.406 | | Etotal =-16392.288 grad(E)=29.346 E(BOND)=2669.357 E(ANGL)=2316.133 | | E(DIHE)=4143.308 E(IMPR)=484.071 E(VDW )=718.504 E(ELEC)=-26843.481 | | E(HARM)=0.000 E(CDIH)=9.725 E(NCS )=0.000 E(NOE )=110.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8638.507 E(kin)=7786.589 temperature=350.498 | | Etotal =-16425.097 grad(E)=29.212 E(BOND)=2696.035 E(ANGL)=2310.304 | | E(DIHE)=4138.189 E(IMPR)=499.856 E(VDW )=640.011 E(ELEC)=-26846.372 | | E(HARM)=0.000 E(CDIH)=16.987 E(NCS )=0.000 E(NOE )=119.894 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.049 E(kin)=36.851 temperature=1.659 | | Etotal =34.031 grad(E)=0.119 E(BOND)=36.214 E(ANGL)=23.950 | | E(DIHE)=8.322 E(IMPR)=14.874 E(VDW )=40.186 E(ELEC)=38.770 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=6.288 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8386.737 E(kin)=7809.261 temperature=351.518 | | Etotal =-16195.998 grad(E)=29.463 E(BOND)=2726.514 E(ANGL)=2334.466 | | E(DIHE)=4149.603 E(IMPR)=511.702 E(VDW )=594.811 E(ELEC)=-26644.105 | | E(HARM)=0.000 E(CDIH)=16.234 E(NCS )=0.000 E(NOE )=114.777 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=238.436 E(kin)=50.238 temperature=2.261 | | Etotal =216.290 grad(E)=0.249 E(BOND)=50.345 E(ANGL)=42.699 | | E(DIHE)=13.842 E(IMPR)=32.451 E(VDW )=59.667 E(ELEC)=181.806 | | E(HARM)=0.000 E(CDIH)=3.665 E(NCS )=0.000 E(NOE )=7.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 981182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8687.182 E(kin)=7801.829 temperature=351.184 | | Etotal =-16489.012 grad(E)=29.205 E(BOND)=2697.570 E(ANGL)=2305.526 | | E(DIHE)=4137.561 E(IMPR)=480.014 E(VDW )=744.843 E(ELEC)=-26989.867 | | E(HARM)=0.000 E(CDIH)=15.763 E(NCS )=0.000 E(NOE )=119.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8669.386 E(kin)=7783.914 temperature=350.377 | | Etotal =-16453.300 grad(E)=29.183 E(BOND)=2699.483 E(ANGL)=2299.372 | | E(DIHE)=4139.241 E(IMPR)=509.417 E(VDW )=733.181 E(ELEC)=-26954.647 | | E(HARM)=0.000 E(CDIH)=15.734 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 50 steps ----------------------- | E(kin)+E(total)=24.310 E(kin)=42.308 temperature=1.904 | | Etotal =44.959 grad(E)=0.196 E(BOND)=39.215 E(ANGL)=33.793 | | E(DIHE)=9.313 E(IMPR)=19.269 E(VDW )=24.287 E(ELEC)=42.914 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=13.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8457.399 E(kin)=7802.924 temperature=351.233 | | Etotal =-16260.323 grad(E)=29.393 E(BOND)=2719.756 E(ANGL)=2325.692 | | E(DIHE)=4147.012 E(IMPR)=511.131 E(VDW )=629.404 E(ELEC)=-26721.740 | | E(HARM)=0.000 E(CDIH)=16.109 E(NCS )=0.000 E(NOE )=112.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=240.346 E(kin)=49.607 temperature=2.233 | | Etotal =219.100 grad(E)=0.266 E(BOND)=49.218 E(ANGL)=43.403 | | E(DIHE)=13.620 E(IMPR)=29.726 E(VDW )=80.047 E(ELEC)=208.164 | | E(HARM)=0.000 E(CDIH)=3.541 E(NCS )=0.000 E(NOE )=10.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : 0.00434 0.01200 0.01386 ang. mom. [amu A/ps] :-182570.55367 116571.29963 94406.76482 kin. ener. [Kcal/mol] : 0.15808 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-8957.949 E(kin)=7324.868 temperature=329.714 | | Etotal =-16282.816 grad(E)=29.220 E(BOND)=2643.877 E(ANGL)=2373.409 | | E(DIHE)=4137.561 E(IMPR)=672.020 E(VDW )=744.843 E(ELEC)=-26989.867 | | E(HARM)=0.000 E(CDIH)=15.763 E(NCS )=0.000 E(NOE )=119.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 983344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9688.845 E(kin)=7253.896 temperature=326.520 | | Etotal =-16942.742 grad(E)=28.424 E(BOND)=2530.148 E(ANGL)=2191.617 | | E(DIHE)=4153.411 E(IMPR)=462.371 E(VDW )=749.499 E(ELEC)=-27150.871 | | E(HARM)=0.000 E(CDIH)=12.545 E(NCS )=0.000 E(NOE )=108.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9419.678 E(kin)=7308.516 temperature=328.978 | | Etotal =-16728.193 grad(E)=28.577 E(BOND)=2580.375 E(ANGL)=2225.040 | | E(DIHE)=4139.294 E(IMPR)=532.418 E(VDW )=732.844 E(ELEC)=-27064.574 | | E(HARM)=0.000 E(CDIH)=15.245 E(NCS )=0.000 E(NOE )=111.165 | | 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)=225.616 E(kin)=53.568 temperature=2.411 | | Etotal =190.818 grad(E)=0.302 E(BOND)=46.271 E(ANGL)=47.571 | | E(DIHE)=9.888 E(IMPR)=44.997 E(VDW )=35.148 E(ELEC)=92.654 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=4.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 983186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9946.358 E(kin)=7237.264 temperature=325.771 | | Etotal =-17183.621 grad(E)=28.150 E(BOND)=2475.600 E(ANGL)=2164.691 | | E(DIHE)=4118.250 E(IMPR)=486.570 E(VDW )=710.447 E(ELEC)=-27255.158 | | E(HARM)=0.000 E(CDIH)=19.273 E(NCS )=0.000 E(NOE )=96.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9791.245 E(kin)=7251.543 temperature=326.414 | | Etotal =-17042.788 grad(E)=28.167 E(BOND)=2532.213 E(ANGL)=2190.509 | | E(DIHE)=4135.314 E(IMPR)=488.298 E(VDW )=738.519 E(ELEC)=-27251.321 | | E(HARM)=0.000 E(CDIH)=14.842 E(NCS )=0.000 E(NOE )=108.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.611 E(kin)=41.959 temperature=1.889 | | Etotal =96.020 grad(E)=0.145 E(BOND)=35.003 E(ANGL)=34.451 | | E(DIHE)=8.083 E(IMPR)=16.387 E(VDW )=39.765 E(ELEC)=95.680 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=6.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9605.461 E(kin)=7280.029 temperature=327.696 | | Etotal =-16885.491 grad(E)=28.372 E(BOND)=2556.294 E(ANGL)=2207.775 | | E(DIHE)=4137.304 E(IMPR)=510.358 E(VDW )=735.682 E(ELEC)=-27157.948 | | E(HARM)=0.000 E(CDIH)=15.043 E(NCS )=0.000 E(NOE )=110.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=250.802 E(kin)=55.915 temperature=2.517 | | Etotal =218.078 grad(E)=0.313 E(BOND)=47.571 E(ANGL)=44.978 | | E(DIHE)=9.247 E(IMPR)=40.414 E(VDW )=37.634 E(ELEC)=132.621 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=6.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 983886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9925.024 E(kin)=7258.295 temperature=326.718 | | Etotal =-17183.319 grad(E)=28.026 E(BOND)=2432.258 E(ANGL)=2171.810 | | E(DIHE)=4134.530 E(IMPR)=469.006 E(VDW )=805.141 E(ELEC)=-27322.957 | | E(HARM)=0.000 E(CDIH)=11.518 E(NCS )=0.000 E(NOE )=115.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9948.977 E(kin)=7217.593 temperature=324.886 | | Etotal =-17166.570 grad(E)=28.073 E(BOND)=2522.417 E(ANGL)=2163.158 | | E(DIHE)=4127.826 E(IMPR)=478.311 E(VDW )=704.839 E(ELEC)=-27287.138 | | E(HARM)=0.000 E(CDIH)=16.527 E(NCS )=0.000 E(NOE )=107.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.987 E(kin)=48.202 temperature=2.170 | | Etotal =56.713 grad(E)=0.166 E(BOND)=41.240 E(ANGL)=28.337 | | E(DIHE)=13.437 E(IMPR)=20.565 E(VDW )=59.630 E(ELEC)=65.310 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=5.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9719.967 E(kin)=7259.217 temperature=326.759 | | Etotal =-16979.184 grad(E)=28.273 E(BOND)=2545.001 E(ANGL)=2192.902 | | E(DIHE)=4134.144 E(IMPR)=499.675 E(VDW )=725.401 E(ELEC)=-27201.011 | | E(HARM)=0.000 E(CDIH)=15.538 E(NCS )=0.000 E(NOE )=109.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=261.941 E(kin)=61.034 temperature=2.747 | | Etotal =224.353 grad(E)=0.307 E(BOND)=48.277 E(ANGL)=45.373 | | E(DIHE)=11.711 E(IMPR)=38.184 E(VDW )=48.382 E(ELEC)=129.832 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=5.913 | | 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 986750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10058.498 E(kin)=7194.133 temperature=323.830 | | Etotal =-17252.630 grad(E)=27.695 E(BOND)=2446.407 E(ANGL)=2112.451 | | E(DIHE)=4109.392 E(IMPR)=485.484 E(VDW )=784.109 E(ELEC)=-27310.598 | | E(HARM)=0.000 E(CDIH)=18.776 E(NCS )=0.000 E(NOE )=101.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10010.811 E(kin)=7233.320 temperature=325.593 | | Etotal =-17244.131 grad(E)=28.014 E(BOND)=2513.353 E(ANGL)=2145.880 | | E(DIHE)=4125.027 E(IMPR)=492.324 E(VDW )=736.967 E(ELEC)=-27381.516 | | E(HARM)=0.000 E(CDIH)=16.301 E(NCS )=0.000 E(NOE )=107.533 | | 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)=54.387 E(kin)=33.167 temperature=1.493 | | Etotal =56.798 grad(E)=0.152 E(BOND)=42.227 E(ANGL)=27.395 | | E(DIHE)=12.947 E(IMPR)=9.345 E(VDW )=29.063 E(ELEC)=41.356 | | E(HARM)=0.000 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=8.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9792.678 E(kin)=7252.743 temperature=326.468 | | Etotal =-17045.421 grad(E)=28.208 E(BOND)=2537.089 E(ANGL)=2181.147 | | E(DIHE)=4131.865 E(IMPR)=497.838 E(VDW )=728.292 E(ELEC)=-27246.137 | | E(HARM)=0.000 E(CDIH)=15.729 E(NCS )=0.000 E(NOE )=108.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=260.884 E(kin)=56.521 temperature=2.544 | | Etotal =227.419 grad(E)=0.299 E(BOND)=48.801 E(ANGL)=46.327 | | E(DIHE)=12.663 E(IMPR)=33.549 E(VDW )=44.631 E(ELEC)=138.488 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=6.629 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.00675 -0.01463 -0.01706 ang. mom. [amu A/ps] : -9443.62622 33856.16177 110573.59077 kin. ener. [Kcal/mol] : 0.24522 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-10410.274 E(kin)=6631.420 temperature=298.500 | | Etotal =-17041.695 grad(E)=27.883 E(BOND)=2400.697 E(ANGL)=2177.571 | | E(DIHE)=4109.392 E(IMPR)=677.010 E(VDW )=784.109 E(ELEC)=-27310.598 | | E(HARM)=0.000 E(CDIH)=18.776 E(NCS )=0.000 E(NOE )=101.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11065.900 E(kin)=6753.582 temperature=303.999 | | Etotal =-17819.482 grad(E)=27.188 E(BOND)=2318.708 E(ANGL)=2064.004 | | E(DIHE)=4124.566 E(IMPR)=448.584 E(VDW )=816.903 E(ELEC)=-27719.100 | | E(HARM)=0.000 E(CDIH)=15.713 E(NCS )=0.000 E(NOE )=111.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10788.390 E(kin)=6748.033 temperature=303.749 | | Etotal =-17536.423 grad(E)=27.400 E(BOND)=2445.507 E(ANGL)=2054.219 | | E(DIHE)=4132.416 E(IMPR)=501.437 E(VDW )=763.827 E(ELEC)=-27559.108 | | E(HARM)=0.000 E(CDIH)=14.333 E(NCS )=0.000 E(NOE )=110.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=206.713 E(kin)=49.583 temperature=2.232 | | Etotal =188.005 grad(E)=0.230 E(BOND)=47.140 E(ANGL)=38.566 | | E(DIHE)=11.283 E(IMPR)=37.152 E(VDW )=26.071 E(ELEC)=127.537 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=8.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11231.141 E(kin)=6626.948 temperature=298.299 | | Etotal =-17858.089 grad(E)=27.201 E(BOND)=2381.848 E(ANGL)=2038.475 | | E(DIHE)=4127.907 E(IMPR)=448.797 E(VDW )=890.576 E(ELEC)=-27865.255 | | E(HARM)=0.000 E(CDIH)=16.951 E(NCS )=0.000 E(NOE )=102.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11224.666 E(kin)=6681.917 temperature=300.773 | | Etotal =-17906.582 grad(E)=27.009 E(BOND)=2404.076 E(ANGL)=2018.163 | | E(DIHE)=4122.801 E(IMPR)=456.282 E(VDW )=887.658 E(ELEC)=-27912.911 | | E(HARM)=0.000 E(CDIH)=14.638 E(NCS )=0.000 E(NOE )=102.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.054 E(kin)=46.151 temperature=2.077 | | Etotal =45.872 grad(E)=0.131 E(BOND)=48.118 E(ANGL)=28.095 | | E(DIHE)=6.935 E(IMPR)=13.310 E(VDW )=36.645 E(ELEC)=61.784 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=2.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11006.528 E(kin)=6714.975 temperature=302.261 | | Etotal =-17721.503 grad(E)=27.205 E(BOND)=2424.792 E(ANGL)=2036.191 | | E(DIHE)=4127.609 E(IMPR)=478.860 E(VDW )=825.743 E(ELEC)=-27736.010 | | E(HARM)=0.000 E(CDIH)=14.485 E(NCS )=0.000 E(NOE )=106.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=265.349 E(kin)=58.198 temperature=2.620 | | Etotal =230.173 grad(E)=0.271 E(BOND)=51.941 E(ANGL)=38.254 | | E(DIHE)=10.527 E(IMPR)=35.895 E(VDW )=69.604 E(ELEC)=203.312 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=7.341 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 990868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11234.844 E(kin)=6622.930 temperature=298.118 | | Etotal =-17857.774 grad(E)=26.904 E(BOND)=2347.245 E(ANGL)=1998.279 | | E(DIHE)=4125.763 E(IMPR)=477.267 E(VDW )=780.852 E(ELEC)=-27707.779 | | E(HARM)=0.000 E(CDIH)=9.804 E(NCS )=0.000 E(NOE )=110.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11255.986 E(kin)=6664.683 temperature=299.997 | | Etotal =-17920.669 grad(E)=26.940 E(BOND)=2406.233 E(ANGL)=2010.167 | | E(DIHE)=4122.184 E(IMPR)=456.906 E(VDW )=823.332 E(ELEC)=-27858.945 | | E(HARM)=0.000 E(CDIH)=14.618 E(NCS )=0.000 E(NOE )=104.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.743 E(kin)=30.720 temperature=1.383 | | Etotal =30.582 grad(E)=0.114 E(BOND)=37.699 E(ANGL)=26.451 | | E(DIHE)=10.202 E(IMPR)=16.255 E(VDW )=48.954 E(ELEC)=71.363 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=3.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11089.681 E(kin)=6698.211 temperature=301.507 | | Etotal =-17787.891 grad(E)=27.116 E(BOND)=2418.606 E(ANGL)=2027.516 | | E(DIHE)=4125.800 E(IMPR)=471.542 E(VDW )=824.939 E(ELEC)=-27776.988 | | E(HARM)=0.000 E(CDIH)=14.530 E(NCS )=0.000 E(NOE )=106.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=246.623 E(kin)=55.988 temperature=2.520 | | Etotal =210.823 grad(E)=0.263 E(BOND)=48.465 E(ANGL)=36.868 | | E(DIHE)=10.729 E(IMPR)=32.467 E(VDW )=63.482 E(ELEC)=180.591 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=6.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 993326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11271.826 E(kin)=6658.783 temperature=299.732 | | Etotal =-17930.610 grad(E)=26.781 E(BOND)=2385.399 E(ANGL)=2029.512 | | E(DIHE)=4104.647 E(IMPR)=457.459 E(VDW )=883.723 E(ELEC)=-27923.936 | | E(HARM)=0.000 E(CDIH)=16.110 E(NCS )=0.000 E(NOE )=116.476 | | 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)=-11256.298 E(kin)=6669.699 temperature=300.223 | | Etotal =-17925.997 grad(E)=26.929 E(BOND)=2399.818 E(ANGL)=2010.719 | | E(DIHE)=4115.153 E(IMPR)=468.311 E(VDW )=844.547 E(ELEC)=-27887.269 | | E(HARM)=0.000 E(CDIH)=14.247 E(NCS )=0.000 E(NOE )=108.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.932 E(kin)=39.823 temperature=1.793 | | Etotal =52.029 grad(E)=0.229 E(BOND)=34.396 E(ANGL)=26.430 | | E(DIHE)=7.049 E(IMPR)=14.208 E(VDW )=42.173 E(ELEC)=75.853 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=4.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11131.335 E(kin)=6691.083 temperature=301.186 | | Etotal =-17822.418 grad(E)=27.070 E(BOND)=2413.909 E(ANGL)=2023.317 | | E(DIHE)=4123.139 E(IMPR)=470.734 E(VDW )=829.841 E(ELEC)=-27804.558 | | E(HARM)=0.000 E(CDIH)=14.459 E(NCS )=0.000 E(NOE )=106.742 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.193 E(kin)=53.851 temperature=2.424 | | Etotal =193.875 grad(E)=0.267 E(BOND)=46.083 E(ANGL)=35.313 | | E(DIHE)=10.955 E(IMPR)=29.035 E(VDW )=59.491 E(ELEC)=167.865 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=6.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.00495 -0.02375 0.02185 ang. mom. [amu A/ps] : -41468.49056 -63286.32663 -70426.23426 kin. ener. [Kcal/mol] : 0.47479 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-11666.915 E(kin)=6084.520 temperature=273.883 | | Etotal =-17751.434 grad(E)=27.057 E(BOND)=2343.243 E(ANGL)=2093.363 | | E(DIHE)=4104.647 E(IMPR)=614.938 E(VDW )=883.723 E(ELEC)=-27923.936 | | E(HARM)=0.000 E(CDIH)=16.110 E(NCS )=0.000 E(NOE )=116.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 995901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995659 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12340.633 E(kin)=6152.563 temperature=276.945 | | Etotal =-18493.196 grad(E)=25.938 E(BOND)=2224.688 E(ANGL)=1857.317 | | E(DIHE)=4125.437 E(IMPR)=439.016 E(VDW )=796.050 E(ELEC)=-28043.703 | | E(HARM)=0.000 E(CDIH)=14.844 E(NCS )=0.000 E(NOE )=93.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12079.397 E(kin)=6192.473 temperature=278.742 | | Etotal =-18271.870 grad(E)=26.382 E(BOND)=2322.927 E(ANGL)=1912.484 | | E(DIHE)=4123.787 E(IMPR)=471.697 E(VDW )=822.621 E(ELEC)=-28040.970 | | E(HARM)=0.000 E(CDIH)=13.178 E(NCS )=0.000 E(NOE )=102.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=221.423 E(kin)=56.253 temperature=2.532 | | Etotal =192.611 grad(E)=0.280 E(BOND)=47.003 E(ANGL)=52.855 | | E(DIHE)=6.771 E(IMPR)=31.753 E(VDW )=24.359 E(ELEC)=79.716 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=9.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 995510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12468.225 E(kin)=6141.792 temperature=276.461 | | Etotal =-18610.017 grad(E)=26.056 E(BOND)=2263.827 E(ANGL)=1850.803 | | E(DIHE)=4128.219 E(IMPR)=447.301 E(VDW )=937.879 E(ELEC)=-28364.901 | | E(HARM)=0.000 E(CDIH)=9.783 E(NCS )=0.000 E(NOE )=117.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12376.051 E(kin)=6125.370 temperature=275.721 | | Etotal =-18501.421 grad(E)=26.102 E(BOND)=2296.478 E(ANGL)=1902.747 | | E(DIHE)=4133.661 E(IMPR)=435.381 E(VDW )=892.983 E(ELEC)=-28280.182 | | E(HARM)=0.000 E(CDIH)=13.880 E(NCS )=0.000 E(NOE )=103.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.328 E(kin)=35.526 temperature=1.599 | | Etotal =69.242 grad(E)=0.153 E(BOND)=37.207 E(ANGL)=27.823 | | E(DIHE)=7.477 E(IMPR)=13.002 E(VDW )=47.360 E(ELEC)=99.960 | | E(HARM)=0.000 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=8.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12227.724 E(kin)=6158.921 temperature=277.232 | | Etotal =-18386.645 grad(E)=26.242 E(BOND)=2309.703 E(ANGL)=1907.615 | | E(DIHE)=4128.724 E(IMPR)=453.539 E(VDW )=857.802 E(ELEC)=-28160.576 | | E(HARM)=0.000 E(CDIH)=13.529 E(NCS )=0.000 E(NOE )=103.019 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=218.824 E(kin)=57.784 temperature=2.601 | | Etotal =184.717 grad(E)=0.265 E(BOND)=44.404 E(ANGL)=42.516 | | E(DIHE)=8.674 E(IMPR)=30.305 E(VDW )=51.535 E(ELEC)=149.930 | | E(HARM)=0.000 E(CDIH)=2.816 E(NCS )=0.000 E(NOE )=8.776 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 997007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12642.248 E(kin)=6155.816 temperature=277.092 | | Etotal =-18798.064 grad(E)=25.918 E(BOND)=2197.485 E(ANGL)=1837.966 | | E(DIHE)=4153.627 E(IMPR)=447.646 E(VDW )=914.798 E(ELEC)=-28460.503 | | E(HARM)=0.000 E(CDIH)=14.178 E(NCS )=0.000 E(NOE )=96.