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 16:20:43 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_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.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_3.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5045.36 COOR>REMARK E-NOE_restraints: 156.996 COOR>REMARK E-CDIH_restraints: 5.25091 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.779939E-02 COOR>REMARK RMS-CDIH_restraints: 0.571377 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 8 58 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 16:20:47 created by user: COOR>ATOM 1 HA1 GLY 1 2.572 -1.463 0.448 1.00 39.19 COOR>ATOM 2 HA2 GLY 1 2.973 -1.678 -1.250 1.00 39.19 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 19:28:14 $ X-PLOR>!$RCSfile: waterrefine3.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 53.194000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.837000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.214000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.526000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.705000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.818000 X-PLOR>evaluate ($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= 2971(MAXA= 36000) NBOND= 2991(MAXB= 36000) NTHETA= 5395(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3619(MAXA= 36000) NBOND= 3423(MAXB= 36000) NTHETA= 5611(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3079(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 5431(MAXT= 36000) NGRP= 236(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3727(MAXA= 36000) NBOND= 3495(MAXB= 36000) NTHETA= 5647(MAXT= 36000) NGRP= 452(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3115(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 5443(MAXT= 36000) NGRP= 248(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3763(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 5659(MAXT= 36000) NGRP= 464(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3115(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 5443(MAXT= 36000) NGRP= 248(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3763(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 5659(MAXT= 36000) NGRP= 464(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3178(MAXA= 36000) NBOND= 3129(MAXB= 36000) NTHETA= 5464(MAXT= 36000) NGRP= 269(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 5680(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3322(MAXA= 36000) NBOND= 3225(MAXB= 36000) NTHETA= 5512(MAXT= 36000) NGRP= 317(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3970(MAXA= 36000) NBOND= 3657(MAXB= 36000) NTHETA= 5728(MAXT= 36000) NGRP= 533(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3337(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 5517(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3985(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 5733(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3337(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 5517(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3985(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 5733(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3337(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 5517(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3985(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 5733(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3337(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 5517(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3985(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 5733(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3337(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 5517(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3985(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 5733(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3337(MAXA= 36000) NBOND= 3235(MAXB= 36000) NTHETA= 5517(MAXT= 36000) NGRP= 322(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3985(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 5733(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3373(MAXA= 36000) NBOND= 3259(MAXB= 36000) NTHETA= 5529(MAXT= 36000) NGRP= 334(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4021(MAXA= 36000) NBOND= 3691(MAXB= 36000) NTHETA= 5745(MAXT= 36000) NGRP= 550(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3484(MAXA= 36000) NBOND= 3333(MAXB= 36000) NTHETA= 5566(MAXT= 36000) NGRP= 371(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4132(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 5782(MAXT= 36000) NGRP= 587(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3490(MAXA= 36000) NBOND= 3337(MAXB= 36000) NTHETA= 5568(MAXT= 36000) NGRP= 373(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4138(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 5784(MAXT= 36000) NGRP= 589(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 3347(MAXB= 36000) NTHETA= 5573(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 5789(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3715(MAXA= 36000) NBOND= 3487(MAXB= 36000) NTHETA= 5643(MAXT= 36000) NGRP= 448(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4363(MAXA= 36000) NBOND= 3919(MAXB= 36000) NTHETA= 5859(MAXT= 36000) NGRP= 664(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3901(MAXA= 36000) NBOND= 3611(MAXB= 36000) NTHETA= 5705(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4549(MAXA= 36000) NBOND= 4043(MAXB= 36000) NTHETA= 5921(MAXT= 36000) NGRP= 726(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3985(MAXA= 36000) NBOND= 3667(MAXB= 36000) NTHETA= 5733(MAXT= 36000) NGRP= 538(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4633(MAXA= 36000) NBOND= 4099(MAXB= 36000) NTHETA= 5949(MAXT= 36000) NGRP= 754(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4198(MAXA= 36000) NBOND= 3809(MAXB= 36000) NTHETA= 5804(MAXT= 36000) NGRP= 609(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4846(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 6020(MAXT= 36000) NGRP= 825(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3883(MAXB= 36000) NTHETA= 5841(MAXT= 36000) NGRP= 646(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 4315(MAXB= 36000) NTHETA= 6057(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4396(MAXA= 36000) NBOND= 3941(MAXB= 36000) NTHETA= 5870(MAXT= 36000) NGRP= 675(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5044(MAXA= 36000) NBOND= 4373(MAXB= 36000) NTHETA= 6086(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4537(MAXA= 36000) NBOND= 4035(MAXB= 36000) NTHETA= 5917(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5185(MAXA= 36000) NBOND= 4467(MAXB= 36000) NTHETA= 6133(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4603(MAXA= 36000) NBOND= 4079(MAXB= 36000) NTHETA= 5939(MAXT= 36000) NGRP= 744(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5251(MAXA= 36000) NBOND= 4511(MAXB= 36000) NTHETA= 6155(MAXT= 36000) NGRP= 960(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4762(MAXA= 36000) NBOND= 4185(MAXB= 36000) NTHETA= 5992(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5410(MAXA= 36000) NBOND= 4617(MAXB= 36000) NTHETA= 6208(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4894(MAXA= 36000) NBOND= 4273(MAXB= 36000) NTHETA= 6036(MAXT= 36000) NGRP= 841(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5542(MAXA= 36000) NBOND= 4705(MAXB= 36000) NTHETA= 6252(MAXT= 36000) NGRP= 1057(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4903(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 6039(MAXT= 36000) NGRP= 844(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5551(MAXA= 36000) NBOND= 4711(MAXB= 36000) NTHETA= 6255(MAXT= 36000) NGRP= 1060(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4903(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 6039(MAXT= 36000) NGRP= 844(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5551(MAXA= 36000) NBOND= 4711(MAXB= 36000) NTHETA= 6255(MAXT= 36000) NGRP= 1060(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5017(MAXA= 36000) NBOND= 4355(MAXB= 36000) NTHETA= 6077(MAXT= 36000) NGRP= 882(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5665(MAXA= 36000) NBOND= 4787(MAXB= 36000) NTHETA= 6293(MAXT= 36000) NGRP= 1098(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5245(MAXA= 36000) NBOND= 4507(MAXB= 36000) NTHETA= 6153(MAXT= 36000) NGRP= 958(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5893(MAXA= 36000) NBOND= 4939(MAXB= 36000) NTHETA= 6369(MAXT= 36000) NGRP= 1174(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5275(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 6163(MAXT= 36000) NGRP= 968(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5923(MAXA= 36000) NBOND= 4959(MAXB= 36000) NTHETA= 6379(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5293(MAXA= 36000) NBOND= 4539(MAXB= 36000) NTHETA= 6169(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5941(MAXA= 36000) NBOND= 4971(MAXB= 36000) NTHETA= 6385(MAXT= 36000) NGRP= 1190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5536(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 6250(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6184(MAXA= 36000) NBOND= 5133(MAXB= 36000) NTHETA= 6466(MAXT= 36000) NGRP= 1271(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5593(MAXA= 36000) NBOND= 4739(MAXB= 36000) NTHETA= 6269(MAXT= 36000) NGRP= 1074(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6241(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 6485(MAXT= 36000) NGRP= 1290(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5725(MAXA= 36000) NBOND= 4827(MAXB= 36000) NTHETA= 6313(MAXT= 36000) NGRP= 1118(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6373(MAXA= 36000) NBOND= 5259(MAXB= 36000) NTHETA= 6529(MAXT= 36000) NGRP= 1334(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5887(MAXA= 36000) NBOND= 4935(MAXB= 36000) NTHETA= 6367(MAXT= 36000) NGRP= 1172(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6535(MAXA= 36000) NBOND= 5367(MAXB= 36000) NTHETA= 6583(MAXT= 36000) NGRP= 1388(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6046(MAXA= 36000) NBOND= 5041(MAXB= 36000) NTHETA= 6420(MAXT= 36000) NGRP= 1225(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6694(MAXA= 36000) NBOND= 5473(MAXB= 36000) NTHETA= 6636(MAXT= 36000) NGRP= 1441(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6082(MAXA= 36000) NBOND= 5065(MAXB= 36000) NTHETA= 6432(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6730(MAXA= 36000) NBOND= 5497(MAXB= 36000) NTHETA= 6648(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6244(MAXA= 36000) NBOND= 5173(MAXB= 36000) NTHETA= 6486(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6892(MAXA= 36000) NBOND= 5605(MAXB= 36000) NTHETA= 6702(MAXT= 36000) NGRP= 1507(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6307(MAXA= 36000) NBOND= 5215(MAXB= 36000) NTHETA= 6507(MAXT= 36000) NGRP= 1312(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6955(MAXA= 36000) NBOND= 5647(MAXB= 36000) NTHETA= 6723(MAXT= 36000) NGRP= 1528(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6448(MAXA= 36000) NBOND= 5309(MAXB= 36000) NTHETA= 6554(MAXT= 36000) NGRP= 1359(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7096(MAXA= 36000) NBOND= 5741(MAXB= 36000) NTHETA= 6770(MAXT= 36000) NGRP= 1575(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6634(MAXA= 36000) NBOND= 5433(MAXB= 36000) NTHETA= 6616(MAXT= 36000) NGRP= 1421(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7282(MAXA= 36000) NBOND= 5865(MAXB= 36000) NTHETA= 6832(MAXT= 36000) NGRP= 1637(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6652(MAXA= 36000) NBOND= 5445(MAXB= 36000) NTHETA= 6622(MAXT= 36000) NGRP= 1427(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7300(MAXA= 36000) NBOND= 5877(MAXB= 36000) NTHETA= 6838(MAXT= 36000) NGRP= 1643(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6652(MAXA= 36000) NBOND= 5445(MAXB= 36000) NTHETA= 6622(MAXT= 36000) NGRP= 1427(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7300(MAXA= 36000) NBOND= 5877(MAXB= 36000) NTHETA= 6838(MAXT= 36000) NGRP= 1643(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 6706(MAXA= 36000) NBOND= 5481(MAXB= 36000) NTHETA= 6640(MAXT= 36000) NGRP= 1445(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7354(MAXA= 36000) NBOND= 5913(MAXB= 36000) NTHETA= 6856(MAXT= 36000) NGRP= 1661(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6706(MAXA= 36000) NBOND= 5481(MAXB= 36000) NTHETA= 6640(MAXT= 36000) NGRP= 1445(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7354(MAXA= 36000) NBOND= 5913(MAXB= 36000) NTHETA= 6856(MAXT= 36000) NGRP= 1661(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6706(MAXA= 36000) NBOND= 5481(MAXB= 36000) NTHETA= 6640(MAXT= 36000) NGRP= 1445(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7354(MAXA= 36000) NBOND= 5913(MAXB= 36000) NTHETA= 6856(MAXT= 36000) NGRP= 1661(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6727(MAXA= 36000) NBOND= 5495(MAXB= 36000) NTHETA= 6647(MAXT= 36000) NGRP= 1452(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7375(MAXA= 36000) NBOND= 5927(MAXB= 36000) NTHETA= 6863(MAXT= 36000) NGRP= 1668(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6886(MAXA= 36000) NBOND= 5601(MAXB= 36000) NTHETA= 6700(MAXT= 36000) NGRP= 1505(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7534(MAXA= 36000) NBOND= 6033(MAXB= 36000) NTHETA= 6916(MAXT= 36000) NGRP= 1721(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6895(MAXA= 36000) NBOND= 5607(MAXB= 36000) NTHETA= 6703(MAXT= 36000) NGRP= 1508(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7543(MAXA= 36000) NBOND= 6039(MAXB= 36000) NTHETA= 6919(MAXT= 36000) NGRP= 1724(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6895(MAXA= 36000) NBOND= 5607(MAXB= 36000) NTHETA= 6703(MAXT= 36000) NGRP= 1508(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7543(MAXA= 36000) NBOND= 6039(MAXB= 36000) NTHETA= 6919(MAXT= 36000) NGRP= 1724(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6949(MAXA= 36000) NBOND= 5643(MAXB= 36000) NTHETA= 6721(MAXT= 36000) NGRP= 1526(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7597(MAXA= 36000) NBOND= 6075(MAXB= 36000) NTHETA= 6937(MAXT= 36000) NGRP= 1742(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7132(MAXA= 36000) NBOND= 5765(MAXB= 36000) NTHETA= 6782(MAXT= 36000) NGRP= 1587(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7780(MAXA= 36000) NBOND= 6197(MAXB= 36000) NTHETA= 6998(MAXT= 36000) NGRP= 1803(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 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= 7243(MAXA= 36000) NBOND= 5839(MAXB= 36000) NTHETA= 6819(MAXT= 36000) NGRP= 1624(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7891(MAXA= 36000) NBOND= 6271(MAXB= 36000) NTHETA= 7035(MAXT= 36000) NGRP= 1840(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7246(MAXA= 36000) NBOND= 5841(MAXB= 36000) NTHETA= 6820(MAXT= 36000) NGRP= 1625(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= 7246(MAXA= 36000) NBOND= 5841(MAXB= 36000) NTHETA= 6820(MAXT= 36000) NGRP= 1625(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 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 3 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 6 atoms have been selected out of 7246 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 7246 SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7246 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 7246 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7246 %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 7246 %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 7246 %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 7246 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 7246 %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 7246 %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 7246 %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 7246 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7246 %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 7246 %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 7246 %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 7246 %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 7246 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7246 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7246 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7246 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4305 atoms have been selected out of 7246 SELRPN: 4305 atoms have been selected out of 7246 SELRPN: 4305 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7246 SELRPN: 2941 atoms have been selected out of 7246 SELRPN: 2941 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12915 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20770 exclusions, 7575 interactions(1-4) and 13195 GB exclusions NBONDS: found 776663 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14852.645 grad(E)=10.010 E(BOND)=3.024 E(ANGL)=6.702 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=868.291 E(ELEC)=-17053.922 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14943.196 grad(E)=8.677 E(BOND)=6.777 E(ANGL)=12.222 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=860.198 E(ELEC)=-17145.652 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15118.461 grad(E)=7.700 E(BOND)=110.816 E(ANGL)=163.702 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=826.930 E(ELEC)=-17543.169 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15312.244 grad(E)=6.236 E(BOND)=253.796 E(ANGL)=75.241 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=802.543 E(ELEC)=-17767.084 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15401.354 grad(E)=6.645 E(BOND)=535.165 E(ANGL)=17.845 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=774.773 E(ELEC)=-18052.397 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15668.742 grad(E)=6.109 E(BOND)=584.604 E(ANGL)=21.184 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=781.243 E(ELEC)=-18379.033 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-15833.646 grad(E)=8.270 E(BOND)=925.383 E(ANGL)=44.835 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=809.269 E(ELEC)=-18936.393 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16274.171 grad(E)=10.934 E(BOND)=754.788 E(ANGL)=105.184 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=869.700 E(ELEC)=-19327.104 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16274.273 grad(E)=11.068 E(BOND)=754.555 E(ANGL)=109.735 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=871.189 E(ELEC)=-19333.012 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16738.681 grad(E)=8.978 E(BOND)=719.811 E(ANGL)=105.988 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=942.121 E(ELEC)=-19829.860 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16740.323 grad(E)=8.630 E(BOND)=713.014 E(ANGL)=90.284 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=936.240 E(ELEC)=-19803.121 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-16907.400 grad(E)=7.173 E(BOND)=442.137 E(ANGL)=66.009 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=921.639 E(ELEC)=-19660.445 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-16918.053 grad(E)=6.124 E(BOND)=481.025 E(ANGL)=42.256 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=924.076 E(ELEC)=-19688.670 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-16993.845 grad(E)=5.467 E(BOND)=385.216 E(ANGL)=22.324 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=920.390 E(ELEC)=-19645.035 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17019.275 grad(E)=6.093 E(BOND)=315.650 E(ANGL)=25.751 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=917.357 E(ELEC)=-19601.292 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17090.366 grad(E)=6.727 E(BOND)=237.122 E(ANGL)=134.508 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=902.673 E(ELEC)=-19687.929 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17096.818 grad(E)=5.961 E(BOND)=250.478 E(ANGL)=92.516 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=905.485 E(ELEC)=-19668.556 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17209.104 grad(E)=5.738 E(BOND)=200.682 E(ANGL)=90.160 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=900.854 E(ELEC)=-19724.060 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-17332.158 grad(E)=7.308 E(BOND)=206.683 E(ANGL)=100.510 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=905.056 E(ELEC)=-19867.666 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776729 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-17559.449 grad(E)=8.281 E(BOND)=404.122 E(ANGL)=69.834 