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12574.454 E(kin)=6131.430 temperature=275.994 | | Etotal =-18705.884 grad(E)=25.900 E(BOND)=2271.718 E(ANGL)=1862.736 | | E(DIHE)=4143.732 E(IMPR)=435.147 E(VDW )=886.161 E(ELEC)=-28432.394 | | E(HARM)=0.000 E(CDIH)=13.851 E(NCS )=0.000 E(NOE )=113.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.891 E(kin)=31.984 temperature=1.440 | | Etotal =60.605 grad(E)=0.117 E(BOND)=38.845 E(ANGL)=27.691 | | E(DIHE)=7.399 E(IMPR)=18.196 E(VDW )=33.386 E(ELEC)=34.237 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=15.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12343.301 E(kin)=6149.757 temperature=276.819 | | Etotal =-18493.058 grad(E)=26.128 E(BOND)=2297.041 E(ANGL)=1892.656 | | E(DIHE)=4133.727 E(IMPR)=447.408 E(VDW )=867.255 E(ELEC)=-28251.182 | | E(HARM)=0.000 E(CDIH)=13.637 E(NCS )=0.000 E(NOE )=106.401 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.450 E(kin)=52.296 temperature=2.354 | | Etotal =215.913 grad(E)=0.278 E(BOND)=46.239 E(ANGL)=43.684 | | E(DIHE)=10.884 E(IMPR)=28.245 E(VDW )=48.175 E(ELEC)=178.313 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=12.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1000882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12727.347 E(kin)=6125.560 temperature=275.730 | | Etotal =-18852.907 grad(E)=25.612 E(BOND)=2242.048 E(ANGL)=1880.817 | | E(DIHE)=4123.520 E(IMPR)=421.941 E(VDW )=1110.602 E(ELEC)=-28748.689 | | E(HARM)=0.000 E(CDIH)=16.039 E(NCS )=0.000 E(NOE )=100.816 | | 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)=-12703.618 E(kin)=6118.323 temperature=275.404 | | Etotal =-18821.940 grad(E)=25.736 E(BOND)=2265.792 E(ANGL)=1842.688 | | E(DIHE)=4141.303 E(IMPR)=432.977 E(VDW )=1010.262 E(ELEC)=-28632.419 | | E(HARM)=0.000 E(CDIH)=12.209 E(NCS )=0.000 E(NOE )=105.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.246 E(kin)=31.274 temperature=1.408 | | Etotal =40.510 grad(E)=0.186 E(BOND)=43.116 E(ANGL)=27.714 | | E(DIHE)=7.619 E(IMPR)=10.217 E(VDW )=53.686 E(ELEC)=78.969 | | E(HARM)=0.000 E(CDIH)=3.641 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 200 steps ----------------------------- | E(kin)+E(total)=-12433.380 E(kin)=6141.899 temperature=276.465 | | Etotal =-18575.279 grad(E)=26.030 E(BOND)=2289.229 E(ANGL)=1880.164 | | E(DIHE)=4135.621 E(IMPR)=443.800 E(VDW )=903.007 E(ELEC)=-28346.491 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=106.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=263.446 E(kin)=49.809 temperature=2.242 | | Etotal =235.913 grad(E)=0.309 E(BOND)=47.449 E(ANGL)=45.731 | | E(DIHE)=10.683 E(IMPR)=25.758 E(VDW )=79.346 E(ELEC)=229.472 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=11.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.00190 -0.04069 0.01121 ang. mom. [amu A/ps] :-122812.08565 87602.18239-499388.32756 kin. ener. [Kcal/mol] : 0.79470 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-13117.367 E(kin)=5570.547 temperature=250.747 | | Etotal =-18687.913 grad(E)=26.039 E(BOND)=2201.110 E(ANGL)=1944.466 | | E(DIHE)=4123.520 E(IMPR)=564.222 E(VDW )=1110.602 E(ELEC)=-28748.689 | | E(HARM)=0.000 E(CDIH)=16.039 E(NCS )=0.000 E(NOE )=100.816 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1004156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13804.137 E(kin)=5585.785 temperature=251.433 | | Etotal =-19389.922 grad(E)=25.134 E(BOND)=2140.823 E(ANGL)=1727.960 | | E(DIHE)=4136.621 E(IMPR)=415.681 E(VDW )=1029.475 E(ELEC)=-28962.384 | | E(HARM)=0.000 E(CDIH)=16.390 E(NCS )=0.000 E(NOE )=105.511 | | 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)=-13544.376 E(kin)=5638.518 temperature=253.807 | | Etotal =-19182.894 grad(E)=25.295 E(BOND)=2174.698 E(ANGL)=1779.213 | | E(DIHE)=4142.197 E(IMPR)=424.414 E(VDW )=1061.111 E(ELEC)=-28878.860 | | E(HARM)=0.000 E(CDIH)=12.254 E(NCS )=0.000 E(NOE )=102.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=210.700 E(kin)=49.796 temperature=2.241 | | Etotal =177.584 grad(E)=0.261 E(BOND)=49.107 E(ANGL)=44.236 | | E(DIHE)=8.483 E(IMPR)=28.187 E(VDW )=25.856 E(ELEC)=67.731 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=3.600 | | 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 1005376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007108 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13948.474 E(kin)=5547.574 temperature=249.713 | | Etotal =-19496.047 grad(E)=25.076 E(BOND)=2182.062 E(ANGL)=1738.533 | | E(DIHE)=4133.189 E(IMPR)=382.014 E(VDW )=1056.680 E(ELEC)=-29098.761 | | E(HARM)=0.000 E(CDIH)=16.007 E(NCS )=0.000 E(NOE )=94.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13865.667 E(kin)=5571.189 temperature=250.776 | | Etotal =-19436.856 grad(E)=24.957 E(BOND)=2136.476 E(ANGL)=1729.856 | | E(DIHE)=4137.051 E(IMPR)=396.528 E(VDW )=1011.290 E(ELEC)=-28965.341 | | E(HARM)=0.000 E(CDIH)=12.882 E(NCS )=0.000 E(NOE )=104.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.280 E(kin)=37.477 temperature=1.687 | | Etotal =50.963 grad(E)=0.132 E(BOND)=33.913 E(ANGL)=29.194 | | E(DIHE)=10.508 E(IMPR)=10.403 E(VDW )=34.417 E(ELEC)=69.321 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=11.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13705.022 E(kin)=5604.854 temperature=252.291 | | Etotal =-19309.875 grad(E)=25.126 E(BOND)=2155.587 E(ANGL)=1754.534 | | E(DIHE)=4139.624 E(IMPR)=410.471 E(VDW )=1036.200 E(ELEC)=-28922.100 | | E(HARM)=0.000 E(CDIH)=12.568 E(NCS )=0.000 E(NOE )=103.240 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=220.075 E(kin)=55.456 temperature=2.496 | | Etotal =182.183 grad(E)=0.267 E(BOND)=46.325 E(ANGL)=44.873 | | E(DIHE)=9.890 E(IMPR)=25.412 E(VDW )=39.333 E(ELEC)=81.032 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=8.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14019.228 E(kin)=5540.012 temperature=249.373 | | Etotal =-19559.240 grad(E)=24.779 E(BOND)=2133.543 E(ANGL)=1702.568 | | E(DIHE)=4125.966 E(IMPR)=419.023 E(VDW )=1155.424 E(ELEC)=-29200.269 | | E(HARM)=0.000 E(CDIH)=11.218 E(NCS )=0.000 E(NOE )=93.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14003.559 E(kin)=5561.749 temperature=250.351 | | Etotal =-19565.308 grad(E)=24.787 E(BOND)=2130.601 E(ANGL)=1727.596 | | E(DIHE)=4120.734 E(IMPR)=398.625 E(VDW )=1058.667 E(ELEC)=-29117.737 | | E(HARM)=0.000 E(CDIH)=12.328 E(NCS )=0.000 E(NOE )=103.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.270 E(kin)=24.400 temperature=1.098 | | Etotal =26.697 grad(E)=0.117 E(BOND)=21.317 E(ANGL)=29.377 | | E(DIHE)=7.448 E(IMPR)=11.255 E(VDW )=66.905 E(ELEC)=73.094 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=6.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13804.534 E(kin)=5590.485 temperature=251.645 | | Etotal =-19395.019 grad(E)=25.013 E(BOND)=2147.258 E(ANGL)=1745.555 | | E(DIHE)=4133.327 E(IMPR)=406.522 E(VDW )=1043.689 E(ELEC)=-28987.312 | | E(HARM)=0.000 E(CDIH)=12.488 E(NCS )=0.000 E(NOE )=103.453 | | 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)=228.603 E(kin)=51.591 temperature=2.322 | | Etotal =191.999 grad(E)=0.278 E(BOND)=41.484 E(ANGL)=42.324 | | E(DIHE)=12.767 E(IMPR)=22.448 E(VDW )=51.338 E(ELEC)=121.094 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=8.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13993.440 E(kin)=5589.114 temperature=251.583 | | Etotal =-19582.554 grad(E)=24.749 E(BOND)=2088.942 E(ANGL)=1723.212 | | E(DIHE)=4137.600 E(IMPR)=401.379 E(VDW )=1142.147 E(ELEC)=-29189.276 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=103.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13990.604 E(kin)=5552.093 temperature=249.916 | | Etotal =-19542.697 grad(E)=24.820 E(BOND)=2136.514 E(ANGL)=1731.332 | | E(DIHE)=4134.925 E(IMPR)=402.125 E(VDW )=1122.772 E(ELEC)=-29179.993 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=95.229 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.226 E(kin)=25.216 temperature=1.135 | | Etotal =25.831 grad(E)=0.132 E(BOND)=29.959 E(ANGL)=28.578 | | E(DIHE)=6.193 E(IMPR)=10.075 E(VDW )=13.129 E(ELEC)=33.698 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=4.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13851.051 E(kin)=5580.887 temperature=251.213 | | Etotal =-19431.939 grad(E)=24.965 E(BOND)=2144.572 E(ANGL)=1741.999 | | E(DIHE)=4133.727 E(IMPR)=405.423 E(VDW )=1063.460 E(ELEC)=-29035.483 | | E(HARM)=0.000 E(CDIH)=12.966 E(NCS )=0.000 E(NOE )=101.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.861 E(kin)=49.310 temperature=2.220 | | Etotal =178.616 grad(E)=0.264 E(BOND)=39.201 E(ANGL)=39.819 | | E(DIHE)=11.503 E(IMPR)=20.173 E(VDW )=56.502 E(ELEC)=135.066 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=8.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.02095 0.00069 0.00847 ang. mom. [amu A/ps] :-150543.22846 48430.10227-132597.11110 kin. ener. [Kcal/mol] : 0.22754 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-14499.127 E(kin)=4920.093 temperature=221.468 | | Etotal =-19419.220 grad(E)=25.374 E(BOND)=2054.229 E(ANGL)=1783.800 | | E(DIHE)=4137.600 E(IMPR)=538.838 E(VDW )=1142.147 E(ELEC)=-29189.276 | | E(HARM)=0.000 E(CDIH)=9.727 E(NCS )=0.000 E(NOE )=103.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1014627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15152.992 E(kin)=5017.488 temperature=225.852 | | Etotal =-20170.479 grad(E)=23.912 E(BOND)=2044.257 E(ANGL)=1576.579 | | E(DIHE)=4136.899 E(IMPR)=360.460 E(VDW )=1201.482 E(ELEC)=-29589.231 | | E(HARM)=0.000 E(CDIH)=11.928 E(NCS )=0.000 E(NOE )=87.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14880.925 E(kin)=5079.485 temperature=228.643 | | Etotal =-19960.409 grad(E)=24.291 E(BOND)=2062.038 E(ANGL)=1610.776 | | E(DIHE)=4139.549 E(IMPR)=396.024 E(VDW )=1140.971 E(ELEC)=-29421.384 | | E(HARM)=0.000 E(CDIH)=12.113 E(NCS )=0.000 E(NOE )=99.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.256 E(kin)=43.325 temperature=1.950 | | Etotal =173.464 grad(E)=0.285 E(BOND)=37.104 E(ANGL)=50.455 | | E(DIHE)=9.133 E(IMPR)=25.677 E(VDW )=40.065 E(ELEC)=121.311 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=3.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1015853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15301.020 E(kin)=4992.122 temperature=224.710 | | Etotal =-20293.142 grad(E)=23.662 E(BOND)=2058.501 E(ANGL)=1538.438 | | E(DIHE)=4134.492 E(IMPR)=380.724 E(VDW )=1154.798 E(ELEC)=-29678.733 | | E(HARM)=0.000 E(CDIH)=10.997 E(NCS )=0.000 E(NOE )=107.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15221.588 E(kin)=5015.745 temperature=225.774 | | Etotal =-20237.333 grad(E)=23.875 E(BOND)=2025.122 E(ANGL)=1564.921 | | E(DIHE)=4132.903 E(IMPR)=375.824 E(VDW )=1184.133 E(ELEC)=-29631.507 | | E(HARM)=0.000 E(CDIH)=12.790 E(NCS )=0.000 E(NOE )=98.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.664 E(kin)=27.600 temperature=1.242 | | Etotal =58.054 grad(E)=0.180 E(BOND)=22.600 E(ANGL)=26.225 | | E(DIHE)=7.156 E(IMPR)=10.030 E(VDW )=22.063 E(ELEC)=39.550 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=6.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15051.256 E(kin)=5047.615 temperature=227.208 | | Etotal =-20098.871 grad(E)=24.083 E(BOND)=2043.580 E(ANGL)=1587.848 | | E(DIHE)=4136.226 E(IMPR)=385.924 E(VDW )=1162.552 E(ELEC)=-29526.445 | | E(HARM)=0.000 E(CDIH)=12.451 E(NCS )=0.000 E(NOE )=98.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=223.493 E(kin)=48.323 temperature=2.175 | | Etotal =189.477 grad(E)=0.316 E(BOND)=35.839 E(ANGL)=46.286 | | E(DIHE)=8.852 E(IMPR)=21.954 E(VDW )=38.881 E(ELEC)=138.485 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=5.356 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1017820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15311.125 E(kin)=5006.239 temperature=225.346 | | Etotal =-20317.364 grad(E)=23.646 E(BOND)=2028.290 E(ANGL)=1550.424 | | E(DIHE)=4134.325 E(IMPR)=357.518 E(VDW )=1203.677 E(ELEC)=-29700.060 | | E(HARM)=0.000 E(CDIH)=8.698 E(NCS )=0.000 E(NOE )=99.766 | | 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)=-15303.011 E(kin)=5000.063 temperature=225.068 | | Etotal =-20303.074 grad(E)=23.758 E(BOND)=2019.097 E(ANGL)=1541.919 | | E(DIHE)=4134.543 E(IMPR)=368.269 E(VDW )=1225.369 E(ELEC)=-29700.512 | | E(HARM)=0.000 E(CDIH)=10.838 E(NCS )=0.000 E(NOE )=97.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.277 E(kin)=29.392 temperature=1.323 | | Etotal =34.378 grad(E)=0.147 E(BOND)=27.115 E(ANGL)=19.560 | | E(DIHE)=5.987 E(IMPR)=11.757 E(VDW )=23.855 E(ELEC)=36.344 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15135.174 E(kin)=5031.764 temperature=226.495 | | Etotal =-20166.939 grad(E)=23.975 E(BOND)=2035.419 E(ANGL)=1572.538 | | E(DIHE)=4135.665 E(IMPR)=380.039 E(VDW )=1183.491 E(ELEC)=-29584.467 | | E(HARM)=0.000 E(CDIH)=11.913 E(NCS )=0.000 E(NOE )=98.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=218.025 E(kin)=48.448 temperature=2.181 | | Etotal =183.289 grad(E)=0.312 E(BOND)=35.137 E(ANGL)=44.995 | | E(DIHE)=8.050 E(IMPR)=20.896 E(VDW )=45.545 E(ELEC)=141.276 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=5.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15360.631 E(kin)=5014.806 temperature=225.732 | | Etotal =-20375.437 grad(E)=23.646 E(BOND)=1993.155 E(ANGL)=1547.541 | | E(DIHE)=4151.585 E(IMPR)=377.928 E(VDW )=1202.045 E(ELEC)=-29761.035 | | E(HARM)=0.000 E(CDIH)=11.965 E(NCS )=0.000 E(NOE )=101.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15319.957 E(kin)=5005.538 temperature=225.314 | | Etotal =-20325.496 grad(E)=23.695 E(BOND)=2013.697 E(ANGL)=1554.369 | | E(DIHE)=4150.291 E(IMPR)=366.928 E(VDW )=1248.394 E(ELEC)=-29766.475 | | E(HARM)=0.000 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=95.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.756 E(kin)=35.850 temperature=1.614 | | Etotal =49.973 grad(E)=0.130 E(BOND)=25.527 E(ANGL)=16.413 | | E(DIHE)=7.198 E(IMPR)=12.522 E(VDW )=30.385 E(ELEC)=52.564 | | E(HARM)=0.000 E(CDIH)=3.118 E(NCS )=0.000 E(NOE )=1.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15181.370 E(kin)=5025.208 temperature=226.200 | | Etotal =-20206.578 grad(E)=23.905 E(BOND)=2029.988 E(ANGL)=1567.996 | | E(DIHE)=4139.322 E(IMPR)=376.761 E(VDW )=1199.717 E(ELEC)=-29629.969 | | E(HARM)=0.000 E(CDIH)=11.778 E(NCS )=0.000 E(NOE )=97.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=205.847 E(kin)=47.017 temperature=2.116 | | Etotal =174.740 grad(E)=0.303 E(BOND)=34.312 E(ANGL)=40.592 | | E(DIHE)=10.083 E(IMPR)=19.973 E(VDW )=50.759 E(ELEC)=147.889 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=4.901 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : 0.00290 -0.00015 0.01298 ang. mom. [amu A/ps] : 350117.75330 126606.26764 -30919.88837 kin. ener. [Kcal/mol] : 0.07880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-15845.738 E(kin)=4479.155 temperature=201.620 | | Etotal =-20324.894 grad(E)=23.800 E(BOND)=1959.037 E(ANGL)=1602.432 | | E(DIHE)=4151.585 E(IMPR)=407.699 E(VDW )=1202.045 E(ELEC)=-29761.035 | | E(HARM)=0.000 E(CDIH)=11.965 E(NCS )=0.000 E(NOE )=101.377 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1022594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16450.020 E(kin)=4489.005 temperature=202.064 | | Etotal =-20939.025 grad(E)=22.514 E(BOND)=1874.186 E(ANGL)=1423.835 | | E(DIHE)=4149.615 E(IMPR)=341.387 E(VDW )=1279.271 E(ELEC)=-30110.717 | | E(HARM)=0.000 E(CDIH)=9.918 E(NCS )=0.000 E(NOE )=93.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16244.743 E(kin)=4516.674 temperature=203.309 | | Etotal =-20761.418 grad(E)=22.997 E(BOND)=1902.668 E(ANGL)=1463.027 | | E(DIHE)=4144.527 E(IMPR)=354.481 E(VDW )=1212.209 E(ELEC)=-29949.122 | | E(HARM)=0.000 E(CDIH)=12.248 E(NCS )=0.000 E(NOE )=98.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.408 E(kin)=49.499 temperature=2.228 | | Etotal =146.754 grad(E)=0.281 E(BOND)=26.769 E(ANGL)=34.729 | | E(DIHE)=8.381 E(IMPR)=16.576 E(VDW )=33.745 E(ELEC)=110.880 | | E(HARM)=0.000 E(CDIH)=3.469 E(NCS )=0.000 E(NOE )=3.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16555.243 E(kin)=4462.732 temperature=200.881 | | Etotal =-21017.975 grad(E)=22.405 E(BOND)=1897.881 E(ANGL)=1376.704 | | E(DIHE)=4152.773 E(IMPR)=346.105 E(VDW )=1343.389 E(ELEC)=-30245.058 | | E(HARM)=0.000 E(CDIH)=9.516 E(NCS )=0.000 E(NOE )=100.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16500.364 E(kin)=4455.135 temperature=200.539 | | Etotal =-20955.498 grad(E)=22.665 E(BOND)=1885.879 E(ANGL)=1414.903 | | E(DIHE)=4156.559 E(IMPR)=347.275 E(VDW )=1361.489 E(ELEC)=-30223.614 | | E(HARM)=0.000 E(CDIH)=9.400 E(NCS )=0.000 E(NOE )=92.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.992 E(kin)=24.568 temperature=1.106 | | Etotal =38.174 grad(E)=0.191 E(BOND)=30.298 E(ANGL)=20.259 | | E(DIHE)=8.310 E(IMPR)=8.533 E(VDW )=28.374 E(ELEC)=40.993 | | E(HARM)=0.000 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=9.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16372.554 E(kin)=4485.904 temperature=201.924 | | Etotal =-20858.458 grad(E)=22.831 E(BOND)=1894.274 E(ANGL)=1438.965 | | E(DIHE)=4150.543 E(IMPR)=350.878 E(VDW )=1286.849 E(ELEC)=-30086.368 | | E(HARM)=0.000 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=95.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.161 E(kin)=49.736 temperature=2.239 | | Etotal =144.616 grad(E)=0.292 E(BOND)=29.795 E(ANGL)=37.246 | | E(DIHE)=10.288 E(IMPR)=13.667 E(VDW )=80.889 E(ELEC)=160.698 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=7.564 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1025801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16598.923 E(kin)=4497.422 temperature=202.442 | | Etotal =-21096.345 grad(E)=22.407 E(BOND)=1873.038 E(ANGL)=1393.547 | | E(DIHE)=4115.138 E(IMPR)=331.072 E(VDW )=1257.032 E(ELEC)=-30172.042 | | E(HARM)=0.000 E(CDIH)=8.362 E(NCS )=0.000 E(NOE )=97.508 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16607.260 E(kin)=4449.563 temperature=200.288 | | Etotal =-21056.823 grad(E)=22.533 E(BOND)=1870.229 E(ANGL)=1410.561 | | E(DIHE)=4136.898 E(IMPR)=336.330 E(VDW )=1302.029 E(ELEC)=-30222.160 | | E(HARM)=0.000 E(CDIH)=10.429 E(NCS )=0.000 E(NOE )=98.