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=892.928 E(ELEC)=-20249.593 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17559.727 grad(E)=8.143 E(BOND)=393.941 E(ANGL)=67.118 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=892.655 E(ELEC)=-20236.701 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17692.034 grad(E)=6.861 E(BOND)=698.929 E(ANGL)=55.814 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=866.588 E(ELEC)=-20636.625 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-17720.529 grad(E)=5.577 E(BOND)=577.231 E(ANGL)=25.260 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=871.953 E(ELEC)=-20518.233 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-17769.290 grad(E)=5.220 E(BOND)=525.353 E(ANGL)=26.832 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=868.014 E(ELEC)=-20512.749 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-17795.460 grad(E)=5.678 E(BOND)=484.008 E(ANGL)=39.380 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=862.826 E(ELEC)=-20504.934 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-17869.119 grad(E)=6.358 E(BOND)=359.557 E(ANGL)=54.211 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=873.288 E(ELEC)=-20479.434 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-17869.166 grad(E)=6.288 E(BOND)=362.061 E(ANGL)=52.603 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=872.964 E(ELEC)=-20480.054 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-17979.774 grad(E)=5.659 E(BOND)=311.967 E(ANGL)=56.044 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=905.996 E(ELEC)=-20577.042 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-18011.696 grad(E)=6.179 E(BOND)=310.232 E(ANGL)=80.123 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=947.786 E(ELEC)=-20673.097 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-18018.971 grad(E)=9.154 E(BOND)=317.072 E(ANGL)=109.356 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=975.764 E(ELEC)=-20744.422 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-18076.311 grad(E)=5.836 E(BOND)=304.090 E(ANGL)=44.446 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=960.547 E(ELEC)=-20708.654 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-18160.467 grad(E)=5.177 E(BOND)=356.153 E(ANGL)=34.012 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=978.425 E(ELEC)=-20852.317 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-18198.242 grad(E)=5.838 E(BOND)=482.014 E(ANGL)=45.747 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=1010.020 E(ELEC)=-21059.284 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-18261.223 grad(E)=6.331 E(BOND)=641.342 E(ANGL)=48.983 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=1071.631 E(ELEC)=-21346.438 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-18269.457 grad(E)=5.767 E(BOND)=585.403 E(ANGL)=38.631 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=1052.133 E(ELEC)=-21268.885 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777132 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-18368.261 grad(E)=5.614 E(BOND)=486.577 E(ANGL)=31.294 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=1089.812 E(ELEC)=-21299.204 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18375.268 grad(E)=6.218 E(BOND)=464.173 E(ANGL)=41.865 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=1105.654 E(ELEC)=-21310.221 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-18469.670 grad(E)=5.669 E(BOND)=277.082 E(ANGL)=62.254 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=1096.544 E(ELEC)=-21228.811 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-18470.374 grad(E)=5.549 E(BOND)=287.301 E(ANGL)=57.252 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=1097.087 E(ELEC)=-21235.275 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-18513.368 grad(E)=5.653 E(BOND)=262.885 E(ANGL)=65.615 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=1063.589 E(ELEC)=-21228.717 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7246 X-PLOR> vector do (refx=x) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refy=y) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refz=z) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2912 atoms have been selected out of 7246 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7246 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7246 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7246 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7246 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7246 SELRPN: 0 atoms have been selected out of 7246 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21738 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20770 exclusions, 7575 interactions(1-4) and 13195 GB exclusions NBONDS: found 777194 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 =-18513.368 grad(E)=5.653 E(BOND)=262.885 E(ANGL)=65.615 | | E(DIHE)=1160.996 E(IMPR)=0.017 E(VDW )=1063.589 E(ELEC)=-21228.717 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=156.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18523.184 grad(E)=5.448 E(BOND)=263.383 E(ANGL)=64.179 | | E(DIHE)=1160.793 E(IMPR)=0.018 E(VDW )=1060.785 E(ELEC)=-21233.563 | | E(HARM)=0.001 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=156.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18594.910 grad(E)=4.066 E(BOND)=278.077 E(ANGL)=56.562 | | E(DIHE)=1158.971 E(IMPR)=0.088 E(VDW )=1035.934 E(ELEC)=-21277.149 | | E(HARM)=0.095 E(CDIH)=3.132 E(NCS )=0.000 E(NOE )=149.380 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18649.202 grad(E)=5.286 E(BOND)=357.048 E(ANGL)=68.407 | | E(DIHE)=1155.530 E(IMPR)=0.552 E(VDW )=990.441 E(ELEC)=-21360.133 | | E(HARM)=0.702 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=136.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18841.263 grad(E)=3.843 E(BOND)=425.664 E(ANGL)=68.667 | | E(DIHE)=1150.552 E(IMPR)=3.839 E(VDW )=916.436 E(ELEC)=-21522.053 | | E(HARM)=2.669 E(CDIH)=2.155 E(NCS )=0.000 E(NOE )=110.809 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-18960.236 grad(E)=5.621 E(BOND)=645.849 E(ANGL)=112.755 | | E(DIHE)=1143.084 E(IMPR)=15.657 E(VDW )=812.316 E(ELEC)=-21783.597 | | E(HARM)=9.906 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=75.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-18942.829 grad(E)=11.767 E(BOND)=915.113 E(ANGL)=282.439 | | E(DIHE)=1132.917 E(IMPR)=58.090 E(VDW )=676.242 E(ELEC)=-22098.067 | | E(HARM)=36.746 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=38.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-19113.032 grad(E)=5.016 E(BOND)=661.685 E(ANGL)=171.679 | | E(DIHE)=1137.712 E(IMPR)=33.192 E(VDW )=739.375 E(ELEC)=-21939.033 | | E(HARM)=20.397 E(CDIH)=7.342 E(NCS )=0.000 E(NOE )=54.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-19268.695 grad(E)=3.767 E(BOND)=538.881 E(ANGL)=213.950 | | E(DIHE)=1131.906 E(IMPR)=49.314 E(VDW )=685.909 E(ELEC)=-21970.468 | | E(HARM)=32.803 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=42.004 | | 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= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-19282.449 grad(E)=4.816 E(BOND)=522.146 E(ANGL)=240.268 | | E(DIHE)=1129.719 E(IMPR)=56.675 E(VDW )=666.701 E(ELEC)=-21982.661 | | E(HARM)=38.862 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=37.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-19400.328 grad(E)=4.814 E(BOND)=384.164 E(ANGL)=323.702 | | E(DIHE)=1122.238 E(IMPR)=74.435 E(VDW )=604.550 E(ELEC)=-22004.195 | | E(HARM)=61.611 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=28.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-19407.998 grad(E)=3.766 E(BOND)=387.990 E(ANGL)=302.809 | | E(DIHE)=1123.646 E(IMPR)=70.634 E(VDW )=615.879 E(ELEC)=-22000.121 | | E(HARM)=56.518 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=29.565 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19492.417 grad(E)=3.251 E(BOND)=340.234 E(ANGL)=300.020 | | E(DIHE)=1121.203 E(IMPR)=71.694 E(VDW )=585.049 E(ELEC)=-22009.570 | | E(HARM)=68.712 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=27.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19493.280 grad(E)=3.586 E(BOND)=341.765 E(ANGL)=300.690 | | E(DIHE)=1120.970 E(IMPR)=71.877 E(VDW )=581.808 E(ELEC)=-22010.593 | | E(HARM)=70.222 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=27.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-19583.072 grad(E)=3.345 E(BOND)=339.580 E(ANGL)=285.885 | | E(DIHE)=1119.183 E(IMPR)=67.936 E(VDW )=561.050 E(ELEC)=-22071.685 | | E(HARM)=85.213 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=27.378 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-19585.533 grad(E)=3.940 E(BOND)=349.765 E(ANGL)=285.817 | | E(DIHE)=1118.906 E(IMPR)=67.422 E(VDW )=557.407 E(ELEC)=-22083.604 | | E(HARM)=88.527 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=27.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-19689.754 grad(E)=3.466 E(BOND)=388.208 E(ANGL)=275.362 | | E(DIHE)=1117.813 E(IMPR)=63.650 E(VDW )=540.792 E(ELEC)=-22219.774 | | E(HARM)=111.226 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=29.225 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-19691.390 grad(E)=3.923 E(BOND)=402.104 E(ANGL)=277.096 | | E(DIHE)=1117.739 E(IMPR)=63.449 E(VDW )=538.846 E(ELEC)=-22239.145 | | E(HARM)=114.882 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=29.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19769.380 grad(E)=3.817 E(BOND)=472.114 E(ANGL)=258.376 | | E(DIHE)=1117.340 E(IMPR)=63.310 E(VDW )=527.305 E(ELEC)=-22390.805 | | E(HARM)=147.343 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=32.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-19775.122 grad(E)=2.927 E(BOND)=441.487 E(ANGL)=258.481 | | E(DIHE)=1117.355 E(IMPR)=62.895 E(VDW )=529.124 E(ELEC)=-22359.321 | | E(HARM)=140.009 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=31.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-19823.408 grad(E)=2.853 E(BOND)=458.360 E(ANGL)=248.732 | | E(DIHE)=1115.660 E(IMPR)=63.063 E(VDW )=526.433 E(ELEC)=-22424.677 | | E(HARM)=155.241 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=31.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19823.479 grad(E)=2.964 E(BOND)=460.491 E(ANGL)=248.599 | | E(DIHE)=1115.595 E(IMPR)=63.085 E(VDW )=526.358 E(ELEC)=-22427.284 | | E(HARM)=155.883 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=31.799 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-19887.290 grad(E)=2.541 E(BOND)=462.974 E(ANGL)=243.087 | | E(DIHE)=1113.932 E(IMPR)=64.019 E(VDW )=522.297 E(ELEC)=-22498.962 | | E(HARM)=172.922 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=30.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-19894.283 grad(E)=3.449 E(BOND)=479.877 E(ANGL)=244.697 | | E(DIHE)=1113.256 E(IMPR)=64.646 E(VDW )=521.031 E(ELEC)=-22531.968 | | E(HARM)=181.458 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=29.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-19970.632 grad(E)=3.109 E(BOND)=455.731 E(ANGL)=246.384 | | E(DIHE)=1111.332 E(IMPR)=67.452 E(VDW )=517.807 E(ELEC)=-22613.951 | | E(HARM)=210.637 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=28.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-19971.100 grad(E)=3.352 E(BOND)=457.610 E(ANGL)=247.789 | | E(DIHE)=1111.220 E(IMPR)=67.749 E(VDW )=517.704 E(ELEC)=-22620.876 | | E(HARM)=213.320 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=27.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-20033.208 grad(E)=3.458 E(BOND)=420.634 E(ANGL)=262.821 | | E(DIHE)=1108.348 E(IMPR)=70.748 E(VDW )=513.642 E(ELEC)=-22686.820 | | E(HARM)=246.381 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=26.294 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-20034.480 grad(E)=2.998 E(BOND)=418.817 E(ANGL)=259.216 | | E(DIHE)=1108.650 E(IMPR)=70.307 E(VDW )=513.924 E(ELEC)=-22678.636 | | E(HARM)=241.998 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=26.441 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20087.828 grad(E)=2.587 E(BOND)=392.968 E(ANGL)=272.908 | | E(DIHE)=1107.185 E(IMPR)=72.645 E(VDW )=515.054 E(ELEC)=-22743.150 | | E(HARM)=265.837 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=25.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20087.958 grad(E)=2.718 E(BOND)=393.577 E(ANGL)=274.045 | | E(DIHE)=1107.116 E(IMPR)=72.788 E(VDW )=515.171 E(ELEC)=-22746.496 | | E(HARM)=267.146 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=25.651 | | 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 777356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-20132.931 grad(E)=2.732 E(BOND)=389.144 E(ANGL)=274.157 | | E(DIHE)=1106.014 E(IMPR)=74.153 E(VDW )=524.475 E(ELEC)=-22815.619 | | E(HARM)=287.246 E(CDIH)=2.035 E(NCS )=0.000 E(NOE )=25.465 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20132.970 grad(E)=2.813 E(BOND)=390.019 E(ANGL)=274.342 | | E(DIHE)=1105.983 E(IMPR)=74.207 E(VDW )=524.781 E(ELEC)=-22817.717 | | E(HARM)=287.890 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=25.465 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20189.598 grad(E)=2.385 E(BOND)=398.105 E(ANGL)=263.610 | | E(DIHE)=1103.289 E(IMPR)=75.030 E(VDW )=533.551 E(ELEC)=-22900.207 | | E(HARM)=308.706 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=25.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20193.555 grad(E)=3.064 E(BOND)=411.470 E(ANGL)=263.214 | | E(DIHE)=1102.463 E(IMPR)=75.520 E(VDW )=536.986 E(ELEC)=-22928.694 | | E(HARM)=316.448 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=25.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20248.169 grad(E)=2.937 E(BOND)=444.893 E(ANGL)=266.338 | | E(DIHE)=1099.391 E(IMPR)=76.980 E(VDW )=550.404 E(ELEC)=-23063.054 | | E(HARM)=346.792 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=27.476 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20248.708 grad(E)=2.665 E(BOND)=438.122 E(ANGL)=264.939 | | E(DIHE)=1099.634 E(IMPR)=76.785 E(VDW )=549.040 E(ELEC)=-23050.904 | | E(HARM)=343.859 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=27.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-20287.278 grad(E)=2.680 E(BOND)=450.094 E(ANGL)=265.956 | | E(DIHE)=1098.386 E(IMPR)=77.419 E(VDW )=561.239 E(ELEC)=-23134.626 | | E(HARM)=363.948 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=28.579 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20287.520 grad(E)=2.477 E(BOND)=446.803 E(ANGL)=265.446 | | E(DIHE)=1098.469 E(IMPR)=77.350 E(VDW )=560.284 E(ELEC)=-23128.473 | | E(HARM)=362.398 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=28.463 | | 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= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20330.100 grad(E)=2.087 E(BOND)=443.987 E(ANGL)=260.271 | | E(DIHE)=1096.730 E(IMPR)=77.245 E(VDW )=566.381 E(ELEC)=-23182.621 | | E(HARM)=378.495 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=28.480 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20333.490 grad(E)=2.704 E(BOND)=452.182 E(ANGL)=260.326 | | E(DIHE)=1096.104 E(IMPR)=77.332 E(VDW )=569.016 E(ELEC)=-23202.898 | | E(HARM)=384.902 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=28.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21738 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20718.391 grad(E)=2.785 E(BOND)=452.182 E(ANGL)=260.326 | | E(DIHE)=1096.104 E(IMPR)=77.332 E(VDW )=569.016 E(ELEC)=-23202.898 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=28.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20727.449 grad(E)=2.290 E(BOND)=445.185 E(ANGL)=259.913 | | E(DIHE)=1095.981 E(IMPR)=77.388 E(VDW )=568.376 E(ELEC)=-23203.626 | | E(HARM)=0.004 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=28.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-20744.908 grad(E)=1.961 E(BOND)=433.793 E(ANGL)=260.506 | | E(DIHE)=1095.467 E(IMPR)=77.654 E(VDW )=565.701 E(ELEC)=-23206.761 | | E(HARM)=0.119 E(CDIH)=0.840 E(NCS )=0.000 E(NOE )=27.773 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20764.517 grad(E)=1.420 E(BOND)=422.371 E(ANGL)=259.502 | | E(DIHE)=1094.785 E(IMPR)=78.169 E(VDW )=563.026 E(ELEC)=-23210.499 | | E(HARM)=0.282 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=26.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-20770.764 grad(E)=2.037 E(BOND)=421.199 E(ANGL)=260.607 | | E(DIHE)=1094.179 E(IMPR)=78.738 E(VDW )=560.598 E(ELEC)=-23214.105 | | E(HARM)=0.584 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=26.150 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20801.698 grad(E)=1.897 E(BOND)=409.905 E(ANGL)=267.827 | | E(DIHE)=1093.066 E(IMPR)=80.885 E(VDW )=554.181 E(ELEC)=-23237.738 | | E(HARM)=1.744 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=24.544 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20802.798 grad(E)=2.272 E(BOND)=410.715 E(ANGL)=270.946 | | E(DIHE)=1092.874 E(IMPR)=81.454 E(VDW )=552.853 E(ELEC)=-23243.123 | | E(HARM)=2.132 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=24.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-20835.464 grad(E)=2.178 E(BOND)=412.549 E(ANGL)=291.899 | | E(DIHE)=1091.749 E(IMPR)=85.009 E(VDW )=544.229 E(ELEC)=-23295.147 | | E(HARM)=4.996 E(CDIH)=6.097 E(NCS )=0.000 E(NOE )=23.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-20835.485 grad(E)=2.233 E(BOND)=413.118 E(ANGL)=292.662 | | E(DIHE)=1091.728 E(IMPR)=85.114 E(VDW )=544.023 E(ELEC)=-23296.517 | | E(HARM)=5.093 E(CDIH)=6.162 E(NCS )=0.000 E(NOE )=23.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-20867.681 grad(E)=2.193 E(BOND)=424.152 E(ANGL)=310.212 | | E(DIHE)=1090.323 E(IMPR)=88.502 E(VDW )=539.925 E(ELEC)=-23356.703 | | E(HARM)=9.363 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=22.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20867.698 grad(E)=2.242 E(BOND)=424.922 E(ANGL)=310.747 | | E(DIHE)=1090.294 E(IMPR)=88.588 E(VDW )=539.847 E(ELEC)=-23358.098 | | E(HARM)=9.483 E(CDIH)=3.716 E(NCS )=0.000 E(NOE )=22.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-20903.458 grad(E)=2.229 E(BOND)=441.820 E(ANGL)=320.685 | | E(DIHE)=1089.095 E(IMPR)=92.040 E(VDW )=541.257 E(ELEC)=-23429.147 | | E(HARM)=15.545 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=23.050 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-20903.930 grad(E)=2.491 E(BOND)=446.895 E(ANGL)=322.566 | | E(DIHE)=1088.953 E(IMPR)=92.516 E(VDW )=541.536 E(ELEC)=-23438.222 | | E(HARM)=16.465 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=23.102 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-20943.579 grad(E)=2.362 E(BOND)=459.599 E(ANGL)=332.085 | | E(DIHE)=1087.172 E(IMPR)=96.256 E(VDW )=547.476 E(ELEC)=-23517.627 | | E(HARM)=26.170 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=23.693 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-20943.935 grad(E)=2.596 E(BOND)=463.517 E(ANGL)=333.832 | | E(DIHE)=1087.009 E(IMPR)=96.679 E(VDW )=548.200 E(ELEC)=-23525.964 | | E(HARM)=27.358 E(CDIH)=1.662 E(NCS )=0.000 E(NOE )=23.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-20991.139 grad(E)=2.233 E(BOND)=460.577 E(ANGL)=343.762 | | E(DIHE)=1084.560 E(IMPR)=100.354 E(VDW )=558.625 E(ELEC)=-23607.004 | | E(HARM)=41.670 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=24.443 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20992.646 grad(E)=2.652 E(BOND)=465.549 E(ANGL)=347.772 | | E(DIHE)=1084.127 E(IMPR)=101.224 E(VDW )=561.114 E(ELEC)=-23624.440 | | E(HARM)=45.231 E(CDIH)=2.146 E(NCS )=0.000 E(NOE )=24.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21035.695 grad(E)=2.859 E(BOND)=461.321 E(ANGL)=360.827 | | E(DIHE)=1082.675 E(IMPR)=105.422 E(VDW )=573.440 E(ELEC)=-23714.785 | | E(HARM)=67.836 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=25.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-21036.290 grad(E)=2.545 E(BOND)=458.024 E(ANGL)=358.602 | | E(DIHE)=1082.795 E(IMPR)=104.943 E(VDW )=572.029 E(ELEC)=-23705.252 | | E(HARM)=65.200 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=25.386 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-21076.097 grad(E)=2.660 E(BOND)=452.129 E(ANGL)=364.613 | | E(DIHE)=1080.983 E(IMPR)=107.537 E(VDW )=582.295 E(ELEC)=-23779.495 | | E(HARM)=86.998 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=25.734 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21076.102 grad(E)=2.631 E(BOND)=451.867 E(ANGL)=364.488 | | E(DIHE)=1081.001 E(IMPR)=107.506 E(VDW )=582.177 E(ELEC)=-23778.696 | | E(HARM)=86.744 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=25.728 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21128.998 grad(E)=2.387 E(BOND)=438.963 E(ANGL)=362.549 | | E(DIHE)=1078.367 E(IMPR)=108.657 E(VDW )=596.618 E(ELEC)=-23854.025 | | E(HARM)=111.092 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=25.786 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21135.237 grad(E)=3.299 E(BOND)=446.203 E(ANGL)=364.566 | | E(DIHE)=1077.137 E(IMPR)=109.419 E(VDW )=604.254 E(ELEC)=-23890.967 | | E(HARM)=124.324 E(CDIH)=3.885 E(NCS )=0.000 E(NOE )=25.