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.671 E(kin)=27.101 temperature=1.220 | | Etotal =29.746 grad(E)=0.165 E(BOND)=19.076 E(ANGL)=20.882 | | E(DIHE)=10.202 E(IMPR)=11.152 E(VDW )=23.027 E(ELEC)=26.757 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=5.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16450.789 E(kin)=4473.791 temperature=201.379 | | Etotal =-20924.579 grad(E)=22.732 E(BOND)=1886.259 E(ANGL)=1429.497 | | E(DIHE)=4145.995 E(IMPR)=346.029 E(VDW )=1291.909 E(ELEC)=-30131.632 | | E(HARM)=0.000 E(CDIH)=10.692 E(NCS )=0.000 E(NOE )=96.672 | | 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 150 steps ----------------------- | E(kin)+E(total)=187.229 E(kin)=46.770 temperature=2.105 | | Etotal =151.597 grad(E)=0.293 E(BOND)=29.010 E(ANGL)=35.348 | | E(DIHE)=12.109 E(IMPR)=14.595 E(VDW )=67.749 E(ELEC)=146.807 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=7.023 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1027664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16639.442 E(kin)=4443.522 temperature=200.016 | | Etotal =-21082.964 grad(E)=22.545 E(BOND)=1838.584 E(ANGL)=1414.794 | | E(DIHE)=4138.224 E(IMPR)=371.089 E(VDW )=1266.864 E(ELEC)=-30209.512 | | E(HARM)=0.000 E(CDIH)=9.915 E(NCS )=0.000 E(NOE )=87.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16630.488 E(kin)=4447.154 temperature=200.180 | | Etotal =-21077.642 grad(E)=22.505 E(BOND)=1864.534 E(ANGL)=1410.442 | | E(DIHE)=4128.872 E(IMPR)=339.403 E(VDW )=1235.189 E(ELEC)=-30164.604 | | E(HARM)=0.000 E(CDIH)=10.666 E(NCS )=0.000 E(NOE )=97.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.336 E(kin)=22.053 temperature=0.993 | | Etotal =22.462 grad(E)=0.132 E(BOND)=31.135 E(ANGL)=17.774 | | E(DIHE)=11.143 E(IMPR)=15.397 E(VDW )=14.256 E(ELEC)=31.305 | | E(HARM)=0.000 E(CDIH)=2.960 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 200 steps ----------------------------- | E(kin)+E(total)=-16495.714 E(kin)=4467.131 temperature=201.079 | | Etotal =-20962.845 grad(E)=22.675 E(BOND)=1880.828 E(ANGL)=1424.733 | | E(DIHE)=4141.714 E(IMPR)=344.372 E(VDW )=1277.729 E(ELEC)=-30139.875 | | E(HARM)=0.000 E(CDIH)=10.686 E(NCS )=0.000 E(NOE )=96.968 | | 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 200 steps ----------------------- | E(kin)+E(total)=179.955 E(kin)=43.534 temperature=1.960 | | Etotal =147.496 grad(E)=0.280 E(BOND)=31.017 E(ANGL)=32.926 | | E(DIHE)=13.999 E(IMPR)=15.075 E(VDW )=64.004 E(ELEC)=128.891 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=7.481 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.01235 -0.00299 -0.01231 ang. mom. [amu A/ps] : 121059.57773 14586.61078 114152.56613 kin. ener. [Kcal/mol] : 0.13943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-17124.621 E(kin)=3920.113 temperature=176.456 | | Etotal =-21044.734 grad(E)=22.632 E(BOND)=1809.952 E(ANGL)=1468.276 | | E(DIHE)=4138.224 E(IMPR)=384.468 E(VDW )=1266.864 E(ELEC)=-30209.512 | | E(HARM)=0.000 E(CDIH)=9.915 E(NCS )=0.000 E(NOE )=87.079 | | 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 1030110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17820.547 E(kin)=3923.332 temperature=176.601 | | Etotal =-21743.879 grad(E)=21.322 E(BOND)=1747.504 E(ANGL)=1338.694 | | E(DIHE)=4119.472 E(IMPR)=318.342 E(VDW )=1373.401 E(ELEC)=-30740.601 | | E(HARM)=0.000 E(CDIH)=10.590 E(NCS )=0.000 E(NOE )=88.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17527.598 E(kin)=3972.298 temperature=178.805 | | Etotal =-21499.896 grad(E)=21.822 E(BOND)=1785.997 E(ANGL)=1337.636 | | E(DIHE)=4137.435 E(IMPR)=322.362 E(VDW )=1313.656 E(ELEC)=-30497.742 | | E(HARM)=0.000 E(CDIH)=8.748 E(NCS )=0.000 E(NOE )=92.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=214.040 E(kin)=35.488 temperature=1.597 | | Etotal =190.706 grad(E)=0.296 E(BOND)=32.582 E(ANGL)=42.174 | | E(DIHE)=10.025 E(IMPR)=18.267 E(VDW )=52.288 E(ELEC)=162.269 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=4.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17944.363 E(kin)=3879.118 temperature=174.611 | | Etotal =-21823.481 grad(E)=21.424 E(BOND)=1745.800 E(ANGL)=1277.035 | | E(DIHE)=4146.935 E(IMPR)=322.232 E(VDW )=1458.262 E(ELEC)=-30878.235 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=90.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17878.617 E(kin)=3902.352 temperature=175.657 | | Etotal =-21780.969 grad(E)=21.392 E(BOND)=1751.919 E(ANGL)=1297.807 | | E(DIHE)=4129.773 E(IMPR)=310.915 E(VDW )=1420.301 E(ELEC)=-30795.035 | | E(HARM)=0.000 E(CDIH)=9.168 E(NCS )=0.000 E(NOE )=94.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.352 E(kin)=18.741 temperature=0.844 | | Etotal =39.017 grad(E)=0.140 E(BOND)=23.219 E(ANGL)=28.182 | | E(DIHE)=8.137 E(IMPR)=8.423 E(VDW )=34.490 E(ELEC)=56.018 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=6.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17703.108 E(kin)=3937.325 temperature=177.231 | | Etotal =-21640.432 grad(E)=21.607 E(BOND)=1768.958 E(ANGL)=1317.721 | | E(DIHE)=4133.604 E(IMPR)=316.639 E(VDW )=1366.978 E(ELEC)=-30646.389 | | E(HARM)=0.000 E(CDIH)=8.958 E(NCS )=0.000 E(NOE )=93.098 | | E(COUP)=0.000 E(CARB)=0.000 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)=232.951 E(kin)=45.038 temperature=2.027 | | Etotal =196.713 grad(E)=0.316 E(BOND)=33.026 E(ANGL)=41.024 | | E(DIHE)=9.901 E(IMPR)=15.332 E(VDW )=69.319 E(ELEC)=191.913 | | E(HARM)=0.000 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=5.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1032982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17924.830 E(kin)=3870.282 temperature=174.213 | | Etotal =-21795.112 grad(E)=21.478 E(BOND)=1761.381 E(ANGL)=1314.748 | | E(DIHE)=4134.233 E(IMPR)=289.878 E(VDW )=1431.923 E(ELEC)=-30829.931 | | E(HARM)=0.000 E(CDIH)=6.992 E(NCS )=0.000 E(NOE )=95.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17943.872 E(kin)=3885.297 temperature=174.889 | | Etotal =-21829.169 grad(E)=21.278 E(BOND)=1748.910 E(ANGL)=1280.999 | | E(DIHE)=4143.157 E(IMPR)=303.256 E(VDW )=1441.214 E(ELEC)=-30845.849 | | E(HARM)=0.000 E(CDIH)=8.909 E(NCS )=0.000 E(NOE )=90.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.716 E(kin)=14.848 temperature=0.668 | | Etotal =19.571 grad(E)=0.134 E(BOND)=19.456 E(ANGL)=26.012 | | E(DIHE)=7.820 E(IMPR)=10.074 E(VDW )=19.159 E(ELEC)=27.640 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=5.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17783.362 E(kin)=3919.982 temperature=176.450 | | Etotal =-21703.345 grad(E)=21.497 E(BOND)=1762.275 E(ANGL)=1305.481 | | E(DIHE)=4136.788 E(IMPR)=312.178 E(VDW )=1391.723 E(ELEC)=-30712.875 | | E(HARM)=0.000 E(CDIH)=8.942 E(NCS )=0.000 E(NOE )=92.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=221.580 E(kin)=45.025 temperature=2.027 | | Etotal =183.959 grad(E)=0.310 E(BOND)=30.702 E(ANGL)=40.586 | | E(DIHE)=10.296 E(IMPR)=15.177 E(VDW )=67.457 E(ELEC)=183.437 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=5.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17939.929 E(kin)=3892.318 temperature=175.205 | | Etotal =-21832.248 grad(E)=21.213 E(BOND)=1729.551 E(ANGL)=1291.512 | | E(DIHE)=4144.248 E(IMPR)=318.359 E(VDW )=1425.074 E(ELEC)=-30851.681 | | E(HARM)=0.000 E(CDIH)=12.167 E(NCS )=0.000 E(NOE )=98.522 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17965.688 E(kin)=3889.920 temperature=175.097 | | Etotal =-21855.608 grad(E)=21.235 E(BOND)=1745.318 E(ANGL)=1288.604 | | E(DIHE)=4130.633 E(IMPR)=309.878 E(VDW )=1414.881 E(ELEC)=-30846.608 | | E(HARM)=0.000 E(CDIH)=10.271 E(NCS )=0.000 E(NOE )=91.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.735 E(kin)=23.798 temperature=1.071 | | Etotal =27.912 grad(E)=0.166 E(BOND)=16.669 E(ANGL)=18.978 | | E(DIHE)=6.432 E(IMPR)=9.947 E(VDW )=26.344 E(ELEC)=28.238 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=6.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17828.944 E(kin)=3912.467 temperature=176.112 | | Etotal =-21741.410 grad(E)=21.432 E(BOND)=1758.036 E(ANGL)=1301.261 | | E(DIHE)=4135.249 E(IMPR)=311.603 E(VDW )=1397.513 E(ELEC)=-30746.309 | | E(HARM)=0.000 E(CDIH)=9.274 E(NCS )=0.000 E(NOE )=91.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=207.758 E(kin)=42.796 temperature=1.926 | | Etotal =172.981 grad(E)=0.303 E(BOND)=28.816 E(ANGL)=37.133 | | E(DIHE)=9.847 E(IMPR)=14.088 E(VDW )=60.720 E(ELEC)=169.675 | | E(HARM)=0.000 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=5.972 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : 0.01036 -0.02197 -0.01705 ang. mom. [amu A/ps] : -74001.77120 168152.25661-109953.79624 kin. ener. [Kcal/mol] : 0.39222 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-18456.838 E(kin)=3330.479 temperature=149.915 | | Etotal =-21787.317 grad(E)=21.360 E(BOND)=1714.628 E(ANGL)=1339.279 | | E(DIHE)=4144.248 E(IMPR)=330.445 E(VDW )=1425.074 E(ELEC)=-30851.681 | | E(HARM)=0.000 E(CDIH)=12.167 E(NCS )=0.000 E(NOE )=98.522 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1036858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19014.286 E(kin)=3394.690 temperature=152.805 | | Etotal =-22408.975 grad(E)=19.805 E(BOND)=1601.559 E(ANGL)=1162.660 | | E(DIHE)=4138.058 E(IMPR)=277.780 E(VDW )=1491.395 E(ELEC)=-31173.657 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=84.920 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18819.292 E(kin)=3401.042 temperature=153.091 | | Etotal =-22220.333 grad(E)=20.190 E(BOND)=1643.536 E(ANGL)=1204.532 | | E(DIHE)=4133.591 E(IMPR)=290.152 E(VDW )=1419.313 E(ELEC)=-31015.944 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=95.707 | | 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)=177.939 E(kin)=44.366 temperature=1.997 | | Etotal =147.511 grad(E)=0.313 E(BOND)=24.476 E(ANGL)=39.040 | | E(DIHE)=6.495 E(IMPR)=13.288 E(VDW )=43.979 E(ELEC)=108.120 | | E(HARM)=0.000 E(CDIH)=1.417 E(NCS )=0.000 E(NOE )=4.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1037673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19158.308 E(kin)=3360.020 temperature=151.245 | | Etotal =-22518.328 grad(E)=19.484 E(BOND)=1637.487 E(ANGL)=1141.078 | | E(DIHE)=4143.580 E(IMPR)=288.437 E(VDW )=1483.013 E(ELEC)=-31302.853 | | E(HARM)=0.000 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=85.024 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19122.514 E(kin)=3348.655 temperature=150.733 | | Etotal =-22471.169 grad(E)=19.756 E(BOND)=1613.533 E(ANGL)=1169.186 | | E(DIHE)=4140.668 E(IMPR)=276.428 E(VDW )=1476.935 E(ELEC)=-31244.734 | | E(HARM)=0.000 E(CDIH)=7.859 E(NCS )=0.000 E(NOE )=88.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.165 E(kin)=24.198 temperature=1.089 | | Etotal =25.007 grad(E)=0.156 E(BOND)=15.610 E(ANGL)=21.682 | | E(DIHE)=6.484 E(IMPR)=12.111 E(VDW )=10.936 E(ELEC)=34.240 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=4.399 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18970.903 E(kin)=3374.848 temperature=151.912 | | Etotal =-22345.751 grad(E)=19.973 E(BOND)=1628.534 E(ANGL)=1186.859 | | E(DIHE)=4137.130 E(IMPR)=283.290 E(VDW )=1448.124 E(ELEC)=-31130.339 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=92.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.496 E(kin)=44.306 temperature=1.994 | | Etotal =164.079 grad(E)=0.329 E(BOND)=25.425 E(ANGL)=36.186 | | E(DIHE)=7.391 E(IMPR)=14.447 E(VDW )=43.092 E(ELEC)=139.705 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=5.626 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1039620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19231.851 E(kin)=3335.702 temperature=150.150 | | Etotal =-22567.552 grad(E)=19.592 E(BOND)=1609.069 E(ANGL)=1157.662 | | E(DIHE)=4127.021 E(IMPR)=272.286 E(VDW )=1494.913 E(ELEC)=-31328.095 | | E(HARM)=0.000 E(CDIH)=11.788 E(NCS )=0.000 E(NOE )=87.804 | | 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)=-19181.417 E(kin)=3341.365 temperature=150.405 | | Etotal =-22522.782 grad(E)=19.671 E(BOND)=1599.871 E(ANGL)=1174.163 | | E(DIHE)=4130.670 E(IMPR)=276.567 E(VDW )=1491.554 E(ELEC)=-31287.107 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=82.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.086 E(kin)=16.282 temperature=0.733 | | Etotal =34.584 grad(E)=0.101 E(BOND)=22.354 E(ANGL)=19.619 | | E(DIHE)=8.471 E(IMPR)=14.224 E(VDW )=20.426 E(ELEC)=20.695 | | E(HARM)=0.000 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=2.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19041.074 E(kin)=3363.687 temperature=151.410 | | Etotal =-22404.762 grad(E)=19.873 E(BOND)=1618.980 E(ANGL)=1182.627 | | E(DIHE)=4134.976 E(IMPR)=281.049 E(VDW )=1462.601 E(ELEC)=-31182.595 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=89.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.682 E(kin)=40.573 temperature=1.826 | | Etotal =159.095 grad(E)=0.310 E(BOND)=27.930 E(ANGL)=32.204 | | E(DIHE)=8.344 E(IMPR)=14.718 E(VDW )=42.382 E(ELEC)=136.440 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=6.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19170.128 E(kin)=3323.847 temperature=149.616 | | Etotal =-22493.975 grad(E)=19.800 E(BOND)=1593.081 E(ANGL)=1189.802 | | E(DIHE)=4139.653 E(IMPR)=286.420 E(VDW )=1525.153 E(ELEC)=-31324.507 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=88.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19202.812 E(kin)=3324.675 temperature=149.654 | | Etotal =-22527.487 grad(E)=19.655 E(BOND)=1605.227 E(ANGL)=1159.050 | | E(DIHE)=4138.619 E(IMPR)=277.492 E(VDW )=1548.217 E(ELEC)=-31352.561 | | E(HARM)=0.000 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=88.497 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.409 E(kin)=21.339 temperature=0.961 | | Etotal =30.435 grad(E)=0.112 E(BOND)=23.156 E(ANGL)=11.673 | | E(DIHE)=9.654 E(IMPR)=6.927 E(VDW )=23.088 E(ELEC)=26.766 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=8.577 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19081.509 E(kin)=3353.934 temperature=150.971 | | Etotal =-22435.443 grad(E)=19.818 E(BOND)=1615.542 E(ANGL)=1176.733 | | E(DIHE)=4135.887 E(IMPR)=280.160 E(VDW )=1484.005 E(ELEC)=-31225.087 | | E(HARM)=0.000 E(CDIH)=8.329 E(NCS )=0.000 E(NOE )=88.988 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=179.754 E(kin)=40.421 temperature=1.819 | | Etotal =148.455 grad(E)=0.290 E(BOND)=27.470 E(ANGL)=30.267 | | E(DIHE)=8.832 E(IMPR)=13.298 E(VDW )=53.430 E(ELEC)=139.848 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=7.159 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.02296 -0.01341 -0.01173 ang. mom. [amu A/ps] : 116934.72097 109681.72997-146172.11124 kin. ener. [Kcal/mol] : 0.37614 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-19648.318 E(kin)=2790.131 temperature=125.592 | | Etotal =-22438.449 grad(E)=20.030 E(BOND)=1593.081 E(ANGL)=1236.217 | | E(DIHE)=4139.653 E(IMPR)=295.531 E(VDW )=1525.153 E(ELEC)=-31324.507 | | E(HARM)=0.000 E(CDIH)=8.373 E(NCS )=0.000 E(NOE )=88.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20300.694 E(kin)=2778.768 temperature=125.081 | | Etotal =-23079.462 grad(E)=18.448 E(BOND)=1493.318 E(ANGL)=1044.200 | | E(DIHE)=4141.720 E(IMPR)=251.524 E(VDW )=1489.200 E(ELEC)=-31591.256 | | E(HARM)=0.000 E(CDIH)=8.453 E(NCS )=0.000 E(NOE )=83.379 | | 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)=-20078.954 E(kin)=2855.738 temperature=128.545 | | Etotal =-22934.692 grad(E)=18.711 E(BOND)=1507.037 E(ANGL)=1073.180 | | E(DIHE)=4140.868 E(IMPR)=254.795 E(VDW )=1471.744 E(ELEC)=-31480.688 | | E(HARM)=0.000 E(CDIH)=7.249 E(NCS )=0.000 E(NOE )=91.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=203.347 E(kin)=52.329 temperature=2.356 | | Etotal =161.457 grad(E)=0.368 E(BOND)=29.260 E(ANGL)=38.362 | | E(DIHE)=6.080 E(IMPR)=10.907 E(VDW )=23.691 E(ELEC)=81.339 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=6.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20384.819 E(kin)=2781.957 temperature=125.224 | | Etotal =-23166.776 grad(E)=18.157 E(BOND)=1498.237 E(ANGL)=1034.913 | | E(DIHE)=4134.095 E(IMPR)=254.839 E(VDW )=1541.400 E(ELEC)=-31720.782 | | E(HARM)=0.000 E(CDIH)=7.998 E(NCS )=0.000 E(NOE )=82.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20349.738 E(kin)=2787.150 temperature=125.458 | | Etotal =-23136.888 grad(E)=18.298 E(BOND)=1481.947 E(ANGL)=1041.564 | | E(DIHE)=4138.759 E(IMPR)=249.193 E(VDW )=1554.284 E(ELEC)=-31693.346 | | E(HARM)=0.000 E(CDIH)=8.506 E(NCS )=0.000 E(NOE )=82.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.020 E(kin)=14.967 temperature=0.674 | | Etotal =29.204 grad(E)=0.139 E(BOND)=21.820 E(ANGL)=11.836 | | E(DIHE)=5.252 E(IMPR)=7.591 E(VDW )=24.969 E(ELEC)=40.778 | | E(HARM)=0.000 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=1.848 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20214.346 E(kin)=2821.444 temperature=127.002 | | Etotal =-23035.790 grad(E)=18.505 E(BOND)=1494.492 E(ANGL)=1057.372 | | E(DIHE)=4139.814 E(IMPR)=251.994 E(VDW )=1513.014 E(ELEC)=-31587.017 | | E(HARM)=0.000 E(CDIH)=7.878 E(NCS )=0.000 E(NOE )=86.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.491 E(kin)=51.549 temperature=2.320 | | Etotal =153.887 grad(E)=0.347 E(BOND)=28.696 E(ANGL)=32.492 | | E(DIHE)=5.778 E(IMPR)=9.805 E(VDW )=47.912 E(ELEC)=124.279 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=6.