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21200.952 grad(E)=2.776 E(BOND)=431.406 E(ANGL)=355.552 | | E(DIHE)=1073.952 E(IMPR)=110.892 E(VDW )=630.247 E(ELEC)=-24004.077 | | E(HARM)=168.685 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=26.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21201.774 grad(E)=3.080 E(BOND)=434.512 E(ANGL)=355.619 | | E(DIHE)=1073.583 E(IMPR)=111.161 E(VDW )=633.812 E(ELEC)=-24018.427 | | E(HARM)=174.846 E(CDIH)=6.750 E(NCS )=0.000 E(NOE )=26.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21251.047 grad(E)=2.893 E(BOND)=446.030 E(ANGL)=348.776 | | E(DIHE)=1070.403 E(IMPR)=111.758 E(VDW )=661.045 E(ELEC)=-24143.862 | | E(HARM)=223.567 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=27.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-21252.178 grad(E)=2.495 E(BOND)=439.085 E(ANGL)=348.471 | | E(DIHE)=1070.779 E(IMPR)=111.622 E(VDW )=657.228 E(ELEC)=-24127.360 | | E(HARM)=216.765 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=26.929 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-21285.309 grad(E)=2.120 E(BOND)=452.767 E(ANGL)=341.322 | | E(DIHE)=1069.295 E(IMPR)=110.918 E(VDW )=672.617 E(ELEC)=-24206.432 | | E(HARM)=244.466 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=27.731 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21285.309 grad(E)=2.119 E(BOND)=452.745 E(ANGL)=341.323 | | E(DIHE)=1069.296 E(IMPR)=110.919 E(VDW )=672.608 E(ELEC)=-24206.388 | | E(HARM)=244.450 E(CDIH)=2.007 E(NCS )=0.000 E(NOE )=27.731 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21311.944 grad(E)=1.781 E(BOND)=467.807 E(ANGL)=332.126 | | E(DIHE)=1068.809 E(IMPR)=109.602 E(VDW )=680.675 E(ELEC)=-24263.827 | | E(HARM)=263.131 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=28.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-21312.336 grad(E)=1.999 E(BOND)=472.116 E(ANGL)=331.387 | | E(DIHE)=1068.747 E(IMPR)=109.454 E(VDW )=681.817 E(ELEC)=-24271.561 | | E(HARM)=265.738 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=28.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21338.532 grad(E)=1.843 E(BOND)=480.976 E(ANGL)=322.671 | | E(DIHE)=1067.836 E(IMPR)=107.693 E(VDW )=686.069 E(ELEC)=-24317.930 | | E(HARM)=283.656 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=28.815 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21338.704 grad(E)=2.002 E(BOND)=483.261 E(ANGL)=322.310 | | E(DIHE)=1067.759 E(IMPR)=107.567 E(VDW )=686.483 E(ELEC)=-24321.993 | | E(HARM)=285.289 E(CDIH)=1.756 E(NCS )=0.000 E(NOE )=28.865 | | 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 778091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21362.179 grad(E)=2.164 E(BOND)=475.263 E(ANGL)=316.703 | | E(DIHE)=1066.151 E(IMPR)=106.370 E(VDW )=690.877 E(ELEC)=-24354.882 | | E(HARM)=304.668 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=29.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-21362.472 grad(E)=1.937 E(BOND)=474.263 E(ANGL)=316.758 | | E(DIHE)=1066.305 E(IMPR)=106.447 E(VDW )=690.380 E(ELEC)=-24351.595 | | E(HARM)=302.653 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=29.677 | | 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= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-21387.122 grad(E)=1.688 E(BOND)=452.294 E(ANGL)=313.609 | | E(DIHE)=1065.654 E(IMPR)=106.265 E(VDW )=695.793 E(ELEC)=-24372.067 | | E(HARM)=317.484 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=31.316 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21387.425 grad(E)=1.879 E(BOND)=451.457 E(ANGL)=313.727 | | E(DIHE)=1065.585 E(IMPR)=106.290 E(VDW )=696.538 E(ELEC)=-24374.608 | | E(HARM)=319.410 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=31.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21406.195 grad(E)=2.151 E(BOND)=435.835 E(ANGL)=308.308 | | E(DIHE)=1065.182 E(IMPR)=106.872 E(VDW )=701.238 E(ELEC)=-24392.062 | | E(HARM)=333.805 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=33.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-21406.980 grad(E)=1.771 E(BOND)=435.545 E(ANGL)=308.591 | | E(DIHE)=1065.240 E(IMPR)=106.732 E(VDW )=700.362 E(ELEC)=-24389.142 | | E(HARM)=331.304 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=32.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21426.695 grad(E)=1.565 E(BOND)=438.416 E(ANGL)=306.456 | | E(DIHE)=1064.023 E(IMPR)=107.749 E(VDW )=698.030 E(ELEC)=-24416.246 | | E(HARM)=340.764 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=32.646 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7246 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7246 atoms have been selected out of 7246 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2912 atoms have been selected out of 7246 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68379 3.29407 -12.19120 velocity [A/ps] : 0.00685 -0.00872 0.01620 ang. mom. [amu A/ps] : -84612.35719 177457.75309 57600.58989 kin. ener. [Kcal/mol] : 0.16692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68379 3.29407 -12.19120 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)=-19615.456 E(kin)=2152.002 temperature=99.635 | | Etotal =-21767.459 grad(E)=1.658 E(BOND)=438.416 E(ANGL)=306.456 | | E(DIHE)=1064.023 E(IMPR)=107.749 E(VDW )=698.030 E(ELEC)=-24416.246 | | E(HARM)=0.000 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=32.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17587.130 E(kin)=1915.003 temperature=88.663 | | Etotal =-19502.133 grad(E)=16.458 E(BOND)=1101.089 E(ANGL)=835.202 | | E(DIHE)=1059.927 E(IMPR)=153.549 E(VDW )=612.105 E(ELEC)=-24002.616 | | E(HARM)=694.804 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=38.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18341.535 E(kin)=1832.777 temperature=84.856 | | Etotal =-20174.312 grad(E)=13.755 E(BOND)=885.169 E(ANGL)=691.203 | | E(DIHE)=1060.679 E(IMPR)=130.287 E(VDW )=724.116 E(ELEC)=-24239.451 | | E(HARM)=530.729 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=37.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=642.366 E(kin)=220.506 temperature=10.209 | | Etotal =518.657 grad(E)=2.343 E(BOND)=115.077 E(ANGL)=114.952 | | E(DIHE)=2.364 E(IMPR)=12.656 E(VDW )=64.082 E(ELEC)=159.727 | | E(HARM)=233.670 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=3.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17850.562 E(kin)=2184.572 temperature=101.143 | | Etotal =-20035.134 grad(E)=15.722 E(BOND)=908.943 E(ANGL)=791.184 | | E(DIHE)=1054.782 E(IMPR)=185.380 E(VDW )=821.690 E(ELEC)=-24475.639 | | E(HARM)=636.606 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=36.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17671.127 E(kin)=2212.662 temperature=102.444 | | Etotal =-19883.789 grad(E)=15.070 E(BOND)=949.780 E(ANGL)=781.600 | | E(DIHE)=1056.989 E(IMPR)=176.139 E(VDW )=713.250 E(ELEC)=-24294.064 | | E(HARM)=691.108 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=35.319 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.630 E(kin)=139.853 temperature=6.475 | | Etotal =171.136 grad(E)=1.399 E(BOND)=100.873 E(ANGL)=76.427 | | E(DIHE)=3.641 E(IMPR)=9.639 E(VDW )=65.325 E(ELEC)=156.359 | | E(HARM)=31.779 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18006.331 E(kin)=2022.720 temperature=93.650 | | Etotal =-20029.051 grad(E)=14.412 E(BOND)=917.474 E(ANGL)=736.401 | | E(DIHE)=1058.834 E(IMPR)=153.213 E(VDW )=718.683 E(ELEC)=-24266.758 | | E(HARM)=610.919 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=36.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=568.304 E(kin)=264.894 temperature=12.264 | | Etotal =412.610 grad(E)=2.038 E(BOND)=112.928 E(ANGL)=107.566 | | E(DIHE)=3.582 E(IMPR)=25.537 E(VDW )=64.934 E(ELEC)=160.393 | | E(HARM)=185.030 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=2.779 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17856.652 E(kin)=2267.124 temperature=104.965 | | Etotal =-20123.776 grad(E)=13.740 E(BOND)=900.558 E(ANGL)=678.407 | | E(DIHE)=1069.377 E(IMPR)=175.641 E(VDW )=639.705 E(ELEC)=-24276.610 | | E(HARM)=644.881 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=39.090 | | 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)=-17863.184 E(kin)=2163.197 temperature=100.154 | | Etotal =-20026.381 grad(E)=14.655 E(BOND)=928.332 E(ANGL)=731.939 | | E(DIHE)=1061.795 E(IMPR)=179.897 E(VDW )=730.785 E(ELEC)=-24322.403 | | E(HARM)=617.473 E(CDIH)=5.833 E(NCS )=0.000 E(NOE )=39.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.722 E(kin)=116.697 temperature=5.403 | | Etotal =112.498 grad(E)=1.231 E(BOND)=89.924 E(ANGL)=53.332 | | E(DIHE)=3.660 E(IMPR)=4.056 E(VDW )=64.758 E(ELEC)=79.432 | | E(HARM)=16.158 E(CDIH)=1.275 E(NCS )=0.000 E(NOE )=2.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17958.615 E(kin)=2069.545 temperature=95.818 | | Etotal =-20028.161 grad(E)=14.493 E(BOND)=921.094 E(ANGL)=734.914 | | E(DIHE)=1059.821 E(IMPR)=162.107 E(VDW )=722.717 E(ELEC)=-24285.306 | | E(HARM)=613.103 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=37.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=468.998 E(kin)=236.017 temperature=10.927 | | Etotal =343.101 grad(E)=1.813 E(BOND)=105.941 E(ANGL)=93.092 | | E(DIHE)=3.869 E(IMPR)=24.464 E(VDW )=65.126 E(ELEC)=141.216 | | E(HARM)=151.396 E(CDIH)=1.351 E(NCS )=0.000 E(NOE )=3.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17958.753 E(kin)=2081.131 temperature=96.354 | | Etotal =-20039.884 grad(E)=14.888 E(BOND)=939.050 E(ANGL)=734.456 | | E(DIHE)=1075.604 E(IMPR)=155.839 E(VDW )=759.323 E(ELEC)=-24359.313 | | E(HARM)=613.354 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=37.026 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17926.688 E(kin)=2174.910 temperature=100.696 | | Etotal =-20101.598 grad(E)=14.579 E(BOND)=913.486 E(ANGL)=717.567 | | E(DIHE)=1075.477 E(IMPR)=165.771 E(VDW )=717.641 E(ELEC)=-24375.086 | | E(HARM)=636.890 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=41.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.882 E(kin)=83.765 temperature=3.878 | | Etotal =78.505 grad(E)=0.745 E(BOND)=73.355 E(ANGL)=35.995 | | E(DIHE)=3.475 E(IMPR)=5.922 E(VDW )=45.866 E(ELEC)=59.458 | | E(HARM)=10.525 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=1.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17950.634 E(kin)=2095.886 temperature=97.037 | | Etotal =-20046.520 grad(E)=14.515 E(BOND)=919.192 E(ANGL)=730.577 | | E(DIHE)=1063.735 E(IMPR)=163.023 E(VDW )=721.448 E(ELEC)=-24307.751 | | E(HARM)=619.050 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=38.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=406.590 E(kin)=213.574 temperature=9.888 | | Etotal =301.398 grad(E)=1.614 E(BOND)=98.862 E(ANGL)=82.945 | | E(DIHE)=7.759 E(IMPR)=21.451 E(VDW )=60.924 E(ELEC)=131.725 | | E(HARM)=131.622 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=3.431 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68408 3.29064 -12.19121 velocity [A/ps] : -0.01314 0.00084 0.01712 ang. mom. [amu A/ps] : -36544.29628 117331.53212 -69563.81089 kin. ener. [Kcal/mol] : 0.20201 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: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2912 atoms have been selected out of 7246 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68408 3.29064 -12.19121 velocity [A/ps] : 0.01064 0.00327 -0.00393 ang. mom. [amu A/ps] : -58840.89904 12529.38478 105064.53859 kin. ener. [Kcal/mol] : 0.06036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68408 3.29064 -12.19121 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)=-16275.997 E(kin)=4377.241 temperature=202.662 | | Etotal =-20653.238 grad(E)=14.598 E(BOND)=939.050 E(ANGL)=734.456 | | E(DIHE)=1075.604 E(IMPR)=155.839 E(VDW )=759.323 E(ELEC)=-24359.313 | | E(HARM)=0.000 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=37.026 | | 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 779521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13474.435 E(kin)=4068.559 temperature=188.370 | | Etotal =-17542.994 grad(E)=23.882 E(BOND)=1816.588 E(ANGL)=1341.462 | | E(DIHE)=1082.501 E(IMPR)=182.281 E(VDW )=645.405 E(ELEC)=-23939.566 | | E(HARM)=1271.194 E(CDIH)=6.513 E(NCS )=0.000 E(NOE )=50.627 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14564.249 E(kin)=3862.080 temperature=178.810 | | Etotal =-18426.329 grad(E)=21.797 E(BOND)=1550.741 E(ANGL)=1174.839 | | E(DIHE)=1079.728 E(IMPR)=163.029 E(VDW )=787.194 E(ELEC)=-24234.166 | | E(HARM)=993.747 E(CDIH)=7.445 E(NCS )=0.000 E(NOE )=51.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=907.138 E(kin)=271.212 temperature=12.557 | | Etotal =753.902 grad(E)=1.867 E(BOND)=156.408 E(ANGL)=137.347 | | E(DIHE)=1.598 E(IMPR)=10.310 E(VDW )=78.834 E(ELEC)=172.502 | | E(HARM)=428.258 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=4.913 | | 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 780147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13553.054 E(kin)=4345.290 temperature=201.182 | | Etotal =-17898.344 grad(E)=24.032 E(BOND)=1700.180 E(ANGL)=1361.448 | | E(DIHE)=1068.333 E(IMPR)=183.012 E(VDW )=888.927 E(ELEC)=-24273.790 | | E(HARM)=1112.962 E(CDIH)=9.683 E(NCS )=0.000 E(NOE )=50.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13449.439 E(kin)=4341.985 temperature=201.029 | | Etotal =-17791.424 grad(E)=23.374 E(BOND)=1696.179 E(ANGL)=1305.840 | | E(DIHE)=1077.460 E(IMPR)=182.720 E(VDW )=755.406 E(ELEC)=-24063.635 | | E(HARM)=1197.427 E(CDIH)=8.876 E(NCS )=0.000 E(NOE )=48.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.806 E(kin)=136.876 temperature=6.337 | | Etotal =146.303 grad(E)=0.965 E(BOND)=105.558 E(ANGL)=76.570 | | E(DIHE)=5.656 E(IMPR)=1.540 E(VDW )=92.403 E(ELEC)=137.091 | | E(HARM)=35.654 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=3.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14006.844 E(kin)=4102.032 temperature=189.920 | | Etotal =-18108.877 grad(E)=22.586 E(BOND)=1623.460 E(ANGL)=1240.339 | | E(DIHE)=1078.594 E(IMPR)=172.875 E(VDW )=771.300 E(ELEC)=-24148.900 | | E(HARM)=1095.587 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=49.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=850.385 E(kin)=322.060 temperature=14.911 | | Etotal =629.017 grad(E)=1.682 E(BOND)=151.958 E(ANGL)=129.050 | | E(DIHE)=4.308 E(IMPR)=12.299 E(VDW )=87.345 E(ELEC)=177.611 | | E(HARM)=320.483 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=4.463 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13566.613 E(kin)=4299.799 temperature=199.076 | | Etotal =-17866.411 grad(E)=23.130 E(BOND)=1661.635 E(ANGL)=1269.487 | | E(DIHE)=1074.241 E(IMPR)=177.326 E(VDW )=705.248 E(ELEC)=-23953.546 | | E(HARM)=1135.466 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=56.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13601.805 E(kin)=4319.439 temperature=199.985 | | Etotal =-17921.245 grad(E)=23.101 E(BOND)=1666.027 E(ANGL)=1285.609 | | E(DIHE)=1068.320 E(IMPR)=179.144 E(VDW )=793.571 E(ELEC)=-24068.392 | | E(HARM)=1092.499 E(CDIH)=8.867 E(NCS )=0.000 E(NOE )=53.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.216 E(kin)=111.970 temperature=5.184 | | Etotal =110.276 grad(E)=0.785 E(BOND)=91.090 E(ANGL)=55.012 | | E(DIHE)=3.237 E(IMPR)=1.654 E(VDW )=64.392 E(ELEC)=84.827 | | E(HARM)=16.068 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=1.710 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13871.831 E(kin)=4174.501 temperature=193.275 | | Etotal =-18046.333 grad(E)=22.757 E(BOND)=1637.649 E(ANGL)=1255.429 | | E(DIHE)=1075.169 E(IMPR)=174.964 E(VDW )=778.724 E(ELEC)=-24122.064 | | E(HARM)=1094.558 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=50.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=720.225 E(kin)=289.536 temperature=13.405 | | Etotal =525.026 grad(E)=1.467 E(BOND)=136.244 E(ANGL)=112.102 | | E(DIHE)=6.271 E(IMPR)=10.512 E(VDW )=81.108 E(ELEC)=157.700 | | E(HARM)=261.842 E(CDIH)=2.101 E(NCS )=0.000 E(NOE )=4.102 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13706.453 E(kin)=4462.969 temperature=206.631 | | Etotal =-18169.422 grad(E)=21.982 E(BOND)=1546.994 E(ANGL)=1188.628 | | E(DIHE)=1067.456 E(IMPR)=187.196 E(VDW )=829.758 E(ELEC)=-24123.059 | | E(HARM)=1071.057 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=56.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13603.412 E(kin)=4346.754 temperature=201.250 | | Etotal =-17950.166 grad(E)=23.071 E(BOND)=1661.250 E(ANGL)=1278.118 | | E(DIHE)=1070.046 E(IMPR)=185.100 E(VDW )=760.537 E(ELEC)=-24103.902 | | E(HARM)=1137.987 E(CDIH)=8.804 E(NCS )=0.000 E(NOE )=51.894 | | 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)=33.855 E(kin)=87.271 temperature=4.041 | | Etotal =98.742 grad(E)=0.589 E(BOND)=91.332 E(ANGL)=46.658 | | E(DIHE)=2.280 E(IMPR)=4.112 E(VDW )=36.173 E(ELEC)=88.932 | | E(HARM)=31.537 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=3.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13804.726 E(kin)=4217.565 temperature=195.269 | | Etotal =-18022.291 grad(E)=22.836 E(BOND)=1643.549 E(ANGL)=1261.101 | | E(DIHE)=1073.889 E(IMPR)=177.498 E(VDW )=774.177 E(ELEC)=-24117.524 | | E(HARM)=1105.415 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=51.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=634.696 E(kin)=265.218 temperature=12.279 | | Etotal =459.250 grad(E)=1.311 E(BOND)=126.932 E(ANGL)=100.329 | | E(DIHE)=5.976 E(IMPR)=10.313 E(VDW )=72.959 E(ELEC)=143.844 | | E(HARM)=228.086 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=3.936 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68590 3.28893 -12.19119 velocity [A/ps] : 0.01687 -0.02455 -0.01565 ang. mom. [amu A/ps] : 12897.89759 52556.84388 -6244.04379 kin. ener. [Kcal/mol] : 0.49012 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: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2912 atoms have been selected out of 7246 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68590 3.28893 -12.19119 velocity [A/ps] : 0.00963 0.02920 -0.01283 ang. mom. [amu A/ps] :-278775.26099-198867.73590-226602.11798 kin. ener. [Kcal/mol] : 0.48051 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68590 3.28893 -12.19119 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)=-12806.886 E(kin)=6433.592 temperature=297.868 | | Etotal =-19240.479 grad(E)=21.512 E(BOND)=1546.994 E(ANGL)=1188.628 | | E(DIHE)=1067.456 E(IMPR)=187.196 E(VDW )=829.758 E(ELEC)=-24123.059 | | E(HARM)=0.000 E(CDIH)=6.549 E(NCS )=0.000 E(NOE )=56.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9108.568 E(kin)=6218.111 temperature=287.892 | | Etotal =-15326.678 grad(E)=30.026 E(BOND)=2603.466 E(ANGL)=1876.894 | | E(DIHE)=1067.200 E(IMPR)=195.946 E(VDW )=611.041 E(ELEC)=-23484.592 | | E(HARM)=1724.656 E(CDIH)=13.615 E(NCS )=0.000 E(NOE )=65.095 | | 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)=-10545.166 E(kin)=5875.462 temperature=272.028 | | Etotal =-16420.628 grad(E)=27.818 E(BOND)=2242.550 E(ANGL)=1701.108 | | E(DIHE)=1063.455 E(IMPR)=191.327 E(VDW )=763.343 E(ELEC)=-23822.223 | | E(HARM)=1368.822 E(CDIH)=11.150 E(NCS )=0.000 E(NOE )=59.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1212.489 E(kin)=341.890 temperature=15.829 | | Etotal =1005.557 grad(E)=1.800 E(BOND)=198.639 E(ANGL)=162.022 | | E(DIHE)=4.048 E(IMPR)=5.740 E(VDW )=112.074 E(ELEC)=254.962 | | E(HARM)=575.162 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=3.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9185.012 E(kin)=6504.679 temperature=301.160 | | Etotal =-15689.691 grad(E)=30.194 E(BOND)=2512.023 E(ANGL)=1926.064 | | E(DIHE)=1083.357 E(IMPR)=186.084 E(VDW )=918.878 E(ELEC)=-23974.637 | | E(HARM)=1583.777 E(CDIH)=11.365 E(NCS )=0.000 E(NOE )=63.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9104.625 E(kin)=6501.413 temperature=301.008 | | Etotal =-15606.038 grad(E)=29.507 E(BOND)=2470.288 E(ANGL)=1853.231 | | E(DIHE)=1069.210 E(IMPR)=187.311 E(VDW )=769.367 E(ELEC)=-23660.056 | | E(HARM)=1625.977 E(CDIH)=13.325 E(NCS )=0.000 E(NOE )=65.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.774 E(kin)=133.543 temperature=6.183 | | Etotal =137.572 grad(E)=0.762 E(BOND)=118.913 E(ANGL)=86.347 | | E(DIHE)=7.547 E(IMPR)=3.461 E(VDW )=104.758 E(ELEC)=153.027 | | E(HARM)=30.057 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=1.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9824.895 E(kin)=6188.438 temperature=286.518 | | Etotal =-16013.333 grad(E)=28.663 E(BOND)=2356.419 E(ANGL)=1777.169 | | E(DIHE)=1066.333 E(IMPR)=189.319 E(VDW )=766.355 E(ELEC)=-23741.140 | | E(HARM)=1497.399 E(CDIH)=12.237 E(NCS )=0.000 E(NOE )=62.