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20439.934 E(kin)=2783.834 temperature=125.309 | | Etotal =-23223.768 grad(E)=17.916 E(BOND)=1479.813 E(ANGL)=1019.122 | | E(DIHE)=4141.448 E(IMPR)=235.599 E(VDW )=1600.448 E(ELEC)=-31793.618 | | E(HARM)=0.000 E(CDIH)=7.018 E(NCS )=0.000 E(NOE )=86.401 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20413.846 E(kin)=2783.105 temperature=125.276 | | Etotal =-23196.952 grad(E)=18.190 E(BOND)=1479.647 E(ANGL)=1035.497 | | E(DIHE)=4140.617 E(IMPR)=242.891 E(VDW )=1556.272 E(ELEC)=-31747.502 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=89.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.168 E(kin)=15.786 temperature=0.711 | | Etotal =23.514 grad(E)=0.148 E(BOND)=17.340 E(ANGL)=16.750 | | E(DIHE)=7.471 E(IMPR)=11.600 E(VDW )=40.689 E(ELEC)=58.015 | | E(HARM)=0.000 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=4.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20280.846 E(kin)=2808.664 temperature=126.426 | | Etotal =-23089.510 grad(E)=18.400 E(BOND)=1489.544 E(ANGL)=1050.081 | | E(DIHE)=4140.082 E(IMPR)=248.959 E(VDW )=1527.433 E(ELEC)=-31640.512 | | E(HARM)=0.000 E(CDIH)=7.304 E(NCS )=0.000 E(NOE )=87.599 | | 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 150 steps ----------------------- | E(kin)+E(total)=187.704 E(kin)=46.703 temperature=2.102 | | Etotal =147.457 grad(E)=0.331 E(BOND)=26.423 E(ANGL)=30.062 | | E(DIHE)=6.404 E(IMPR)=11.285 E(VDW )=49.981 E(ELEC)=130.928 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=6.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046331 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20413.481 E(kin)=2765.038 temperature=124.463 | | Etotal =-23178.519 grad(E)=18.323 E(BOND)=1492.346 E(ANGL)=1040.929 | | E(DIHE)=4150.767 E(IMPR)=247.532 E(VDW )=1647.966 E(ELEC)=-31853.475 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=87.272 | | 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)=-20432.853 E(kin)=2774.248 temperature=124.877 | | Etotal =-23207.100 grad(E)=18.154 E(BOND)=1481.586 E(ANGL)=1031.175 | | E(DIHE)=4146.025 E(IMPR)=240.309 E(VDW )=1628.783 E(ELEC)=-31831.723 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=89.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.133 E(kin)=13.921 temperature=0.627 | | Etotal =17.674 grad(E)=0.108 E(BOND)=16.478 E(ANGL)=13.813 | | E(DIHE)=6.327 E(IMPR)=5.777 E(VDW )=19.264 E(ELEC)=28.216 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=2.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20318.848 E(kin)=2800.060 temperature=126.039 | | Etotal =-23118.908 grad(E)=18.338 E(BOND)=1487.555 E(ANGL)=1045.354 | | E(DIHE)=4141.567 E(IMPR)=246.797 E(VDW )=1552.771 E(ELEC)=-31688.315 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=88.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.450 E(kin)=43.663 temperature=1.965 | | Etotal =137.762 grad(E)=0.310 E(BOND)=24.564 E(ANGL)=28.151 | | E(DIHE)=6.884 E(IMPR)=10.858 E(VDW )=62.388 E(ELEC)=141.106 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=5.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : 0.00920 0.00950 -0.00487 ang. mom. [amu A/ps] : 35071.54132 -73285.56270 -81274.53750 kin. ener. [Kcal/mol] : 0.08847 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-20920.730 E(kin)=2220.955 temperature=99.972 | | Etotal =-23141.685 grad(E)=18.466 E(BOND)=1492.346 E(ANGL)=1077.762 | | E(DIHE)=4150.767 E(IMPR)=247.532 E(VDW )=1647.966 E(ELEC)=-31853.475 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=87.272 | | 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 1047026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21552.553 E(kin)=2227.585 temperature=100.270 | | Etotal =-23780.139 grad(E)=16.771 E(BOND)=1391.938 E(ANGL)=913.998 | | E(DIHE)=4141.872 E(IMPR)=220.298 E(VDW )=1635.925 E(ELEC)=-32167.104 | | E(HARM)=0.000 E(CDIH)=7.250 E(NCS )=0.000 E(NOE )=75.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21315.499 E(kin)=2298.573 temperature=103.466 | | Etotal =-23614.072 grad(E)=16.961 E(BOND)=1384.427 E(ANGL)=940.293 | | E(DIHE)=4146.115 E(IMPR)=224.687 E(VDW )=1616.650 E(ELEC)=-32017.546 | | E(HARM)=0.000 E(CDIH)=6.935 E(NCS )=0.000 E(NOE )=84.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=194.311 E(kin)=43.772 temperature=1.970 | | Etotal =163.302 grad(E)=0.448 E(BOND)=28.527 E(ANGL)=39.450 | | E(DIHE)=4.415 E(IMPR)=10.149 E(VDW )=16.301 E(ELEC)=96.680 | | E(HARM)=0.000 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=5.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1048058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1048703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21658.928 E(kin)=2210.727 temperature=99.511 | | Etotal =-23869.655 grad(E)=16.356 E(BOND)=1390.183 E(ANGL)=906.819 | | E(DIHE)=4134.347 E(IMPR)=206.922 E(VDW )=1696.413 E(ELEC)=-32298.240 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=87.777 | | 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)=-21619.945 E(kin)=2233.492 temperature=100.536 | | Etotal =-23853.437 grad(E)=16.418 E(BOND)=1353.211 E(ANGL)=902.031 | | E(DIHE)=4140.452 E(IMPR)=208.567 E(VDW )=1663.986 E(ELEC)=-32210.876 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=82.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.151 E(kin)=16.374 temperature=0.737 | | Etotal =26.634 grad(E)=0.148 E(BOND)=16.752 E(ANGL)=12.932 | | E(DIHE)=3.892 E(IMPR)=5.420 E(VDW )=14.174 E(ELEC)=34.706 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=4.255 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-21467.722 E(kin)=2266.032 temperature=102.001 | | Etotal =-23733.755 grad(E)=16.690 E(BOND)=1368.819 E(ANGL)=921.162 | | E(DIHE)=4143.284 E(IMPR)=216.627 E(VDW )=1640.318 E(ELEC)=-32114.211 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=83.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=206.025 E(kin)=46.378 temperature=2.088 | | Etotal =167.369 grad(E)=0.430 E(BOND)=28.122 E(ANGL)=35.039 | | E(DIHE)=5.033 E(IMPR)=11.452 E(VDW )=28.169 E(ELEC)=120.913 | | E(HARM)=0.000 E(CDIH)=1.383 E(NCS )=0.000 E(NOE )=4.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1049544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21663.526 E(kin)=2221.751 temperature=100.008 | | Etotal =-23885.277 grad(E)=16.317 E(BOND)=1358.586 E(ANGL)=883.026 | | E(DIHE)=4144.290 E(IMPR)=214.850 E(VDW )=1717.931 E(ELEC)=-32296.554 | | E(HARM)=0.000 E(CDIH)=7.923 E(NCS )=0.000 E(NOE )=84.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21664.913 E(kin)=2222.250 temperature=100.030 | | Etotal =-23887.163 grad(E)=16.327 E(BOND)=1347.137 E(ANGL)=895.367 | | E(DIHE)=4142.928 E(IMPR)=211.943 E(VDW )=1693.519 E(ELEC)=-32269.941 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=84.821 | | 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)=7.689 E(kin)=13.061 temperature=0.588 | | Etotal =13.792 grad(E)=0.087 E(BOND)=17.096 E(ANGL)=10.266 | | E(DIHE)=4.127 E(IMPR)=4.545 E(VDW )=11.826 E(ELEC)=21.880 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=2.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21533.452 E(kin)=2251.438 temperature=101.344 | | Etotal =-23784.891 grad(E)=16.569 E(BOND)=1361.592 E(ANGL)=912.564 | | E(DIHE)=4143.165 E(IMPR)=215.066 E(VDW )=1658.052 E(ELEC)=-32166.121 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=83.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.245 E(kin)=43.781 temperature=1.971 | | Etotal =154.816 grad(E)=0.394 E(BOND)=27.002 E(ANGL)=31.647 | | E(DIHE)=4.753 E(IMPR)=9.960 E(VDW )=34.707 E(ELEC)=123.675 | | E(HARM)=0.000 E(CDIH)=1.363 E(NCS )=0.000 E(NOE )=4.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1050374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21642.644 E(kin)=2218.090 temperature=99.843 | | Etotal =-23860.734 grad(E)=16.505 E(BOND)=1354.155 E(ANGL)=897.004 | | E(DIHE)=4127.694 E(IMPR)=217.476 E(VDW )=1691.093 E(ELEC)=-32236.590 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=82.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21651.486 E(kin)=2219.425 temperature=99.903 | | Etotal =-23870.911 grad(E)=16.354 E(BOND)=1350.016 E(ANGL)=895.169 | | E(DIHE)=4135.883 E(IMPR)=210.855 E(VDW )=1719.138 E(ELEC)=-32274.879 | | E(HARM)=0.000 E(CDIH)=6.509 E(NCS )=0.000 E(NOE )=86.398 | | 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)=5.867 E(kin)=10.825 temperature=0.487 | | Etotal =11.168 grad(E)=0.080 E(BOND)=18.855 E(ANGL)=17.275 | | E(DIHE)=6.972 E(IMPR)=4.406 E(VDW )=28.540 E(ELEC)=34.875 | | E(HARM)=0.000 E(CDIH)=1.171 E(NCS )=0.000 E(NOE )=5.024 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21562.961 E(kin)=2243.435 temperature=100.984 | | Etotal =-23806.396 grad(E)=16.515 E(BOND)=1358.698 E(ANGL)=908.215 | | E(DIHE)=4141.345 E(IMPR)=214.013 E(VDW )=1673.323 E(ELEC)=-32193.311 | | E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=84.488 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.182 E(kin)=40.732 temperature=1.833 | | Etotal =139.265 grad(E)=0.356 E(BOND)=25.707 E(ANGL)=29.706 | | E(DIHE)=6.248 E(IMPR)=9.087 E(VDW )=42.505 E(ELEC)=118.294 | | E(HARM)=0.000 E(CDIH)=1.331 E(NCS )=0.000 E(NOE )=4.724 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : -0.00718 -0.00792 0.01457 ang. mom. [amu A/ps] : -43683.11060 -15670.36776 28725.96779 kin. ener. [Kcal/mol] : 0.14547 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-22188.333 E(kin)=1672.401 temperature=75.280 | | Etotal =-23860.734 grad(E)=16.505 E(BOND)=1354.155 E(ANGL)=897.004 | | E(DIHE)=4127.694 E(IMPR)=217.476 E(VDW )=1691.093 E(ELEC)=-32236.590 | | E(HARM)=0.000 E(CDIH)=5.572 E(NCS )=0.000 E(NOE )=82.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22796.273 E(kin)=1680.518 temperature=75.645 | | Etotal =-24476.791 grad(E)=14.367 E(BOND)=1219.987 E(ANGL)=763.315 | | E(DIHE)=4130.888 E(IMPR)=192.999 E(VDW )=1726.493 E(ELEC)=-32599.221 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=82.805 | | 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)=-22577.411 E(kin)=1739.848 temperature=78.316 | | Etotal =-24317.259 grad(E)=14.712 E(BOND)=1244.808 E(ANGL)=790.608 | | E(DIHE)=4129.593 E(IMPR)=191.813 E(VDW )=1662.971 E(ELEC)=-32427.064 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=84.024 | | 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)=186.076 E(kin)=44.278 temperature=1.993 | | Etotal =152.987 grad(E)=0.496 E(BOND)=30.311 E(ANGL)=32.036 | | E(DIHE)=3.148 E(IMPR)=8.215 E(VDW )=32.901 E(ELEC)=113.588 | | E(HARM)=0.000 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=3.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1052928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22882.914 E(kin)=1675.600 temperature=75.424 | | Etotal =-24558.514 grad(E)=14.033 E(BOND)=1263.638 E(ANGL)=772.387 | | E(DIHE)=4126.364 E(IMPR)=171.294 E(VDW )=1832.214 E(ELEC)=-32813.428 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=81.959 | | 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)=-22842.394 E(kin)=1676.437 temperature=75.461 | | Etotal =-24518.832 grad(E)=14.177 E(BOND)=1217.215 E(ANGL)=763.787 | | E(DIHE)=4132.644 E(IMPR)=182.984 E(VDW )=1797.259 E(ELEC)=-32698.093 | | E(HARM)=0.000 E(CDIH)=6.036 E(NCS )=0.000 E(NOE )=79.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.136 E(kin)=14.311 temperature=0.644 | | Etotal =28.456 grad(E)=0.237 E(BOND)=18.246 E(ANGL)=13.847 | | E(DIHE)=3.932 E(IMPR)=6.311 E(VDW )=33.181 E(ELEC)=64.077 | | E(HARM)=0.000 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=2.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22709.903 E(kin)=1708.143 temperature=76.889 | | Etotal =-24418.045 grad(E)=14.444 E(BOND)=1231.012 E(ANGL)=777.197 | | E(DIHE)=4131.118 E(IMPR)=187.399 E(VDW )=1730.115 E(ELEC)=-32562.578 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=81.681 | | 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 100 steps ----------------------- | E(kin)+E(total)=187.503 E(kin)=45.694 temperature=2.057 | | Etotal =149.215 grad(E)=0.472 E(BOND)=28.568 E(ANGL)=28.087 | | E(DIHE)=3.875 E(IMPR)=8.552 E(VDW )=74.833 E(ELEC)=163.915 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=3.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1053496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22878.345 E(kin)=1655.520 temperature=74.520 | | Etotal =-24533.865 grad(E)=14.105 E(BOND)=1233.743 E(ANGL)=759.706 | | E(DIHE)=4122.049 E(IMPR)=190.088 E(VDW )=1786.608 E(ELEC)=-32706.385 | | E(HARM)=0.000 E(CDIH)=6.030 E(NCS )=0.000 E(NOE )=74.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22891.406 E(kin)=1665.110 temperature=74.952 | | Etotal =-24556.516 grad(E)=14.082 E(BOND)=1213.973 E(ANGL)=758.390 | | E(DIHE)=4130.213 E(IMPR)=177.884 E(VDW )=1808.819 E(ELEC)=-32731.448 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=79.496 | | 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)=6.447 E(kin)=12.787 temperature=0.576 | | Etotal =14.883 grad(E)=0.151 E(BOND)=20.621 E(ANGL)=14.175 | | E(DIHE)=3.873 E(IMPR)=5.355 E(VDW )=24.786 E(ELEC)=38.078 | | E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=3.247 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22770.404 E(kin)=1693.799 temperature=76.243 | | Etotal =-24464.202 grad(E)=14.323 E(BOND)=1225.332 E(ANGL)=770.928 | | E(DIHE)=4130.817 E(IMPR)=184.227 E(VDW )=1756.349 E(ELEC)=-32618.868 | | E(HARM)=0.000 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=80.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.422 E(kin)=43.104 temperature=1.940 | | Etotal =138.486 grad(E)=0.431 E(BOND)=27.393 E(ANGL)=25.913 | | E(DIHE)=3.898 E(IMPR)=8.857 E(VDW )=72.902 E(ELEC)=157.266 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=3.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1053961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1053940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22839.154 E(kin)=1650.551 temperature=74.296 | | Etotal =-24489.706 grad(E)=14.330 E(BOND)=1234.810 E(ANGL)=779.728 | | E(DIHE)=4134.114 E(IMPR)=183.956 E(VDW )=1668.722 E(ELEC)=-32578.741 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=79.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22859.552 E(kin)=1661.432 temperature=74.786 | | Etotal =-24520.984 grad(E)=14.139 E(BOND)=1211.455 E(ANGL)=764.355 | | E(DIHE)=4133.223 E(IMPR)=181.477 E(VDW )=1730.979 E(ELEC)=-32631.003 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=82.296 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.747 E(kin)=9.893 temperature=0.445 | | Etotal =13.457 grad(E)=0.077 E(BOND)=20.899 E(ANGL)=10.437 | | E(DIHE)=4.690 E(IMPR)=5.643 E(VDW )=35.921 E(ELEC)=41.889 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=4.788 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-22792.691 E(kin)=1685.707 temperature=75.879 | | Etotal =-24478.398 grad(E)=14.277 E(BOND)=1221.863 E(ANGL)=769.285 | | E(DIHE)=4131.418 E(IMPR)=183.539 E(VDW )=1750.007 E(ELEC)=-32621.902 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=81.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.809 E(kin)=40.179 temperature=1.809 | | Etotal =122.611 grad(E)=0.383 E(BOND)=26.610 E(ANGL)=23.215 | | E(DIHE)=4.240 E(IMPR)=8.259 E(VDW )=66.553 E(ELEC)=137.897 | | E(HARM)=0.000 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=4.150 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : 0.00342 -0.00312 0.00334 ang. mom. [amu A/ps] : -3716.35283 -81528.62989-225336.60950 kin. ener. [Kcal/mol] : 0.01448 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-23382.589 E(kin)=1107.117 temperature=49.835 | | Etotal =-24489.706 grad(E)=14.330 E(BOND)=1234.810 E(ANGL)=779.728 | | E(DIHE)=4134.114 E(IMPR)=183.956 E(VDW )=1668.722 E(ELEC)=-32578.741 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=79.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1053605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24001.906 E(kin)=1136.316 temperature=51.149 | | Etotal =-25138.221 grad(E)=11.653 E(BOND)=1078.797 E(ANGL)=640.205 | | E(DIHE)=4120.821 E(IMPR)=155.035 E(VDW )=1745.057 E(ELEC)=-32957.672 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=73.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23776.030 E(kin)=1186.152 temperature=53.392 | | Etotal =-24962.181 grad(E)=12.227 E(BOND)=1095.351 E(ANGL)=665.362 | | E(DIHE)=4127.007 E(IMPR)=158.112 E(VDW )=1681.344 E(ELEC)=-32772.553 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=77.165 | | 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)=191.700 E(kin)=44.016 temperature=1.981 | | Etotal =158.699 grad(E)=0.563 E(BOND)=28.231 E(ANGL)=29.750 | | E(DIHE)=5.026 E(IMPR)=7.580 E(VDW )=34.867 E(ELEC)=131.335 | | E(HARM)=0.000 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1053632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24086.889 E(kin)=1110.163 temperature=49.972 | | Etotal =-25197.052 grad(E)=11.444 E(BOND)=1102.381 E(ANGL)=628.166 | | E(DIHE)=4126.575 E(IMPR)=144.993 E(VDW )=1848.738 E(ELEC)=-33125.845 | | E(HARM)=0.000 E(CDIH)=3.417 E(NCS )=0.000 E(NOE )=74.522 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24055.134 E(kin)=1120.371 temperature=50.431 | | Etotal =-25175.505 grad(E)=11.546 E(BOND)=1077.589 E(ANGL)=632.450 | | E(DIHE)=4125.387 E(IMPR)=148.210 E(VDW )=1815.971 E(ELEC)=-33056.255 | | E(HARM)=0.000 E(CDIH)=4.947 E(NCS )=0.000 E(NOE )=76.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.648 E(kin)=15.875 temperature=0.715 | | Etotal =21.564 grad(E)=0.179 E(BOND)=19.819 E(ANGL)=8.707 | | E(DIHE)=2.682 E(IMPR)=3.617 E(VDW )=26.652 E(ELEC)=47.272 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=1.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23915.582 E(kin)=1153.261 temperature=51.912 | | Etotal =-25068.843 grad(E)=11.886 E(BOND)=1086.470 E(ANGL)=648.906 | | E(DIHE)=4126.197 E(IMPR)=153.161 E(VDW )=1748.657 E(ELEC)=-32914.404 | | E(HARM)=0.000 E(CDIH)=5.489 E(NCS )=0.000 E(NOE )=76.680 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=195.096 E(kin)=46.653 temperature=2.100 | | Etotal =155.570 grad(E)=0.539 E(BOND)=25.957 E(ANGL)=27.408 | | E(DIHE)=4.109 E(IMPR)=7.732 E(VDW )=74.123 E(ELEC)=172.811 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=2.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1054068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1054547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1055147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24066.107 E(kin)=1118.869 temperature=50.364 | | Etotal =-25184.976 grad(E)=11.444 E(BOND)=1076.544 E(ANGL)=638.889 | | E(DIHE)=4119.432 E(IMPR)=145.736 E(VDW )=1809.614 E(ELEC)=-33052.735 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=72.644 | | 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)=-24080.028 E(kin)=1108.519 temperature=49.898 | | Etotal =-25188.547 grad(E)=11.479 E(BOND)=1071.271 E(ANGL)=630.782 | | E(DIHE)=4120.565 E(IMPR)=150.746 E(VDW )=1845.688 E(ELEC)=-33088.294 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=75.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.307 E(kin)=10.543 temperature=0.475 | | Etotal =14.268 grad(E)=0.132 E(BOND)=17.037 E(ANGL)=8.664 | | E(DIHE)=3.284 E(IMPR)=3.922 E(VDW )=19.365 E(ELEC)=31.944 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=2.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23970.397 E(kin)=1138.347 temperature=51.240 | | Etotal =-25108.744 grad(E)=11.750 E(BOND)=1081.404 E(ANGL)=642.865 | | E(DIHE)=4124.320 E(IMPR)=152.356 E(VDW )=1781.001 E(ELEC)=-32972.367 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=76.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.238 E(kin)=43.965 temperature=1.979 | | Etotal =139.236 grad(E)=0.486 E(BOND)=24.439 E(ANGL)=24.471 | | E(DIHE)=4.679 E(IMPR)=6.803 E(VDW )=76.681 E(ELEC)=164.221 | | E(HARM)=0.000 E(CDIH)=0.992 E(NCS )=0.000 E(NOE )=2.261 | | 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 1056056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24040.272 E(kin)=1092.274 temperature=49.167 | | Etotal =-25132.546 grad(E)=11.826 E(BOND)=1083.855 E(ANGL)=648.935 | | E(DIHE)=4120.999 E(IMPR)=158.735 E(VDW )=1804.345 E(ELEC)=-33031.658 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=77.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24066.592 E(kin)=1107.429 temperature=49.849 | | Etotal =-25174.021 grad(E)=11.518 E(BOND)=1073.626 E(ANGL)=634.130 | | E(DIHE)=4120.926 E(IMPR)=148.728 E(VDW )=1800.850 E(ELEC)=-33035.078 | | E(HARM)=0.000 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=78.023 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.340 E(kin)=10.150 temperature=0.457 | | Etotal =17.031 grad(E)=0.138 E(BOND)=17.496 E(ANGL)=9.085 | | E(DIHE)=4.245 E(IMPR)=5.279 E(VDW )=4.479 E(ELEC)=15.455 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=3.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23994.446 E(kin)=1130.618 temperature=50.892 | | Etotal =-25125.064 grad(E)=11.692 E(BOND)=1079.459 E(ANGL)=640.681 | | E(DIHE)=4123.471 E(IMPR)=151.449 E(VDW )=1785.963 E(ELEC)=-32988.045 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=76.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.128 E(kin)=40.678 temperature=1.831 | | Etotal =124.143 grad(E)=0.438 E(BOND)=23.148 E(ANGL)=22.002 | | E(DIHE)=4.805 E(IMPR)=6.644 E(VDW )=66.999 E(ELEC)=144.995 | | E(HARM)=0.000 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=2.786 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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 7453 SELRPN: 1477 atoms have been selected out of 7453 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 7453 SELRPN: 1477 atoms have been selected out of 7453 SELRPN: 1477 atoms have been selected out of 7453 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 SELRPN: 7453 atoms have been selected out of 7453 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 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 SELRPN: 8 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 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 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 SELRPN: 26 atoms have been selected out of 7453 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 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 SELRPN: 2 atoms have been selected out of 7453 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 170 atoms have been selected out of 7453 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 SELRPN: 188 atoms have been selected out of 7453 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7453 atoms have been selected out of 7453 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= 22359 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 velocity [A/ps] : 0.00004 -0.00665 0.00502 ang. mom. [amu A/ps] : -37447.50254 47906.30122 32861.74547 kin. ener. [Kcal/mol] : 0.03095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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)=-24578.183 E(kin)=554.363 temperature=24.954 | | Etotal =-25132.546 grad(E)=11.826 E(BOND)=1083.855 E(ANGL)=648.935 | | E(DIHE)=4120.999 E(IMPR)=158.735 E(VDW )=1804.345 E(ELEC)=-33031.658 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=77.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25187.666 E(kin)=577.057 temperature=25.975 | | Etotal =-25764.722 grad(E)=8.139 E(BOND)=944.244 E(ANGL)=517.026 | | E(DIHE)=4110.051 E(IMPR)=112.735 E(VDW )=1841.196 E(ELEC)=-33366.920 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=73.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24975.579 E(kin)=629.437 temperature=28.333 | | Etotal =-25605.016 grad(E)=8.852 E(BOND)=956.406 E(ANGL)=533.735 | | E(DIHE)=4115.421 E(IMPR)=123.007 E(VDW )=1796.917 E(ELEC)=-33207.504 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=73.121 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.689 E(kin)=45.122 temperature=2.031 | | Etotal =146.312 grad(E)=0.729 E(BOND)=25.046 E(ANGL)=28.544 | | E(DIHE)=4.016 E(IMPR)=8.707 E(VDW )=17.781 E(ELEC)=100.608 | | E(HARM)=0.000 E(CDIH)=0.732 E(NCS )=0.000 E(NOE )=3.446 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1056238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25257.147 E(kin)=562.717 temperature=25.330 | | Etotal =-25819.865 grad(E)=7.813 E(BOND)=950.510 E(ANGL)=486.705 | | E(DIHE)=4111.596 E(IMPR)=114.216 E(VDW )=1924.641 E(ELEC)=-33482.319 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=70.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25229.165 E(kin)=563.401 temperature=25.360 | | Etotal =-25792.566 grad(E)=8.014 E(BOND)=934.567 E(ANGL)=501.110 | | E(DIHE)=4111.303 E(IMPR)=115.056 E(VDW )=1909.505 E(ELEC)=-33440.706 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=72.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.721 E(kin)=11.057 temperature=0.498 | | Etotal =19.920 grad(E)=0.259 E(BOND)=11.770 E(ANGL)=9.932 | | E(DIHE)=2.184 E(IMPR)=2.572 E(VDW )=24.712 E(ELEC)=39.061 | | E(HARM)=0.000 E(CDIH)=0.570 E(NCS )=0.000 E(NOE )=1.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-25102.372 E(kin)=596.419 temperature=26.847 | | Etotal =-25698.791 grad(E)=8.433 E(BOND)=945.487 E(ANGL)=517.423 | | E(DIHE)=4113.362 E(IMPR)=119.031 E(VDW )=1853.211 E(ELEC)=-33324.105 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=72.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.996 E(kin)=46.576 temperature=2.097 | | Etotal =140.342 grad(E)=0.689 E(BOND)=22.409 E(ANGL)=26.885 | | E(DIHE)=3.833 E(IMPR)=7.551 E(VDW )=60.269 E(ELEC)=139.354 | | E(HARM)=0.000 E(CDIH)=0.734 E(NCS )=0.000 E(NOE )=2.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1056196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25245.260 E(kin)=560.993 temperature=25.252 | | Etotal =-25806.253 grad(E)=7.850 E(BOND)=926.135 E(ANGL)=491.002 | | E(DIHE)=4115.817 E(IMPR)=116.216 E(VDW )=1872.116 E(ELEC)=-33402.970 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=70.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25255.396 E(kin)=553.944 temperature=24.935 | | Etotal =-25809.340 grad(E)=7.925 E(BOND)=931.332 E(ANGL)=496.840 | | E(DIHE)=4114.985 E(IMPR)=112.843 E(VDW )=1909.550 E(ELEC)=-33450.783 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=71.562 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.637 E(kin)=7.585 temperature=0.341 | | Etotal =9.853 grad(E)=0.155 E(BOND)=10.008 E(ANGL)=5.206 | | E(DIHE)=1.811 E(IMPR)=2.092 E(VDW )=15.728 E(ELEC)=22.243 | | E(HARM)=0.000 E(CDIH)=0.529 E(NCS )=0.000 E(NOE )=1.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-25153.380 E(kin)=582.260 temperature=26.209 | | Etotal =-25735.640 grad(E)=8.264 E(BOND)=940.769 E(ANGL)=510.562 | | E(DIHE)=4113.903 E(IMPR)=116.969 E(VDW )=1871.991 E(ELEC)=-33366.331 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=72.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.215 E(kin)=43.201 temperature=1.945 | | Etotal =126.011 grad(E)=0.618 E(BOND)=20.314 E(ANGL)=24.188 | | E(DIHE)=3.387 E(IMPR)=6.927 E(VDW )=56.652 E(ELEC)=129.141 | | E(HARM)=0.000 E(CDIH)=0.675 E(NCS )=0.000 E(NOE )=2.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1057068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1058230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25210.036 E(kin)=537.887 temperature=24.212 | | Etotal =-25747.923 grad(E)=8.269 E(BOND)=943.072 E(ANGL)=519.291 | | E(DIHE)=4111.718 E(IMPR)=117.543 E(VDW )=1805.667 E(ELEC)=-33320.383 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=69.615 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25232.137 E(kin)=550.737 temperature=24.790 | | Etotal =-25782.874 grad(E)=8.009 E(BOND)=926.758 E(ANGL)=504.023 | | E(DIHE)=4112.768 E(IMPR)=113.510 E(VDW )=1817.964 E(ELEC)=-33335.278 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=72.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.039 E(kin)=5.166 temperature=0.233 | | Etotal =13.202 grad(E)=0.108 E(BOND)=8.652 E(ANGL)=6.162 | | E(DIHE)=2.092 E(IMPR)=2.020 E(VDW )=18.544 E(ELEC)=30.663 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-25173.069 E(kin)=574.380 temperature=25.855 | | Etotal =-25747.449 grad(E)=8.200 E(BOND)=937.266 E(ANGL)=508.927 | | E(DIHE)=4113.619 E(IMPR)=116.104 E(VDW )=1858.484 E(ELEC)=-33358.568 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=72.303 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.174 E(kin)=39.909 temperature=1.796 | | Etotal =111.224 grad(E)=0.549 E(BOND)=19.106 E(ANGL)=21.361 | | E(DIHE)=3.153 E(IMPR)=6.265 E(VDW )=55.139 E(ELEC)=113.683 | | E(HARM)=0.000 E(CDIH)=0.696 E(NCS )=0.000 E(NOE )=2.558 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.47742 4.02594 -13.02392 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= 22359 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25747.923 grad(E)=8.269 E(BOND)=943.072 E(ANGL)=519.291 | | E(DIHE)=4111.718 E(IMPR)=117.543 E(VDW )=1805.667 E(ELEC)=-33320.383 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=69.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-25756.094 grad(E)=8.073 E(BOND)=939.209 E(ANGL)=515.933 | | E(DIHE)=4111.679 E(IMPR)=116.670 E(VDW )=1805.548 E(ELEC)=-33320.255 | | E(HARM)=0.000 E(CDIH)=5.522 E(NCS )=0.000 E(NOE )=69.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-25820.777 grad(E)=6.408 E(BOND)=907.800 E(ANGL)=489.462 | | E(DIHE)=4111.366 E(IMPR)=110.424 E(VDW )=1804.527 E(ELEC)=-33319.100 | | E(HARM)=0.000 E(CDIH)=5.274 E(NCS )=0.000 E(NOE )=69.471 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25921.712 grad(E)=4.887 E(BOND)=845.125 E(ANGL)=450.072 | | E(DIHE)=4110.795 E(IMPR)=111.644 E(VDW )=1801.721 E(ELEC)=-33315.015 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=69.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25949.166 grad(E)=6.816 E(BOND)=816.404 E(ANGL)=440.747 | | E(DIHE)=4110.853 E(IMPR)=123.164 E(VDW )=1799.208 E(ELEC)=-33312.650 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=68.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25960.935 grad(E)=4.052 E(BOND)=823.185 E(ANGL)=442.741 | | E(DIHE)=4110.767 E(IMPR)=102.463 E(VDW )=1800.018 E(ELEC)=-33313.487 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=68.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25999.686 grad(E)=2.474 E(BOND)=806.437 E(ANGL)=431.160 | | E(DIHE)=4110.350 E(IMPR)=95.931 E(VDW )=1797.967 E(ELEC)=-33314.294 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=68.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-26008.882 grad(E)=3.067 E(BOND)=802.574 E(ANGL)=426.498 | | E(DIHE)=4110.136 E(IMPR)=97.873 E(VDW )=1796.573 E(ELEC)=-33314.931 | | E(HARM)=0.000 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=67.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-26016.945 grad(E)=4.938 E(BOND)=797.375 E(ANGL)=421.462 | | E(DIHE)=4109.654 E(IMPR)=107.921 E(VDW )=1793.954 E(ELEC)=-33318.930 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=67.217 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-26024.984 grad(E)=2.600 E(BOND)=798.091 E(ANGL)=422.543 | | E(DIHE)=4109.778 E(IMPR)=94.984 E(VDW )=1794.976 E(ELEC)=-33317.271 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=67.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-26042.398 grad(E)=1.964 E(BOND)=792.299 E(ANGL)=418.608 | | E(DIHE)=4110.011 E(IMPR)=91.792 E(VDW )=1793.272 E(ELEC)=-33319.935 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=67.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-26048.353 grad(E)=2.949 E(BOND)=790.033 E(ANGL)=416.638 | | E(DIHE)=4110.354 E(IMPR)=94.250 E(VDW )=1791.699 E(ELEC)=-33322.649 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=66.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-26065.239 grad(E)=3.752 E(BOND)=787.800 E(ANGL)=411.132 | | E(DIHE)=4110.809 E(IMPR)=96.211 E(VDW )=1788.795 E(ELEC)=-33330.710 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=66.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-26066.646 grad(E)=2.867 E(BOND)=787.344 E(ANGL)=411.706 | | E(DIHE)=4110.662 E(IMPR)=92.427 E(VDW )=1789.346 E(ELEC)=-33328.965 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=66.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-26083.638 grad(E)=2.346 E(BOND)=786.570 E(ANGL)=406.940 | | E(DIHE)=4110.766 E(IMPR)=92.359 E(VDW )=1787.086 E(ELEC)=-33337.721 | | E(HARM)=0.000 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=65.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-26083.643 grad(E)=2.306 E(BOND)=786.521 E(ANGL)=406.978 | | E(DIHE)=4110.762 E(IMPR)=92.185 E(VDW )=1787.119 E(ELEC)=-33337.574 | | E(HARM)=0.000 E(CDIH)=4.524 E(NCS )=0.000 E(NOE )=65.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-26099.944 grad(E)=1.680 E(BOND)=786.351 E(ANGL)=403.637 | | E(DIHE)=4110.192 E(IMPR)=90.130 E(VDW )=1785.209 E(ELEC)=-33345.540 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=65.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-26104.887 grad(E)=2.432 E(BOND)=789.693 E(ANGL)=402.356 | | E(DIHE)=4109.907 E(IMPR)=92.466 E(VDW )=1783.728 E(ELEC)=-33352.936 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=65.464 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-26123.962 grad(E)=2.889 E(BOND)=792.915 E(ANGL)=399.950 | | E(DIHE)=4109.093 E(IMPR)=94.478 E(VDW )=1781.317 E(ELEC)=-33371.237 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=65.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-26124.163 grad(E)=2.612 E(BOND)=792.168 E(ANGL)=399.796 | | E(DIHE)=4109.154 E(IMPR)=93.253 E(VDW )=1781.479 E(ELEC)=-33369.547 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=65.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-26139.785 grad(E)=2.597 E(BOND)=796.185 E(ANGL)=400.155 | | E(DIHE)=4109.211 E(IMPR)=92.734 E(VDW )=1779.391 E(ELEC)=-33386.996 | | E(HARM)=0.000 E(CDIH)=4.073 E(NCS )=0.000 E(NOE )=65.461 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-26140.369 grad(E)=2.143 E(BOND)=794.774 E(ANGL)=399.669 | | E(DIHE)=4109.170 E(IMPR)=91.089 E(VDW )=1779.634 E(ELEC)=-33384.219 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=65.435 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-26154.060 grad(E)=1.539 E(BOND)=795.449 E(ANGL)=397.569 | | E(DIHE)=4109.144 E(IMPR)=89.282 E(VDW )=1778.259 E(ELEC)=-33393.279 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=65.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-26155.015 grad(E)=1.931 E(BOND)=797.041 E(ANGL)=397.481 | | E(DIHE)=4109.193 E(IMPR)=90.165 E(VDW )=1777.906 E(ELEC)=-33396.380 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=65.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-26158.961 grad(E)=3.281 E(BOND)=800.119 E(ANGL)=396.406 | | E(DIHE)=4108.861 E(IMPR)=93.972 E(VDW )=1776.669 E(ELEC)=-33404.722 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=65.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-26162.142 grad(E)=1.809 E(BOND)=798.145 E(ANGL)=396.372 | | E(DIHE)=4108.978 E(IMPR)=89.015 E(VDW )=1777.079 E(ELEC)=-33401.384 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=65.625 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-26171.152 grad(E)=1.297 E(BOND)=797.236 E(ANGL)=394.989 | | E(DIHE)=4108.649 E(IMPR)=87.394 E(VDW )=1776.193 E(ELEC)=-33405.291 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=65.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-26173.320 grad(E)=1.829 E(BOND)=797.897 E(ANGL)=394.771 | | E(DIHE)=4108.472 E(IMPR)=88.505 E(VDW )=1775.648 E(ELEC)=-33408.360 | | E(HARM)=0.000 E(CDIH)=4.027 E(NCS )=0.000 E(NOE )=65.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-26185.901 grad(E)=1.692 E(BOND)=795.436 E(ANGL)=393.692 | | E(DIHE)=4108.661 E(IMPR)=87.168 E(VDW )=1774.928 E(ELEC)=-33415.742 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=65.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-26186.102 grad(E)=1.917 E(BOND)=795.520 E(ANGL)=393.843 | | E(DIHE)=4108.719 E(IMPR)=87.731 E(VDW )=1774.887 E(ELEC)=-33416.799 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=65.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-26192.424 grad(E)=2.954 E(BOND)=793.442 E(ANGL)=394.298 | | E(DIHE)=4108.138 E(IMPR)=91.495 E(VDW )=1775.105 E(ELEC)=-33425.205 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=66.364 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-26194.592 grad(E)=1.854 E(BOND)=793.239 E(ANGL)=393.656 | | E(DIHE)=4108.312 E(IMPR)=87.507 E(VDW )=1774.914 E(ELEC)=-33422.386 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=66.