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1120.026 E(kin)=406.590 temperature=18.825 | | Etotal =825.182 grad(E)=1.620 E(BOND)=199.412 E(ANGL)=150.462 | | E(DIHE)=6.705 E(IMPR)=5.148 E(VDW )=108.520 E(ELEC)=225.358 | | E(HARM)=427.071 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=4.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9183.750 E(kin)=6427.794 temperature=297.600 | | Etotal =-15611.545 grad(E)=29.518 E(BOND)=2489.309 E(ANGL)=1838.008 | | E(DIHE)=1094.027 E(IMPR)=192.489 E(VDW )=767.756 E(ELEC)=-23684.857 | | E(HARM)=1615.807 E(CDIH)=15.909 E(NCS )=0.000 E(NOE )=60.006 | | 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)=-9232.415 E(kin)=6475.206 temperature=299.795 | | Etotal =-15707.621 grad(E)=29.336 E(BOND)=2445.803 E(ANGL)=1834.674 | | E(DIHE)=1088.733 E(IMPR)=185.261 E(VDW )=816.420 E(ELEC)=-23726.409 | | E(HARM)=1571.437 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=61.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.349 E(kin)=112.075 temperature=5.189 | | Etotal =112.945 grad(E)=0.666 E(BOND)=100.807 E(ANGL)=70.369 | | E(DIHE)=4.784 E(IMPR)=3.358 E(VDW )=53.304 E(ELEC)=92.247 | | E(HARM)=21.283 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=2.396 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9627.402 E(kin)=6284.027 temperature=290.944 | | Etotal =-15911.429 grad(E)=28.887 E(BOND)=2386.214 E(ANGL)=1796.337 | | E(DIHE)=1073.799 E(IMPR)=187.966 E(VDW )=783.043 E(ELEC)=-23736.230 | | E(HARM)=1522.079 E(CDIH)=13.180 E(NCS )=0.000 E(NOE )=62.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=956.284 E(kin)=364.241 temperature=16.864 | | Etotal =692.077 grad(E)=1.413 E(BOND)=177.969 E(ANGL)=132.204 | | E(DIHE)=12.211 E(IMPR)=5.009 E(VDW )=96.722 E(ELEC)=191.682 | | E(HARM)=350.660 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=3.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 780275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780802 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9264.891 E(kin)=6656.942 temperature=308.209 | | Etotal =-15921.833 grad(E)=28.245 E(BOND)=2301.412 E(ANGL)=1753.406 | | E(DIHE)=1086.341 E(IMPR)=189.870 E(VDW )=800.346 E(ELEC)=-23658.674 | | E(HARM)=1516.449 E(CDIH)=13.754 E(NCS )=0.000 E(NOE )=75.263 | | 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)=-9206.247 E(kin)=6498.096 temperature=300.855 | | Etotal =-15704.343 grad(E)=29.332 E(BOND)=2426.122 E(ANGL)=1834.634 | | E(DIHE)=1097.004 E(IMPR)=188.664 E(VDW )=775.653 E(ELEC)=-23685.691 | | E(HARM)=1579.856 E(CDIH)=13.153 E(NCS )=0.000 E(NOE )=66.262 | | 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)=26.296 E(kin)=94.150 temperature=4.359 | | Etotal =98.465 grad(E)=0.606 E(BOND)=101.118 E(ANGL)=60.193 | | E(DIHE)=3.151 E(IMPR)=3.683 E(VDW )=12.534 E(ELEC)=65.524 | | E(HARM)=36.754 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=3.188 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9522.113 E(kin)=6337.544 temperature=293.421 | | Etotal =-15859.658 grad(E)=28.998 E(BOND)=2396.191 E(ANGL)=1805.912 | | E(DIHE)=1079.601 E(IMPR)=188.141 E(VDW )=781.196 E(ELEC)=-23723.595 | | E(HARM)=1536.523 E(CDIH)=13.173 E(NCS )=0.000 E(NOE )=63.202 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=848.109 E(kin)=332.133 temperature=15.377 | | Etotal =608.024 grad(E)=1.276 E(BOND)=163.124 E(ANGL)=119.538 | | E(DIHE)=14.672 E(IMPR)=4.722 E(VDW )=84.059 E(ELEC)=170.613 | | E(HARM)=305.263 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=3.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68479 3.29179 -12.18711 velocity [A/ps] : 0.00285 -0.00098 -0.03263 ang. mom. [amu A/ps] :-321042.17128 148342.04028-128245.36940 kin. ener. [Kcal/mol] : 0.46486 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: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2912 atoms have been selected out of 7246 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68479 3.29179 -12.18711 velocity [A/ps] : -0.03422 -0.01689 -0.00106 ang. mom. [amu A/ps] : -37502.63039 129773.46673 -59497.76212 kin. ener. [Kcal/mol] : 0.63106 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68479 3.29179 -12.18711 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)=-8817.363 E(kin)=8620.919 temperature=399.139 | | Etotal =-17438.282 grad(E)=27.708 E(BOND)=2301.412 E(ANGL)=1753.406 | | E(DIHE)=1086.341 E(IMPR)=189.870 E(VDW )=800.346 E(ELEC)=-23658.674 | | E(HARM)=0.000 E(CDIH)=13.754 E(NCS )=0.000 E(NOE )=75.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4661.752 E(kin)=8451.949 temperature=391.316 | | Etotal =-13113.701 grad(E)=34.235 E(BOND)=3238.048 E(ANGL)=2431.944 | | E(DIHE)=1087.020 E(IMPR)=238.479 E(VDW )=604.049 E(ELEC)=-23078.084 | | E(HARM)=2280.621 E(CDIH)=16.183 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6396.646 E(kin)=7957.671 temperature=368.432 | | Etotal =-14354.317 grad(E)=32.592 E(BOND)=2931.308 E(ANGL)=2245.848 | | E(DIHE)=1086.601 E(IMPR)=208.945 E(VDW )=762.809 E(ELEC)=-23423.478 | | E(HARM)=1737.049 E(CDIH)=17.385 E(NCS )=0.000 E(NOE )=79.217 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1374.795 E(kin)=337.868 temperature=15.643 | | Etotal =1197.222 grad(E)=1.570 E(BOND)=217.563 E(ANGL)=185.277 | | E(DIHE)=1.293 E(IMPR)=16.669 E(VDW )=126.042 E(ELEC)=241.314 | | E(HARM)=744.595 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=4.967 | | 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 781378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4747.773 E(kin)=8654.533 temperature=400.695 | | Etotal =-13402.306 grad(E)=34.537 E(BOND)=3256.604 E(ANGL)=2527.063 | | E(DIHE)=1082.209 E(IMPR)=224.694 E(VDW )=862.397 E(ELEC)=-23439.684 | | E(HARM)=1991.508 E(CDIH)=16.703 E(NCS )=0.000 E(NOE )=76.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4629.566 E(kin)=8660.596 temperature=400.976 | | Etotal =-13290.162 grad(E)=34.359 E(BOND)=3211.728 E(ANGL)=2448.093 | | E(DIHE)=1084.118 E(IMPR)=227.669 E(VDW )=673.383 E(ELEC)=-23092.322 | | E(HARM)=2069.170 E(CDIH)=17.602 E(NCS )=0.000 E(NOE )=70.397 | | 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 50 steps ----------------------- | E(kin)+E(total)=59.627 E(kin)=98.839 temperature=4.576 | | Etotal =122.455 grad(E)=0.484 E(BOND)=124.431 E(ANGL)=79.976 | | E(DIHE)=3.377 E(IMPR)=7.510 E(VDW )=73.640 E(ELEC)=139.332 | | E(HARM)=72.901 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=8.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5513.106 E(kin)=8309.134 temperature=384.704 | | Etotal =-13822.239 grad(E)=33.476 E(BOND)=3071.518 E(ANGL)=2346.970 | | E(DIHE)=1085.360 E(IMPR)=218.307 E(VDW )=718.096 E(ELEC)=-23257.900 | | E(HARM)=1903.109 E(CDIH)=17.494 E(NCS )=0.000 E(NOE )=74.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1314.326 E(kin)=430.683 temperature=19.940 | | Etotal =1003.631 grad(E)=1.460 E(BOND)=225.981 E(ANGL)=174.893 | | E(DIHE)=2.843 E(IMPR)=15.962 E(VDW )=112.490 E(ELEC)=257.370 | | E(HARM)=554.477 E(CDIH)=5.230 E(NCS )=0.000 E(NOE )=8.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4836.517 E(kin)=8574.052 temperature=396.969 | | Etotal =-13410.568 grad(E)=33.769 E(BOND)=3127.592 E(ANGL)=2422.079 | | E(DIHE)=1102.056 E(IMPR)=227.459 E(VDW )=697.419 E(ELEC)=-23039.365 | | E(HARM)=1961.135 E(CDIH)=19.217 E(NCS )=0.000 E(NOE )=71.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4852.485 E(kin)=8650.128 temperature=400.492 | | Etotal =-13502.613 grad(E)=34.141 E(BOND)=3172.526 E(ANGL)=2390.881 | | E(DIHE)=1083.930 E(IMPR)=216.107 E(VDW )=796.505 E(ELEC)=-23224.646 | | E(HARM)=1963.610 E(CDIH)=17.826 E(NCS )=0.000 E(NOE )=80.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.646 E(kin)=104.307 temperature=4.829 | | Etotal =104.404 grad(E)=0.625 E(BOND)=84.788 E(ANGL)=67.533 | | E(DIHE)=9.046 E(IMPR)=11.149 E(VDW )=85.514 E(ELEC)=111.677 | | E(HARM)=20.342 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5292.899 E(kin)=8422.799 temperature=389.966 | | Etotal =-13715.697 grad(E)=33.697 E(BOND)=3105.187 E(ANGL)=2361.607 | | E(DIHE)=1084.883 E(IMPR)=217.574 E(VDW )=744.232 E(ELEC)=-23246.815 | | E(HARM)=1923.276 E(CDIH)=17.604 E(NCS )=0.000 E(NOE )=76.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1117.674 E(kin)=391.312 temperature=18.117 | | Etotal =835.375 grad(E)=1.284 E(BOND)=196.745 E(ANGL)=149.467 | | E(DIHE)=5.755 E(IMPR)=14.573 E(VDW )=110.633 E(ELEC)=220.369 | | E(HARM)=453.778 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=7.604 | | 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 781040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4874.134 E(kin)=8964.918 temperature=415.066 | | Etotal =-13839.053 grad(E)=33.201 E(BOND)=3028.149 E(ANGL)=2280.707 | | E(DIHE)=1102.228 E(IMPR)=210.910 E(VDW )=828.325 E(ELEC)=-23227.066 | | E(HARM)=1849.643 E(CDIH)=12.571 E(NCS )=0.000 E(NOE )=75.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4733.769 E(kin)=8655.176 temperature=400.725 | | Etotal =-13388.945 grad(E)=34.286 E(BOND)=3191.841 E(ANGL)=2428.715 | | E(DIHE)=1104.493 E(IMPR)=214.833 E(VDW )=723.325 E(ELEC)=-23156.858 | | E(HARM)=2006.825 E(CDIH)=16.227 E(NCS )=0.000 E(NOE )=81.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.676 E(kin)=110.899 temperature=5.134 | | Etotal =132.043 grad(E)=0.499 E(BOND)=107.572 E(ANGL)=56.615 | | E(DIHE)=8.948 E(IMPR)=4.317 E(VDW )=53.305 E(ELEC)=104.287 | | E(HARM)=67.684 E(CDIH)=5.341 E(NCS )=0.000 E(NOE )=10.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5153.116 E(kin)=8480.893 temperature=392.656 | | Etotal =-13634.009 grad(E)=33.845 E(BOND)=3126.851 E(ANGL)=2378.384 | | E(DIHE)=1089.786 E(IMPR)=216.889 E(VDW )=739.005 E(ELEC)=-23224.326 | | E(HARM)=1944.163 E(CDIH)=17.260 E(NCS )=0.000 E(NOE )=77.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=998.076 E(kin)=357.831 temperature=16.567 | | Etotal =740.113 grad(E)=1.168 E(BOND)=182.571 E(ANGL)=135.651 | | E(DIHE)=10.815 E(IMPR)=12.858 E(VDW )=99.861 E(ELEC)=201.638 | | E(HARM)=396.093 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=8.