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-26201.348 grad(E)=1.794 E(BOND)=791.855 E(ANGL)=393.505 | | E(DIHE)=4107.584 E(IMPR)=87.387 E(VDW )=1775.556 E(ELEC)=-33427.605 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=66.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-26201.502 grad(E)=1.542 E(BOND)=791.778 E(ANGL)=393.391 | | E(DIHE)=4107.665 E(IMPR)=86.808 E(VDW )=1775.448 E(ELEC)=-33426.927 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=66.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-26206.429 grad(E)=1.449 E(BOND)=790.738 E(ANGL)=392.714 | | E(DIHE)=4107.316 E(IMPR)=86.415 E(VDW )=1776.026 E(ELEC)=-33430.172 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=66.821 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-26206.433 grad(E)=1.495 E(BOND)=790.732 E(ANGL)=392.708 | | E(DIHE)=4107.306 E(IMPR)=86.507 E(VDW )=1776.047 E(ELEC)=-33430.276 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=66.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-26212.599 grad(E)=1.101 E(BOND)=789.543 E(ANGL)=391.763 | | E(DIHE)=4107.003 E(IMPR)=85.305 E(VDW )=1776.929 E(ELEC)=-33434.024 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=67.131 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-26213.353 grad(E)=1.470 E(BOND)=789.520 E(ANGL)=391.676 | | E(DIHE)=4106.890 E(IMPR)=85.931 E(VDW )=1777.424 E(ELEC)=-33435.866 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=67.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-26222.011 grad(E)=1.112 E(BOND)=789.107 E(ANGL)=390.594 | | E(DIHE)=4106.357 E(IMPR)=84.951 E(VDW )=1779.483 E(ELEC)=-33444.134 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=67.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-26222.830 grad(E)=1.450 E(BOND)=789.770 E(ANGL)=390.766 | | E(DIHE)=4106.183 E(IMPR)=85.664 E(VDW )=1780.449 E(ELEC)=-33447.564 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=67.876 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0004 ----------------------- | Etotal =-26227.520 grad(E)=2.633 E(BOND)=791.945 E(ANGL)=390.455 | | E(DIHE)=4106.237 E(IMPR)=89.361 E(VDW )=1784.225 E(ELEC)=-33461.997 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=68.486 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-26229.015 grad(E)=1.700 E(BOND)=790.583 E(ANGL)=390.169 | | E(DIHE)=4106.193 E(IMPR)=86.286 E(VDW )=1782.898 E(ELEC)=-33457.251 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=68.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-26235.210 grad(E)=1.344 E(BOND)=792.672 E(ANGL)=389.962 | | E(DIHE)=4106.232 E(IMPR)=85.206 E(VDW )=1785.614 E(ELEC)=-33467.160 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=68.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-26235.210 grad(E)=1.347 E(BOND)=792.679 E(ANGL)=389.963 | | E(DIHE)=4106.232 E(IMPR)=85.211 E(VDW )=1785.619 E(ELEC)=-33467.179 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=68.654 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-26240.393 grad(E)=1.041 E(BOND)=793.100 E(ANGL)=388.959 | | E(DIHE)=4106.097 E(IMPR)=84.413 E(VDW )=1787.378 E(ELEC)=-33472.714 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=68.776 | | 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= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-26241.029 grad(E)=1.405 E(BOND)=793.825 E(ANGL)=388.773 | | E(DIHE)=4106.074 E(IMPR)=84.985 E(VDW )=1788.301 E(ELEC)=-33475.440 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=68.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-26245.484 grad(E)=1.685 E(BOND)=795.504 E(ANGL)=387.869 | | E(DIHE)=4106.018 E(IMPR)=85.187 E(VDW )=1790.789 E(ELEC)=-33483.514 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=68.890 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-26245.742 grad(E)=1.339 E(BOND)=794.946 E(ANGL)=387.906 | | E(DIHE)=4106.024 E(IMPR)=84.463 E(VDW )=1790.290 E(ELEC)=-33481.987 | | E(HARM)=0.000 E(CDIH)=3.739 E(NCS )=0.000 E(NOE )=68.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-26250.406 grad(E)=1.160 E(BOND)=795.975 E(ANGL)=387.368 | | E(DIHE)=4105.757 E(IMPR)=84.000 E(VDW )=1792.053 E(ELEC)=-33488.150 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=68.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-26250.445 grad(E)=1.269 E(BOND)=796.184 E(ANGL)=387.378 | | E(DIHE)=4105.738 E(IMPR)=84.189 E(VDW )=1792.241 E(ELEC)=-33488.767 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=68.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-26253.904 grad(E)=1.672 E(BOND)=796.776 E(ANGL)=387.473 | | E(DIHE)=4105.419 E(IMPR)=84.882 E(VDW )=1793.910 E(ELEC)=-33494.841 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=68.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-26254.025 grad(E)=1.399 E(BOND)=796.573 E(ANGL)=387.384 | | E(DIHE)=4105.464 E(IMPR)=84.327 E(VDW )=1793.638 E(ELEC)=-33493.901 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=68.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-26258.490 grad(E)=0.970 E(BOND)=796.353 E(ANGL)=387.603 | | E(DIHE)=4105.354 E(IMPR)=83.516 E(VDW )=1794.945 E(ELEC)=-33498.657 | | E(HARM)=0.000 E(CDIH)=3.674 E(NCS )=0.000 E(NOE )=68.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-26258.781 grad(E)=1.203 E(BOND)=796.553 E(ANGL)=387.856 | | E(DIHE)=4105.340 E(IMPR)=83.903 E(VDW )=1795.408 E(ELEC)=-33500.215 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=68.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-26263.518 grad(E)=0.823 E(BOND)=794.873 E(ANGL)=387.381 | | E(DIHE)=4105.223 E(IMPR)=83.320 E(VDW )=1796.838 E(ELEC)=-33503.518 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=68.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-26264.168 grad(E)=1.084 E(BOND)=794.597 E(ANGL)=387.519 | | E(DIHE)=4105.203 E(IMPR)=83.721 E(VDW )=1797.665 E(ELEC)=-33505.270 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=68.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-26266.425 grad(E)=1.774 E(BOND)=792.617 E(ANGL)=386.889 | | E(DIHE)=4105.184 E(IMPR)=85.365 E(VDW )=1799.855 E(ELEC)=-33508.547 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=68.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-26267.133 grad(E)=1.135 E(BOND)=792.956 E(ANGL)=386.900 | | E(DIHE)=4105.181 E(IMPR)=83.934 E(VDW )=1799.107 E(ELEC)=-33507.474 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=68.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-26270.138 grad(E)=0.943 E(BOND)=792.340 E(ANGL)=386.313 | | E(DIHE)=4105.313 E(IMPR)=83.751 E(VDW )=1800.721 E(ELEC)=-33510.736 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=68.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-26270.138 grad(E)=0.956 E(BOND)=792.343 E(ANGL)=386.312 | | E(DIHE)=4105.316 E(IMPR)=83.770 E(VDW )=1800.744 E(ELEC)=-33510.780 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=68.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-26272.871 grad(E)=0.821 E(BOND)=792.603 E(ANGL)=385.837 | | E(DIHE)=4105.586 E(IMPR)=83.440 E(VDW )=1802.064 E(ELEC)=-33514.558 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=68.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-26273.088 grad(E)=1.069 E(BOND)=792.883 E(ANGL)=385.784 | | E(DIHE)=4105.697 E(IMPR)=83.777 E(VDW )=1802.575 E(ELEC)=-33515.966 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=68.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-26276.203 grad(E)=0.975 E(BOND)=793.843 E(ANGL)=385.706 | | E(DIHE)=4105.858 E(IMPR)=83.045 E(VDW )=1804.449 E(ELEC)=-33521.286 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=68.446 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-26276.213 grad(E)=1.031 E(BOND)=793.938 E(ANGL)=385.730 | | E(DIHE)=4105.869 E(IMPR)=83.099 E(VDW )=1804.564 E(ELEC)=-33521.599 | | E(HARM)=0.000 E(CDIH)=3.742 E(NCS )=0.000 E(NOE )=68.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-26279.568 grad(E)=0.861 E(BOND)=794.140 E(ANGL)=385.485 | | E(DIHE)=4105.495 E(IMPR)=82.966 E(VDW )=1806.723 E(ELEC)=-33526.453 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=68.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-26279.667 grad(E)=1.013 E(BOND)=794.330 E(ANGL)=385.532 | | E(DIHE)=4105.430 E(IMPR)=83.244 E(VDW )=1807.181 E(ELEC)=-33527.442 | | E(HARM)=0.000 E(CDIH)=3.672 E(NCS )=0.000 E(NOE )=68.386 | | 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= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-26281.743 grad(E)=1.515 E(BOND)=794.511 E(ANGL)=385.076 | | E(DIHE)=4105.489 E(IMPR)=84.376 E(VDW )=1810.141 E(ELEC)=-33533.194 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=68.304 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-26282.098 grad(E)=1.060 E(BOND)=794.268 E(ANGL)=385.080 | | E(DIHE)=4105.465 E(IMPR)=83.488 E(VDW )=1809.301 E(ELEC)=-33531.605 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=68.324 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-26284.348 grad(E)=0.993 E(BOND)=794.662 E(ANGL)=384.848 | | E(DIHE)=4105.696 E(IMPR)=83.272 E(VDW )=1811.743 E(ELEC)=-33536.398 | | E(HARM)=0.000 E(CDIH)=3.566 E(NCS )=0.000 E(NOE )=68.263 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-26284.361 grad(E)=0.921 E(BOND)=794.601 E(ANGL)=384.844 | | E(DIHE)=4105.678 E(IMPR)=83.179 E(VDW )=1811.570 E(ELEC)=-33536.065 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=68.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-26286.728 grad(E)=0.728 E(BOND)=795.159 E(ANGL)=384.789 | | E(DIHE)=4105.598 E(IMPR)=82.907 E(VDW )=1813.350 E(ELEC)=-33540.407 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=68.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-26287.158 grad(E)=1.037 E(BOND)=795.814 E(ANGL)=384.942 | | E(DIHE)=4105.559 E(IMPR)=83.282 E(VDW )=1814.531 E(ELEC)=-33543.206 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=68.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-26289.136 grad(E)=1.251 E(BOND)=797.395 E(ANGL)=385.072 | | E(DIHE)=4105.307 E(IMPR)=84.199 E(VDW )=1817.727 E(ELEC)=-33550.764 | | E(HARM)=0.000 E(CDIH)=3.761 E(NCS )=0.000 E(NOE )=68.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-26289.322 grad(E)=0.939 E(BOND)=796.932 E(ANGL)=384.972 | | E(DIHE)=4105.360 E(IMPR)=83.556 E(VDW )=1816.987 E(ELEC)=-33549.052 | | E(HARM)=0.000 E(CDIH)=3.744 E(NCS )=0.000 E(NOE )=68.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-26291.710 grad(E)=0.669 E(BOND)=797.183 E(ANGL)=384.426 | | E(DIHE)=4105.333 E(IMPR)=83.584 E(VDW )=1819.201 E(ELEC)=-33553.219 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=68.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-26292.044 grad(E)=0.893 E(BOND)=797.602 E(ANGL)=384.299 | | E(DIHE)=4105.332 E(IMPR)=84.040 E(VDW )=1820.421 E(ELEC)=-33555.458 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=68.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-26293.751 grad(E)=1.203 E(BOND)=797.280 E(ANGL)=383.494 | | E(DIHE)=4105.494 E(IMPR)=84.448 E(VDW )=1823.684 E(ELEC)=-33559.773 | | E(HARM)=0.000 E(CDIH)=3.587 E(NCS )=0.000 E(NOE )=68.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-26293.934 grad(E)=0.893 E(BOND)=797.255 E(ANGL)=383.616 | | E(DIHE)=4105.452 E(IMPR)=83.955 E(VDW )=1822.897 E(ELEC)=-33558.751 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=68.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-26296.330 grad(E)=0.629 E(BOND)=796.429 E(ANGL)=383.137 | | E(DIHE)=4105.317 E(IMPR)=83.721 E(VDW )=1825.344 E(ELEC)=-33561.980 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=68.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-26296.539 grad(E)=0.799 E(BOND)=796.318 E(ANGL)=383.089 | | E(DIHE)=4105.275 E(IMPR)=83.965 E(VDW )=1826.332 E(ELEC)=-33563.249 | | E(HARM)=0.000 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=68.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-26298.846 grad(E)=0.707 E(BOND)=795.936 E(ANGL)=383.222 | | E(DIHE)=4105.148 E(IMPR)=83.610 E(VDW )=1829.371 E(ELEC)=-33567.940 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=68.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-26298.869 grad(E)=0.780 E(BOND)=795.961 E(ANGL)=383.278 | | E(DIHE)=4105.141 E(IMPR)=83.677 E(VDW )=1829.717 E(ELEC)=-33568.463 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=68.150 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-26300.260 grad(E)=1.207 E(BOND)=796.101 E(ANGL)=383.874 | | E(DIHE)=4105.015 E(IMPR)=84.116 E(VDW )=1832.897 E(ELEC)=-33574.085 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=68.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-26300.489 grad(E)=0.851 E(BOND)=795.938 E(ANGL)=383.626 | | E(DIHE)=4105.043 E(IMPR)=83.625 E(VDW )=1832.016 E(ELEC)=-33572.551 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=68.172 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-26302.101 grad(E)=0.775 E(BOND)=796.097 E(ANGL)=383.906 | | E(DIHE)=4104.922 E(IMPR)=83.521 E(VDW )=1834.267 E(ELEC)=-33576.640 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=68.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-26302.101 grad(E)=0.772 E(BOND)=796.095 E(ANGL)=383.904 | | E(DIHE)=4104.922 E(IMPR)=83.517 E(VDW )=1834.257 E(ELEC)=-33576.622 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=68.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-26303.911 grad(E)=0.595 E(BOND)=795.945 E(ANGL)=383.654 | | E(DIHE)=4104.697 E(IMPR)=83.266 E(VDW )=1836.163 E(ELEC)=-33579.475 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=68.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-26304.168 grad(E)=0.815 E(BOND)=796.056 E(ANGL)=383.651 | | E(DIHE)=4104.590 E(IMPR)=83.484 E(VDW )=1837.222 E(ELEC)=-33581.025 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=68.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-26305.617 grad(E)=1.132 E(BOND)=796.408 E(ANGL)=383.649 | | E(DIHE)=4104.575 E(IMPR)=83.562 E(VDW )=1840.309 E(ELEC)=-33585.880 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=68.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-26305.759 grad(E)=0.850 E(BOND)=796.240 E(ANGL)=383.593 | | E(DIHE)=4104.575 E(IMPR)=83.230 E(VDW )=1839.588 E(ELEC)=-33584.764 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=68.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-26307.470 grad(E)=0.734 E(BOND)=796.959 E(ANGL)=383.809 | | E(DIHE)=4104.543 E(IMPR)=83.072 E(VDW )=1842.169 E(ELEC)=-33589.687 | | E(HARM)=0.000 E(CDIH)=3.603 E(NCS )=0.000 E(NOE )=68.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-26307.480 grad(E)=0.789 E(BOND)=797.047 E(ANGL)=383.847 | | E(DIHE)=4104.543 E(IMPR)=83.132 E(VDW )=1842.383 E(ELEC)=-33590.090 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=68.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-26308.743 grad(E)=0.915 E(BOND)=798.078 E(ANGL)=384.213 | | E(DIHE)=4104.393 E(IMPR)=83.252 E(VDW )=1845.046 E(ELEC)=-33595.356 | | E(HARM)=0.000 E(CDIH)=3.536 E(NCS )=0.000 E(NOE )=68.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-26308.772 grad(E)=0.790 E(BOND)=797.911 E(ANGL)=384.144 | | E(DIHE)=4104.411 E(IMPR)=83.102 E(VDW )=1844.694 E(ELEC)=-33594.668 | | E(HARM)=0.000 E(CDIH)=3.544 E(NCS )=0.000 E(NOE )=68.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-26310.420 grad(E)=0.522 E(BOND)=798.728 E(ANGL)=384.153 | | E(DIHE)=4104.351 E(IMPR)=82.543 E(VDW )=1847.033 E(ELEC)=-33598.935 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=68.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-26310.554 grad(E)=0.655 E(BOND)=799.178 E(ANGL)=384.240 | | E(DIHE)=4104.335 E(IMPR)=82.566 E(VDW )=1847.932 E(ELEC)=-33600.549 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=68.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-26312.266 grad(E)=0.502 E(BOND)=799.314 E(ANGL)=383.373 | | E(DIHE)=4104.318 E(IMPR)=82.443 E(VDW )=1850.266 E(ELEC)=-33603.806 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=68.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-26312.636 grad(E)=0.718 E(BOND)=799.707 E(ANGL)=382.935 | | E(DIHE)=4104.319 E(IMPR)=82.683 E(VDW )=1851.997 E(ELEC)=-33606.175 | | E(HARM)=0.000 E(CDIH)=3.763 E(NCS )=0.000 E(NOE )=68.134 | | 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= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-26314.265 grad(E)=0.999 E(BOND)=799.728 E(ANGL)=382.418 | | E(DIHE)=4104.119 E(IMPR)=83.341 E(VDW )=1856.170 E(ELEC)=-33611.807 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=68.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-26314.346 grad(E)=0.812 E(BOND)=799.642 E(ANGL)=382.458 | | E(DIHE)=4104.148 E(IMPR)=83.007 E(VDW )=1855.413 E(ELEC)=-33610.802 | | E(HARM)=0.000 E(CDIH)=3.685 E(NCS )=0.000 E(NOE )=68.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-26315.891 grad(E)=0.817 E(BOND)=799.585 E(ANGL)=382.704 | | E(DIHE)=4104.159 E(IMPR)=82.938 E(VDW )=1858.954 E(ELEC)=-33615.890 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=68.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-26315.906 grad(E)=0.742 E(BOND)=799.558 E(ANGL)=382.660 | | E(DIHE)=4104.157 E(IMPR)=82.854 E(VDW )=1858.639 E(ELEC)=-33615.443 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=68.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-26317.410 grad(E)=0.615 E(BOND)=799.244 E(ANGL)=382.790 | | E(DIHE)=4104.112 E(IMPR)=82.778 E(VDW )=1861.352 E(ELEC)=-33619.372 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=68.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-26317.444 grad(E)=0.710 E(BOND)=799.241 E(ANGL)=382.848 | | E(DIHE)=4104.108 E(IMPR)=82.893 E(VDW )=1861.836 E(ELEC)=-33620.063 | | E(HARM)=0.000 E(CDIH)=3.573 E(NCS )=0.000 E(NOE )=68.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-26318.592 grad(E)=0.835 E(BOND)=798.729 E(ANGL)=382.713 | | E(DIHE)=4104.161 E(IMPR)=82.865 E(VDW )=1864.844 E(ELEC)=-33623.700 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=68.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-26318.628 grad(E)=0.707 E(BOND)=798.762 E(ANGL)=382.707 | | E(DIHE)=4104.152 E(IMPR)=82.741 E(VDW )=1864.398 E(ELEC)=-33623.166 | | E(HARM)=0.000 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=68.134 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-26319.931 grad(E)=0.575 E(BOND)=798.162 E(ANGL)=382.323 | | E(DIHE)=4104.163 E(IMPR)=82.461 E(VDW )=1866.896 E(ELEC)=-33625.750 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=68.125 | | 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= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-26319.945 grad(E)=0.635 E(BOND)=798.125 E(ANGL)=382.300 | | E(DIHE)=4104.166 E(IMPR)=82.504 E(VDW )=1867.182 E(ELEC)=-33626.042 | | E(HARM)=0.000 E(CDIH)=3.695 E(NCS )=0.000 E(NOE )=68.124 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-26321.167 grad(E)=0.687 E(BOND)=797.664 E(ANGL)=382.080 | | E(DIHE)=4104.046 E(IMPR)=82.524 E(VDW )=1869.298 E(ELEC)=-33628.527 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=68.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-26321.197 grad(E)=0.802 E(BOND)=797.626 E(ANGL)=382.068 | | E(DIHE)=4104.027 E(IMPR)=82.637 E(VDW )=1869.686 E(ELEC)=-33628.976 | | E(HARM)=0.000 E(CDIH)=3.657 E(NCS )=0.000 E(NOE )=68.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-26322.289 grad(E)=0.718 E(BOND)=797.792 E(ANGL)=382.163 | | E(DIHE)=4103.890 E(IMPR)=82.598 E(VDW )=1872.180 E(ELEC)=-33632.588 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=68.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-26322.307 grad(E)=0.634 E(BOND)=797.745 E(ANGL)=382.134 | | E(DIHE)=4103.904 E(IMPR)=82.513 E(VDW )=1871.895 E(ELEC)=-33632.180 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=68.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-26323.359 grad(E)=0.464 E(BOND)=797.950 E(ANGL)=382.081 | | E(DIHE)=4103.878 E(IMPR)=82.470 E(VDW )=1873.274 E(ELEC)=-33634.682 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=68.002 | | 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= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-26323.716 grad(E)=0.669 E(BOND)=798.357 E(ANGL)=382.152 | | E(DIHE)=4103.871 E(IMPR)=82.759 E(VDW )=1874.688 E(ELEC)=-33637.211 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=67.973 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-26324.951 grad(E)=0.801 E(BOND)=799.055 E(ANGL)=382.104 | | E(DIHE)=4103.899 E(IMPR)=83.045 E(VDW )=1877.309 E(ELEC)=-33641.955 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=67.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-26324.970 grad(E)=0.709 E(BOND)=798.945 E(ANGL)=382.085 | | E(DIHE)=4103.895 E(IMPR)=82.923 E(VDW )=1877.018 E(ELEC)=-33641.435 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=67.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-26326.110 grad(E)=0.698 E(BOND)=799.534 E(ANGL)=381.844 | | E(DIHE)=4103.816 E(IMPR)=83.219 E(VDW )=1879.468 E(ELEC)=-33645.518 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=67.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-26326.120 grad(E)=0.640 E(BOND)=799.463 E(ANGL)=381.849 | | E(DIHE)=4103.821 E(IMPR)=83.133 E(VDW )=1879.262 E(ELEC)=-33645.179 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=67.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-26327.277 grad(E)=0.543 E(BOND)=799.682 E(ANGL)=381.415 | | E(DIHE)=4103.914 E(IMPR)=83.002 E(VDW )=1881.072 E(ELEC)=-33647.914 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=67.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-26327.322 grad(E)=0.655 E(BOND)=799.795 E(ANGL)=381.348 | | E(DIHE)=4103.940 E(IMPR)=83.095 E(VDW )=1881.515 E(ELEC)=-33648.573 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=67.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-26328.397 grad(E)=0.741 E(BOND)=800.405 E(ANGL)=381.085 | | E(DIHE)=4104.092 E(IMPR)=82.892 E(VDW )=1883.696 E(ELEC)=-33652.274 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=68.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-26328.409 grad(E)=0.667 E(BOND)=800.323 E(ANGL)=381.097 | | E(DIHE)=4104.077 E(IMPR)=82.836 E(VDW )=1883.483 E(ELEC)=-33651.917 | | E(HARM)=0.000 E(CDIH)=3.658 E(NCS )=0.000 E(NOE )=68.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-26329.736 grad(E)=0.514 E(BOND)=801.095 E(ANGL)=381.113 | | E(DIHE)=4104.010 E(IMPR)=82.785 E(VDW )=1885.462 E(ELEC)=-33656.037 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=68.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-26329.804 grad(E)=0.625 E(BOND)=801.402 E(ANGL)=381.177 | | E(DIHE)=4103.997 E(IMPR)=82.909 E(VDW )=1886.032 E(ELEC)=-33657.204 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=68.116 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-26330.663 grad(E)=0.990 E(BOND)=801.771 E(ANGL)=381.557 | | E(DIHE)=4103.805 E(IMPR)=83.432 E(VDW )=1888.260 E(ELEC)=-33661.311 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=68.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-26330.751 grad(E)=0.747 E(BOND)=801.637 E(ANGL)=381.438 | | E(DIHE)=4103.848 E(IMPR)=83.111 E(VDW )=1887.735 E(ELEC)=-33660.355 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=68.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-26331.890 grad(E)=0.494 E(BOND)=801.506 E(ANGL)=381.737 | | E(DIHE)=4103.665 E(IMPR)=82.842 E(VDW )=1889.503 E(ELEC)=-33662.901 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=68.168 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-26331.939 grad(E)=0.587 E(BOND)=801.534 E(ANGL)=381.853 | | E(DIHE)=4103.621 E(IMPR)=82.901 E(VDW )=1889.960 E(ELEC)=-33663.548 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=68.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-26332.853 grad(E)=0.495 E(BOND)=800.936 E(ANGL)=381.802 | | E(DIHE)=4103.499 E(IMPR)=82.856 E(VDW )=1891.346 E(ELEC)=-33665.086 | | E(HARM)=0.000 E(CDIH)=3.589 E(NCS )=0.000 E(NOE )=68.207 | | 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= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-26332.925 grad(E)=0.637 E(BOND)=800.772 E(ANGL)=381.819 | | E(DIHE)=4103.456 E(IMPR)=82.999 E(VDW )=1891.866 E(ELEC)=-33665.656 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=68.220 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-26333.820 grad(E)=0.614 E(BOND)=800.184 E(ANGL)=381.852 | | E(DIHE)=4103.346 E(IMPR)=83.199 E(VDW )=1893.841 E(ELEC)=-33668.194 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=68.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-26333.828 grad(E)=0.561 E(BOND)=800.216 E(ANGL)=381.838 | | E(DIHE)=4103.355 E(IMPR)=83.132 E(VDW )=1893.673 E(ELEC)=-33667.980 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=68.279 | | 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= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-26334.738 grad(E)=0.473 E(BOND)=800.112 E(ANGL)=381.984 | | E(DIHE)=4103.270 E(IMPR)=83.144 E(VDW )=1895.092 E(ELEC)=-33670.290 | | E(HARM)=0.000 E(CDIH)=3.626 E(NCS )=0.000 E(NOE )=68.324 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-26334.831 grad(E)=0.627 E(BOND)=800.142 E(ANGL)=382.097 | | E(DIHE)=4103.238 E(IMPR)=83.315 E(VDW )=1895.717 E(ELEC)=-33671.297 | | E(HARM)=0.000 E(CDIH)=3.612 E(NCS )=0.000 E(NOE )=68.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-26335.687 grad(E)=0.690 E(BOND)=800.377 E(ANGL)=382.430 | | E(DIHE)=4103.161 E(IMPR)=83.262 E(VDW )=1897.873 E(ELEC)=-33674.735 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=68.396 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-26335.706 grad(E)=0.597 E(BOND)=800.324 E(ANGL)=382.371 | | E(DIHE)=4103.170 E(IMPR)=83.186 E(VDW )=1897.597 E(ELEC)=-33674.299 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=68.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-26336.726 grad(E)=0.418 E(BOND)=800.424 E(ANGL)=382.324 | | E(DIHE)=4103.101 E(IMPR)=83.123 E(VDW )=1899.245 E(ELEC)=-33676.921 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=68.417 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-26336.850 grad(E)=0.535 E(BOND)=800.586 E(ANGL)=382.367 | | E(DIHE)=4103.074 E(IMPR)=83.264 E(VDW )=1900.060 E(ELEC)=-33678.201 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=68.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-26337.910 grad(E)=0.478 E(BOND)=800.488 E(ANGL)=381.850 | | E(DIHE)=4103.022 E(IMPR)=83.137 E(VDW )=1902.152 E(ELEC)=-33680.588 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=68.452 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-26337.934 grad(E)=0.549 E(BOND)=800.519 E(ANGL)=381.791 | | E(DIHE)=4103.018 E(IMPR)=83.184 E(VDW )=1902.515 E(ELEC)=-33680.996 | | E(HARM)=0.000 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=68.456 | | 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= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-26338.732 grad(E)=0.825 E(BOND)=800.931 E(ANGL)=381.654 | | E(DIHE)=4102.994 E(IMPR)=83.442 E(VDW )=1904.881 E(ELEC)=-33684.589 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=68.466 | | 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= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-26338.791 grad(E)=0.645 E(BOND)=800.796 E(ANGL)=381.653 | | E(DIHE)=4102.997 E(IMPR)=83.251 E(VDW )=1904.384 E(ELEC)=-33683.842 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=68.463 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-26339.579 grad(E)=0.591 E(BOND)=801.536 E(ANGL)=381.855 | | E(DIHE)=4102.929 E(IMPR)=83.363 E(VDW )=1906.240 E(ELEC)=-33687.424 | | E(HARM)=0.000 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=68.462 | | 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= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-26339.585 grad(E)=0.547 E(BOND)=801.467 E(ANGL)=381.831 | | E(DIHE)=4102.934 E(IMPR)=83.315 E(VDW )=1906.099 E(ELEC)=-33687.155 | | E(HARM)=0.000 E(CDIH)=3.463 E(NCS )=0.000 E(NOE )=68.462 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-26340.324 grad(E)=0.457 E(BOND)=801.920 E(ANGL)=382.040 | | E(DIHE)=4102.792 E(IMPR)=83.257 E(VDW )=1907.378 E(ELEC)=-33689.652 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=68.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-26340.388 grad(E)=0.593 E(BOND)=802.153 E(ANGL)=382.153 | | E(DIHE)=4102.739 E(IMPR)=83.365 E(VDW )=1907.886 E(ELEC)=-33690.635 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=68.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-26341.143 grad(E)=0.577 E(BOND)=802.573 E(ANGL)=382.389 | | E(DIHE)=4102.592 E(IMPR)=83.283 E(VDW )=1909.619 E(ELEC)=-33693.555 | | E(HARM)=0.000 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=68.378 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-26341.146 grad(E)=0.544 E(BOND)=802.540 E(ANGL)=382.371 | | E(DIHE)=4102.599 E(IMPR)=83.259 E(VDW )=1909.521 E(ELEC)=-33693.392 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=68.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-26341.967 grad(E)=0.448 E(BOND)=802.345 E(ANGL)=382.267 | | E(DIHE)=4102.552 E(IMPR)=83.269 E(VDW )=1910.769 E(ELEC)=-33695.022 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=68.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-26342.060 grad(E)=0.596 E(BOND)=802.330 E(ANGL)=382.270 | | E(DIHE)=4102.535 E(IMPR)=83.420 E(VDW )=1911.364 E(ELEC)=-33695.788 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=68.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-26342.665 grad(E)=0.725 E(BOND)=802.044 E(ANGL)=382.351 | | E(DIHE)=4102.535 E(IMPR)=83.602 E(VDW )=1913.109 E(ELEC)=-33697.920 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=68.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-26342.743 grad(E)=0.527 E(BOND)=802.078 E(ANGL)=382.304 | | E(DIHE)=4102.534 E(IMPR)=83.397 E(VDW )=1912.664 E(ELEC)=-33697.382 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=68.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-26343.498 grad(E)=0.365 E(BOND)=801.862 E(ANGL)=382.480 | | E(DIHE)=4102.586 E(IMPR)=83.129 E(VDW )=1913.586 E(ELEC)=-33698.718 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=68.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-26343.652 grad(E)=0.483 E(BOND)=801.829 E(ANGL)=382.671 | | E(DIHE)=4102.631 E(IMPR)=83.103 E(VDW )=1914.238 E(ELEC)=-33699.646 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=68.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-26344.476 grad(E)=0.443 E(BOND)=801.749 E(ANGL)=383.072 | | E(DIHE)=4102.591 E(IMPR)=82.967 E(VDW )=1915.386 E(ELEC)=-33701.770 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=68.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-26344.483 grad(E)=0.483 E(BOND)=801.763 E(ANGL)=383.126 | | E(DIHE)=4102.589 E(IMPR)=82.989 E(VDW )=1915.506 E(ELEC)=-33701.987 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=68.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-26345.103 grad(E)=0.691 E(BOND)=801.456 E(ANGL)=382.822 | | E(DIHE)=4102.549 E(IMPR)=83.564 E(VDW )=1916.811 E(ELEC)=-33703.851 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=68.017 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-26345.143 grad(E)=0.552 E(BOND)=801.478 E(ANGL)=382.860 | | E(DIHE)=4102.556 E(IMPR)=83.356 E(VDW )=1916.551 E(ELEC)=-33703.484 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=68.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-26345.760 grad(E)=0.527 E(BOND)=801.186 E(ANGL)=382.332 | | E(DIHE)=4102.592 E(IMPR)=83.543 E(VDW )=1917.604 E(ELEC)=-33704.573 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=68.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-26345.762 grad(E)=0.496 E(BOND)=801.196 E(ANGL)=382.359 | | E(DIHE)=4102.589 E(IMPR)=83.506 E(VDW )=1917.539 E(ELEC)=-33704.507 | | E(HARM)=0.000 E(CDIH)=3.519 E(NCS )=0.000 E(NOE )=68.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-26346.388 grad(E)=0.449 E(BOND)=801.038 E(ANGL)=381.999 | | E(DIHE)=4102.663 E(IMPR)=83.469 E(VDW )=1918.270 E(ELEC)=-33705.416 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=68.080 | | 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= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-26346.430 grad(E)=0.569 E(BOND)=801.025 E(ANGL)=381.902 | | E(DIHE)=4102.689 E(IMPR)=83.555 E(VDW )=1918.517 E(ELEC)=-33705.718 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=68.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-26347.073 grad(E)=0.497 E(BOND)=801.338 E(ANGL)=381.717 | | E(DIHE)=4102.715 E(IMPR)=83.583 E(VDW )=1919.490 E(ELEC)=-33707.594 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=68.169 | | 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= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-26347.074 grad(E)=0.479 E(BOND)=801.321 E(ANGL)=381.721 | | E(DIHE)=4102.714 E(IMPR)=83.567 E(VDW )=1919.453 E(ELEC)=-33707.525 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=68.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-26347.667 grad(E)=0.410 E(BOND)=801.737 E(ANGL)=381.745 | | E(DIHE)=4102.657 E(IMPR)=83.490 E(VDW )=1920.198 E(ELEC)=-33709.209 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=68.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-26347.741 grad(E)=0.550 E(BOND)=802.001 E(ANGL)=381.790 | | E(DIHE)=4102.631 E(IMPR)=83.571 E(VDW )=1920.572 E(ELEC)=-33710.046 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=68.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-26348.366 grad(E)=0.508 E(BOND)=802.621 E(ANGL)=381.837 | | E(DIHE)=4102.631 E(IMPR)=83.344 E(VDW )=1921.666 E(ELEC)=-33712.237 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=68.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-26348.368 grad(E)=0.477 E(BOND)=802.575 E(ANGL)=381.829 | | E(DIHE)=4102.631 E(IMPR)=83.333 E(VDW )=1921.600 E(ELEC)=-33712.107 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=68.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-26348.986 grad(E)=0.349 E(BOND)=802.744 E(ANGL)=381.650 | | E(DIHE)=4102.645 E(IMPR)=83.239 E(VDW )=1922.298 E(ELEC)=-33713.341 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=68.272 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-26349.118 grad(E)=0.462 E(BOND)=802.961 E(ANGL)=381.583 | | E(DIHE)=4102.663 E(IMPR)=83.307 E(VDW )=1922.809 E(ELEC)=-33714.229 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=68.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-26349.680 grad(E)=0.582 E(BOND)=803.091 E(ANGL)=381.294 | | E(DIHE)=4102.692 E(IMPR)=83.289 E(VDW )=1923.901 E(ELEC)=-33715.748 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=68.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-26349.703 grad(E)=0.485 E(BOND)=803.041 E(ANGL)=381.324 | | E(DIHE)=4102.685 E(IMPR)=83.228 E(VDW )=1923.717 E(ELEC)=-33715.497 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=68.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-26350.299 grad(E)=0.476 E(BOND)=803.015 E(ANGL)=381.193 | | E(DIHE)=4102.682 E(IMPR)=83.164 E(VDW )=1924.486 E(ELEC)=-33716.608 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=68.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-26350.299 grad(E)=0.484 E(BOND)=803.017 E(ANGL)=381.192 | | E(DIHE)=4102.682 E(IMPR)=83.169 E(VDW )=1924.500 E(ELEC)=-33716.627 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=68.193 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-26350.880 grad(E)=0.437 E(BOND)=803.029 E(ANGL)=381.343 | | E(DIHE)=4102.592 E(IMPR)=83.294 E(VDW )=1925.168 E(ELEC)=-33718.026 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=68.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-26350.882 grad(E)=0.464 E(BOND)=803.040 E(ANGL)=381.360 | | E(DIHE)=4102.586 E(IMPR)=83.324 E(VDW )=1925.216 E(ELEC)=-33718.124 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=68.134 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-26351.375 grad(E)=0.516 E(BOND)=802.844 E(ANGL)=381.496 | | E(DIHE)=4102.493 E(IMPR)=83.552 E(VDW )=1925.846 E(ELEC)=-33719.260 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=68.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-26351.379 grad(E)=0.472 E(BOND)=802.851 E(ANGL)=381.478 | | E(DIHE)=4102.501 E(IMPR)=83.501 E(VDW )=1925.789 E(ELEC)=-33719.159 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=68.075 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-26351.953 grad(E)=0.380 E(BOND)=802.431 E(ANGL)=381.488 | | E(DIHE)=4102.489 E(IMPR)=83.300 E(VDW )=1926.305 E(ELEC)=-33719.571 | | E(HARM)=0.000 E(CDIH)=3.601 E(NCS )=0.000 E(NOE )=68.004 | | 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= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-26351.966 grad(E)=0.438 E(BOND)=802.380 E(ANGL)=381.504 | | E(DIHE)=4102.489 E(IMPR)=83.309 E(VDW )=1926.400 E(ELEC)=-33719.644 | | E(HARM)=0.000 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=67.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-26352.415 grad(E)=0.542 E(BOND)=801.927 E(ANGL)=381.349 | | E(DIHE)=4102.488 E(IMPR)=83.243 E(VDW )=1926.807 E(ELEC)=-33719.791 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=67.925 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-26352.416 grad(E)=0.512 E(BOND)=801.948 E(ANGL)=381.354 | | E(DIHE)=4102.488 E(IMPR)=83.230 E(VDW )=1926.783 E(ELEC)=-33719.783 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=67.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-26352.898 grad(E)=0.378 E(BOND)=801.695 E(ANGL)=381.215 | | E(DIHE)=4102.450 E(IMPR)=83.119 E(VDW )=1927.181 E(ELEC)=-33720.079 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=67.866 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-26352.900 grad(E)=0.402 E(BOND)=801.684 E(ANGL)=381.209 | | E(DIHE)=4102.448 E(IMPR)=83.131 E(VDW )=1927.212 E(ELEC)=-33720.101 | | E(HARM)=0.000 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=67.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-26353.352 grad(E)=0.302 E(BOND)=801.694 E(ANGL)=381.212 | | E(DIHE)=4102.398 E(IMPR)=83.093 E(VDW )=1927.464 E(ELEC)=-33720.667 | | E(HARM)=0.000 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=67.820 | | 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= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-26353.548 grad(E)=0.421 E(BOND)=801.825 E(ANGL)=381.287 | | E(DIHE)=4102.341 E(IMPR)=83.192 E(VDW )=1927.781 E(ELEC)=-33721.356 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=67.770 | | 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= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-26353.865 grad(E)=0.694 E(BOND)=802.257 E(ANGL)=381.536 | | E(DIHE)=4102.320 E(IMPR)=83.377 E(VDW )=1928.366 E(ELEC)=-33723.014 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=67.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-26353.977 grad(E)=0.448 E(BOND)=802.068 E(ANGL)=381.426 | | E(DIHE)=4102.325 E(IMPR)=83.172 E(VDW )=1928.165 E(ELEC)=-33722.455 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=67.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-26354.478 grad(E)=0.361 E(BOND)=802.289 E(ANGL)=381.432 | | E(DIHE)=4102.343 E(IMPR)=83.135 E(VDW )=1928.443 E(ELEC)=-33723.433 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=67.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-26354.493 grad(E)=0.418 E(BOND)=802.358 E(ANGL)=381.446 | | E(DIHE)=4102.348 E(IMPR)=83.174 E(VDW )=1928.502 E(ELEC)=-33723.631 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=67.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-26354.966 grad(E)=0.426 E(BOND)=802.507 E(ANGL)=381.327 | | E(DIHE)=4102.415 E(IMPR)=83.029 E(VDW )=1928.800 E(ELEC)=-33724.369 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=67.700 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-26354.968 grad(E)=0.451 E(BOND)=802.523 E(ANGL)=381.323 | | E(DIHE)=4102.420 E(IMPR)=83.036 E(VDW )=1928.820 E(ELEC)=-33724.418 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=67.700 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-26355.393 grad(E)=0.453 E(BOND)=802.795 E(ANGL)=381.186 | | E(DIHE)=4102.423 E(IMPR)=83.074 E(VDW )=1929.106 E(ELEC)=-33725.289 | | E(HARM)=0.000 E(CDIH)=3.638 E(NCS )=0.000 E(NOE )=67.674 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-26355.398 grad(E)=0.410 E(BOND)=802.759 E(ANGL)=381.193 | | E(DIHE)=4102.422 E(IMPR)=83.042 E(VDW )=1929.077 E(ELEC)=-33725.205 | | E(HARM)=0.000 E(CDIH)=3.637 E(NCS )=0.000 E(NOE )=67.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-26355.840 grad(E)=0.316 E(BOND)=803.048 E(ANGL)=381.310 | | E(DIHE)=4102.432 E(IMPR)=82.944 E(VDW )=1929.213 E(ELEC)=-33726.045 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=67.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-26355.880 grad(E)=0.397 E(BOND)=803.204 E(ANGL)=381.381 | | E(DIHE)=4102.438 E(IMPR)=82.973 E(VDW )=1929.270 E(ELEC)=-33726.383 | | E(HARM)=0.000 E(CDIH)=3.609 E(NCS )=0.000 E(NOE )=67.628 | | 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= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-26356.239 grad(E)=0.573 E(BOND)=803.544 E(ANGL)=381.617 | | E(DIHE)=4102.547 E(IMPR)=82.815 E(VDW )=1929.411 E(ELEC)=-33727.328 | | E(HARM)=0.000 E(CDIH)=3.570 E(NCS )=0.000 E(NOE )=67.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-26356.258 grad(E)=0.465 E(BOND)=803.462 E(ANGL)=381.562 | | E(DIHE)=4102.526 E(IMPR)=82.790 E(VDW )=1929.384 E(ELEC)=-33727.153 | | E(HARM)=0.000 E(CDIH)=3.577 E(NCS )=0.000 E(NOE )=67.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-26356.641 grad(E)=0.367 E(BOND)=803.619 E(ANGL)=381.668 | | E(DIHE)=4102.594 E(IMPR)=82.607 E(VDW )=1929.444 E(ELEC)=-33727.693 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=67.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-26356.641 grad(E)=0.371 E(BOND)=803.622 E(ANGL)=381.670 | | E(DIHE)=4102.595 E(IMPR)=82.607 E(VDW )=1929.445 E(ELEC)=-33727.700 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=67.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.018, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 22 THR HA set-j-atoms 22 THR HB R= 2.846 NOE= 0.00 (- 0.00/+ 2.56) Delta= -0.286 E(NOE)= 4.097 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.062 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.222 E(NOE)= 2.470 ========== spectrum 1 restraint 1453 ========== set-i-atoms 80 GLU HN set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 5.687 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.217 E(NOE)= 2.352 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.052 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.212 E(NOE)= 2.250 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 4 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 4 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 22 THR HA set-j-atoms 22 THR HB R= 2.846 NOE= 0.00 (- 0.00/+ 2.56) Delta= -0.286 E(NOE)= 4.097 ========== spectrum 1 restraint 190 ========== set-i-atoms 19 GLU HG1 19 GLU HG2 set-j-atoms 21 ALA HB1 21 ALA HB2 21 ALA HB3 R= 4.273 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.173 E(NOE)= 1.503 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.236 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.062 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.222 E(NOE)= 2.470 ========== spectrum 1 restraint 535 ========== set-i-atoms 46 LYS HB1 set-j-atoms 47 GLU HN R= 3.829 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.129 E(NOE)= 0.827 ========== spectrum 1 restraint 651 ========== set-i-atoms 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 81 ALA HN R= 5.622 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.142 E(NOE)= 1.003 ========== spectrum 1 restraint 658 ========== set-i-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 set-j-atoms 71 GLN HN R= 5.605 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.105 E(NOE)= 0.552 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.604 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.104 E(NOE)= 0.538 ========== spectrum 1 restraint 952 ========== set-i-atoms 35 CYS HB2 set-j-atoms 354 VAL HG11 354 VAL HG12 354 VAL HG13 R= 5.202 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.122 E(NOE)= 0.750 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.201 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.141 E(NOE)= 0.997 ========== spectrum 1 restraint 1024 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HD1 R= 4.416 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.357 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.137 E(NOE)= 0.938 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.650 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.150 E(NOE)= 1.127 ========== spectrum 1 restraint 1453 ========== set-i-atoms 80 GLU HN set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 5.687 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.217 E(NOE)= 2.352 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.337 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.447 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.107 E(NOE)= 0.570 ========== spectrum 1 restraint 1638 ========== set-i-atoms 18 TYR HE1 18 TYR HE2 set-j-atoms 362 LEU HG R= 5.125 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.175 E(NOE)= 1.533 ========== spectrum 1 restraint 1870 ========== set-i-atoms 310 ARG HD2 set-j-atoms 313 PHE HE1 313 PHE HE2 R= 5.662 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.162 E(NOE)= 1.312 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.052 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.212 E(NOE)= 2.250 ========== spectrum 1 restraint 2062 ========== set-i-atoms 330 GLN HA set-j-atoms 333 GLU HG1 R= 5.247 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.606 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.106 E(NOE)= 0.560 ========== spectrum 1 restraint 2176 ========== set-i-atoms 345 SER HA set-j-atoms 346 LYS HE2 R= 5.501 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.121 E(NOE)= 0.734 ========== spectrum 1 restraint 2179 ========== set-i-atoms 346 LYS HB1 set-j-atoms 347 GLU HN R= 3.817 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 2296 ========== set-i-atoms 359 LEU HD21 359 LEU HD22 359 LEU HD23 set-j-atoms 381 ALA HN R= 5.615 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.135 E(NOE)= 0.909 ========== spectrum 1 restraint 2300 ========== set-i-atoms 359 LEU HD11 359 LEU HD12 359 LEU HD13 set-j-atoms 371 GLN HN R= 5.603 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.103 E(NOE)= 0.535 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.607 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 2495 ========== set-i-atoms 373 GLN HG1 373 GLN HG2 set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 4.420 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.120 E(NOE)= 0.720 ========== spectrum 1 restraint 2552 ========== set-i-atoms 310 ARG HA set-j-atoms 338 TRP HE1 R= 5.604 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.104 E(NOE)= 0.545 ========== spectrum 1 restraint 2575 ========== set-i-atoms 54 VAL HG11 54 VAL HG12 54 VAL HG13 set-j-atoms 335 CYS HB2 R= 5.201 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.121 E(NOE)= 0.730 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.189 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.129 E(NOE)= 0.833 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.400 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.190 E(NOE)= 1.802 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.362 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.142 E(NOE)= 1.008 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.642 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.142 E(NOE)= 1.001 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.386 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.156 E(NOE)= 1.224 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.691 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.191 E(NOE)= 1.818 ========== spectrum 1 restraint 3227 ========== set-i-atoms 317 HIS HE1 set-j-atoms 319 GLU HB2 R= 5.109 NOE= 0.00 (- 0.00/+ 4.99) Delta= -0.119 E(NOE)= 0.704 ========== 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= 3.684 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.174 E(NOE)= 1.509 ========== spectrum 1 restraint 3401 ========== set-i-atoms 25 GLN HG1 25 GLN HG2 set-j-atoms 26 GLU HN R= 4.492 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.112 E(NOE)= 0.623 ========== spectrum 1 restraint 3822 ========== set-i-atoms 324 PRO HD1 set-j-atoms 325 GLN HE21 325 GLN HE22 R= 5.528 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.188 E(NOE)= 1.758 ========== spectrum 1 restraint 3904 ========== set-i-atoms 342 GLU HG1 342 GLU HG2 set-j-atoms 343 VAL HG11 343 VAL HG12 343 VAL HG13 343 VAL HG21 343 VAL HG22 343 VAL HG23 R= 3.809 NOE= 0.00 (- 0.00/+ 3.68) Delta= -0.129 E(NOE)= 0.833 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 40 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 40 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 40.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.182370E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.470 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.470074 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 11 N | 11 CA ) 1.407 1.458 -0.051 0.656 250.000 ( 25 CD | 25 NE2 ) 1.270 1.328 -0.058 0.853 250.000 ( 325 N | 325 CA ) 1.400 1.458 -0.058 0.828 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 3 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177914E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 3.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 CZ | 10 NH1 | 10 HH12) 125.004 119.999 5.005 0.382 50.000 ( 10 HH11| 10 NH1 | 10 HH12) 114.528 120.002 -5.473 0.456 50.000 ( 11 HN | 11 N | 11 CA ) 113.523 119.237 -5.713 0.497 50.000 ( 11 CB | 11 CG | 11 HG ) 100.711 109.249 -8.538 1.110 50.000 ( 22 N | 22 CA | 22 CB ) 104.089 111.488 -7.398 4.168 250.000 ( 22 CA | 22 CB | 22 HB ) 98.655 108.278 -9.622 1.410 50.000 ( 22 CA | 22 CB | 22 CG2 ) 115.930 110.488 5.442 2.255 250.000 ( 25 CB | 25 CG | 25 CD ) 118.096 112.594 5.501 2.305 250.000 ( 35 CB | 35 SG | 35 HG ) 102.328 107.977 -5.648 0.486 50.000 ( 36 CB | 36 CA | 36 C ) 115.400 110.109 5.290 2.132 250.000 ( 36 HH11| 36 NH1 | 36 HH12) 114.838 120.002 -5.164 0.406 50.000 ( 40 HH11| 40 NH1 | 40 HH12) 114.810 120.002 -5.192 0.411 50.000 ( 47 N | 47 CA | 47 HA ) 102.006 108.051 -6.045 0.557 50.000 ( 47 HA | 47 CA | 47 C ) 102.954 108.991 -6.037 0.555 50.000 ( 46 C | 47 N | 47 HN ) 113.849 119.249 -5.400 0.444 50.000 ( 49 CG | 49 SD | 49 CE ) 95.890 100.899 -5.008 1.910 250.000 ( 55 CA | 55 CB | 55 HB1 ) 103.367 109.283 -5.916 0.533 50.000 ( 62 CA | 62 CB | 62 HB2 ) 103.973 109.283 -5.310 0.429 50.000 ( 310 HD2 | 310 CD | 310 NE ) 115.884 108.903 6.981 0.742 50.000 ( 310 CZ | 310 NH2 | 310 HH21) 125.015 119.999 5.016 0.383 50.000 ( 310 HH21| 310 NH2 | 310 HH22) 112.399 120.002 -7.602 0.880 50.000 ( 311 HN | 311 N | 311 CA ) 112.591 119.237 -6.645 0.673 50.000 ( 311 CB | 311 CG | 311 HG ) 101.200 109.249 -8.049 0.987 50.000 ( 315 CB | 315 SG | 315 HG ) 102.943 107.977 -5.034 0.386 50.000 ( 332 HH11| 332 NH1 | 332 HH12) 114.871 120.002 -5.131 0.401 50.000 ( 347 N | 347 CA | 347 HA ) 102.559 108.051 -5.492 0.459 50.000 ( 347 HA | 347 CA | 347 C ) 103.538 108.991 -5.453 0.453 50.000 ( 349 CG | 349 SD | 349 CE ) 95.217 100.899 -5.681 2.458 250.000 ( 353 CB | 353 CA | 353 C ) 115.385 110.109 5.275 2.119 250.000 ( 355 CA | 355 CB | 355 HB1 ) 103.477 109.283 -5.807 0.514 50.000 ( 384 N | 384 CA | 384 HA ) 100.233 108.051 -7.818 0.931 50.000 ( 384 N | 384 CA | 384 CB ) 117.433 110.476 6.957 3.685 250.000 ( 389 HH21| 389 NH2 | 389 HH22) 114.831 120.002 -5.170 0.407 50.000 ( 390 HH11| 390 NH1 | 390 HH12) 114.166 120.002 -5.835 0.519 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 34 RMS deviation= 1.175 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.17518 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 34.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 17 CA | 17 C | 18 N | 18 CA ) 174.978 180.000 5.022 0.768 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) -174.462 180.000 -5.538 0.934 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) 174.891 180.000 5.109 0.795 100.000 0 ( 57 CA | 57 C | 58 N | 58 CA ) -173.926 180.000 -6.074 1.124 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.929 180.000 -5.071 0.783 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 174.338 180.000 5.662 0.976 100.000 0 ( 325 CA | 325 C | 326 N | 326 CA ) 174.871 180.000 5.129 0.801 100.000 0 ( 326 CA | 326 C | 327 N | 327 CA ) 174.418 180.000 5.582 0.949 100.000 0 ( 327 CA | 327 C | 328 N | 328 CA ) 174.714 180.000 5.286 0.851 100.000 0 ( 332 CA | 332 C | 333 N | 333 CA ) 174.801 180.000 5.199 0.823 100.000 0 ( 342 CA | 342 C | 343 N | 343 CA ) -173.928 180.000 -6.072 1.123 100.000 0 ( 346 CA | 346 C | 347 N | 347 CA ) -174.022 180.000 -5.978 1.089 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 174.579 180.000 5.421 0.895 100.000 0 ( 377 CA | 377 C | 378 N | 378 CA ) -173.316 180.000 -6.684 1.361 100.000 0 ( 390 CA | 390 C | 391 N | 391 CA ) 174.431 180.000 5.569 0.945 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.102 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.10183 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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 7453 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7453 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 356983 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6614.320 grad(E)=3.050 E(BOND)=73.616 E(ANGL)=323.638 | | E(DIHE)=820.519 E(IMPR)=82.607 E(VDW )=-833.749 E(ELEC)=-7152.072 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=67.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7453 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_9.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= 7453 current= 0 HEAP: maximum use= 2956309 current use= 822672 X-PLOR: total CPU time= 1563.4500 s X-PLOR: entry time at 16:24:06 21-Dec-05 X-PLOR: exit time at 16:50:10 21-Dec-05