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68605 3.28980 -12.18908 velocity [A/ps] : 0.00000 0.01828 -0.01852 ang. mom. [amu A/ps] : -32640.90443 102996.84779 149568.73634 kin. ener. [Kcal/mol] : 0.29323 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: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2912 atoms have been selected out of 7246 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68605 3.28980 -12.18908 velocity [A/ps] : -0.01560 0.01733 -0.01677 ang. mom. [amu A/ps] : 150453.86471 79042.10703 -309.20594 kin. ener. [Kcal/mol] : 0.35720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68605 3.28980 -12.18908 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)=-4928.431 E(kin)=10760.264 temperature=498.189 | | Etotal =-15688.695 grad(E)=32.680 E(BOND)=3028.149 E(ANGL)=2280.707 | | E(DIHE)=1102.228 E(IMPR)=210.910 E(VDW )=828.325 E(ELEC)=-23227.066 | | E(HARM)=0.000 E(CDIH)=12.571 E(NCS )=0.000 E(NOE )=75.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-111.233 E(kin)=10527.336 temperature=487.404 | | Etotal =-10638.569 grad(E)=38.232 E(BOND)=4023.594 E(ANGL)=2977.359 | | E(DIHE)=1100.045 E(IMPR)=243.841 E(VDW )=547.741 E(ELEC)=-22471.656 | | E(HARM)=2854.235 E(CDIH)=14.085 E(NCS )=0.000 E(NOE )=72.188 | | 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)=-2192.994 E(kin)=10004.153 temperature=463.181 | | Etotal =-12197.147 grad(E)=36.812 E(BOND)=3662.475 E(ANGL)=2765.704 | | E(DIHE)=1097.477 E(IMPR)=218.462 E(VDW )=754.319 E(ELEC)=-22935.038 | | E(HARM)=2126.894 E(CDIH)=18.936 E(NCS )=0.000 E(NOE )=93.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1631.379 E(kin)=377.673 temperature=17.486 | | Etotal =1465.918 grad(E)=1.555 E(BOND)=263.310 E(ANGL)=179.932 | | E(DIHE)=6.518 E(IMPR)=16.361 E(VDW )=171.331 E(ELEC)=318.246 | | E(HARM)=942.122 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=12.406 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-206.216 E(kin)=10795.802 temperature=499.834 | | Etotal =-11002.017 grad(E)=39.195 E(BOND)=4121.442 E(ANGL)=3095.165 | | E(DIHE)=1080.351 E(IMPR)=232.113 E(VDW )=787.267 E(ELEC)=-22883.907 | | E(HARM)=2459.240 E(CDIH)=18.419 E(NCS )=0.000 E(NOE )=87.892 | | 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)=-59.558 E(kin)=10826.682 temperature=501.264 | | Etotal =-10886.239 grad(E)=38.723 E(BOND)=3992.602 E(ANGL)=3006.168 | | E(DIHE)=1098.142 E(IMPR)=238.961 E(VDW )=686.453 E(ELEC)=-22550.294 | | E(HARM)=2538.538 E(CDIH)=21.101 E(NCS )=0.000 E(NOE )=82.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.320 E(kin)=148.883 temperature=6.893 | | Etotal =179.796 grad(E)=0.596 E(BOND)=115.796 E(ANGL)=86.133 | | E(DIHE)=6.748 E(IMPR)=5.651 E(VDW )=81.819 E(ELEC)=113.860 | | E(HARM)=118.227 E(CDIH)=7.048 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1126.276 E(kin)=10415.417 temperature=482.223 | | Etotal =-11541.693 grad(E)=37.768 E(BOND)=3827.539 E(ANGL)=2885.936 | | E(DIHE)=1097.810 E(IMPR)=228.711 E(VDW )=720.386 E(ELEC)=-22742.666 | | E(HARM)=2332.716 E(CDIH)=20.019 E(NCS )=0.000 E(NOE )=87.856 | | 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 100 steps ----------------------- | E(kin)+E(total)=1572.530 E(kin)=501.538 temperature=23.221 | | Etotal =1232.980 grad(E)=1.517 E(BOND)=261.948 E(ANGL)=185.345 | | E(DIHE)=6.642 E(IMPR)=15.964 E(VDW )=138.477 E(ELEC)=306.805 | | E(HARM)=702.245 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=11.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-335.227 E(kin)=10609.785 temperature=491.222 | | Etotal =-10945.013 grad(E)=38.928 E(BOND)=3948.949 E(ANGL)=3077.704 | | E(DIHE)=1107.582 E(IMPR)=235.184 E(VDW )=710.102 E(ELEC)=-22606.706 | | E(HARM)=2452.011 E(CDIH)=25.766 E(NCS )=0.000 E(NOE )=104.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-342.047 E(kin)=10814.653 temperature=500.707 | | Etotal =-11156.700 grad(E)=38.460 E(BOND)=3944.858 E(ANGL)=2966.877 | | E(DIHE)=1095.744 E(IMPR)=234.716 E(VDW )=828.289 E(ELEC)=-22771.362 | | E(HARM)=2433.781 E(CDIH)=20.032 E(NCS )=0.000 E(NOE )=90.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.344 E(kin)=123.290 temperature=5.708 | | Etotal =120.583 grad(E)=0.554 E(BOND)=107.026 E(ANGL)=76.052 | | E(DIHE)=6.142 E(IMPR)=8.993 E(VDW )=49.125 E(ELEC)=90.620 | | E(HARM)=20.934 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=10.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-864.866 E(kin)=10548.496 temperature=488.384 | | Etotal =-11413.362 grad(E)=37.999 E(BOND)=3866.645 E(ANGL)=2912.916 | | E(DIHE)=1097.121 E(IMPR)=230.713 E(VDW )=756.354 E(ELEC)=-22752.231 | | E(HARM)=2366.404 E(CDIH)=20.023 E(NCS )=0.000 E(NOE )=88.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1336.482 E(kin)=456.268 temperature=21.125 | | Etotal =1025.319 grad(E)=1.320 E(BOND)=229.393 E(ANGL)=162.129 | | E(DIHE)=6.553 E(IMPR)=14.314 E(VDW )=127.184 E(ELEC)=256.268 | | E(HARM)=575.484 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=10.985 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-409.032 E(kin)=11164.575 temperature=516.908 | | Etotal =-11573.607 grad(E)=37.189 E(BOND)=3769.718 E(ANGL)=2860.981 | | E(DIHE)=1110.509 E(IMPR)=215.662 E(VDW )=707.454 E(ELEC)=-22710.599 | | E(HARM)=2362.219 E(CDIH)=19.134 E(NCS )=0.000 E(NOE )=91.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-299.403 E(kin)=10822.115 temperature=501.052 | | Etotal =-11121.518 grad(E)=38.498 E(BOND)=3946.624 E(ANGL)=2964.959 | | E(DIHE)=1110.532 E(IMPR)=230.800 E(VDW )=683.379 E(ELEC)=-22641.087 | | E(HARM)=2469.293 E(CDIH)=18.921 E(NCS )=0.000 E(NOE )=95.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.084 E(kin)=110.148 temperature=5.100 | | Etotal =128.562 grad(E)=0.568 E(BOND)=109.721 E(ANGL)=87.750 | | E(DIHE)=5.706 E(IMPR)=5.504 E(VDW )=24.719 E(ELEC)=91.329 | | E(HARM)=39.638 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=5.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-723.500 E(kin)=10616.901 temperature=491.551 | | Etotal =-11340.401 grad(E)=38.124 E(BOND)=3886.640 E(ANGL)=2925.927 | | E(DIHE)=1100.474 E(IMPR)=230.735 E(VDW )=738.110 E(ELEC)=-22724.445 | | E(HARM)=2392.127 E(CDIH)=19.747 E(NCS )=0.000 E(NOE )=90.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1183.197 E(kin)=416.180 temperature=19.269 | | Etotal =899.200 grad(E)=1.197 E(BOND)=208.986 E(ANGL)=148.819 | | E(DIHE)=8.606 E(IMPR)=12.698 E(VDW )=115.252 E(ELEC)=231.639 | | E(HARM)=500.763 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=10.269 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : -0.00277 -0.03597 0.01272 ang. mom. [amu A/ps] :-518838.89529-165417.72847 -95362.96120 kin. ener. [Kcal/mol] : 0.63344 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: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7246 SELRPN: 0 atoms have been selected out of 7246 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.00426 -0.00079 0.02315 ang. mom. [amu A/ps] :-317495.17277-134919.23704 247207.04703 kin. ener. [Kcal/mol] : 0.24018 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 20770 exclusions, 7575 interactions(1-4) and 13195 GB exclusions NBONDS: found 781868 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)=-1025.569 E(kin)=10689.238 temperature=494.900 | | Etotal =-11714.807 grad(E)=36.742 E(BOND)=3769.718 E(ANGL)=2860.981 | | E(DIHE)=3331.527 E(IMPR)=215.662 E(VDW )=707.454 E(ELEC)=-22710.599 | | E(HARM)=0.000 E(CDIH)=19.134 E(NCS )=0.000 E(NOE )=91.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-309.705 E(kin)=10929.041 temperature=506.003 | | Etotal =-11238.746 grad(E)=37.525 E(BOND)=3682.728 E(ANGL)=3192.321 | | E(DIHE)=2891.034 E(IMPR)=266.036 E(VDW )=580.435 E(ELEC)=-21998.314 | | E(HARM)=0.000 E(CDIH)=21.637 E(NCS )=0.000 E(NOE )=125.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-547.665 E(kin)=10718.323 temperature=496.247 | | Etotal =-11265.988 grad(E)=37.364 E(BOND)=3790.445 E(ANGL)=3049.680 | | E(DIHE)=3061.983 E(IMPR)=250.097 E(VDW )=770.408 E(ELEC)=-22320.218 | | E(HARM)=0.000 E(CDIH)=28.712 E(NCS )=0.000 E(NOE )=102.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=257.265 E(kin)=128.771 temperature=5.962 | | Etotal =240.744 grad(E)=0.382 E(BOND)=113.323 E(ANGL)=114.437 | | E(DIHE)=121.604 E(IMPR)=11.761 E(VDW )=106.053 E(ELEC)=265.422 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=8.202 | | 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 782761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-785.963 E(kin)=10725.366 temperature=496.573 | | Etotal =-11511.329 grad(E)=37.814 E(BOND)=3697.345 E(ANGL)=3233.302 | | E(DIHE)=2782.893 E(IMPR)=308.798 E(VDW )=324.570 E(ELEC)=-21991.568 | | E(HARM)=0.000 E(CDIH)=33.783 E(NCS )=0.000 E(NOE )=99.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-641.519 E(kin)=10856.769 temperature=502.657 | | Etotal =-11498.288 grad(E)=37.207 E(BOND)=3734.126 E(ANGL)=3152.620 | | E(DIHE)=2807.515 E(IMPR)=290.455 E(VDW )=377.208 E(ELEC)=-22016.803 | | E(HARM)=0.000 E(CDIH)=27.087 E(NCS )=0.000 E(NOE )=129.505 | | 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)=139.916 E(kin)=96.960 temperature=4.489 | | Etotal =133.644 grad(E)=0.324 E(BOND)=104.346 E(ANGL)=48.926 | | E(DIHE)=31.795 E(IMPR)=11.154 E(VDW )=100.491 E(ELEC)=66.622 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=15.616 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-594.592 E(kin)=10787.546 temperature=499.452 | | Etotal =-11382.138 grad(E)=37.286 E(BOND)=3762.285 E(ANGL)=3101.150 | | E(DIHE)=2934.749 E(IMPR)=270.276 E(VDW )=573.808 E(ELEC)=-22168.510 | | E(HARM)=0.000 E(CDIH)=27.899 E(NCS )=0.000 E(NOE )=116.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.327 E(kin)=133.355 temperature=6.174 | | Etotal =226.715 grad(E)=0.363 E(BOND)=112.508 E(ANGL)=101.951 | | E(DIHE)=155.202 E(IMPR)=23.207 E(VDW )=222.091 E(ELEC)=245.884 | | E(HARM)=0.000 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=18.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 790490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1059.151 E(kin)=10877.516 temperature=503.617 | | Etotal =-11936.667 grad(E)=36.842 E(BOND)=3505.224 E(ANGL)=3293.721 | | E(DIHE)=2747.209 E(IMPR)=340.062 E(VDW )=534.665 E(ELEC)=-22512.523 | | E(HARM)=0.000 E(CDIH)=23.111 E(NCS )=0.000 E(NOE )=131.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-928.578 E(kin)=10834.464 temperature=501.624 | | Etotal =-11763.042 grad(E)=36.925 E(BOND)=3689.752 E(ANGL)=3222.088 | | E(DIHE)=2757.820 E(IMPR)=321.481 E(VDW )=438.448 E(ELEC)=-22343.286 | | E(HARM)=0.000 E(CDIH)=26.263 E(NCS )=0.000 E(NOE )=124.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.793 E(kin)=84.699 temperature=3.921 | | Etotal =115.895 grad(E)=0.344 E(BOND)=89.991 E(ANGL)=59.284 | | E(DIHE)=16.201 E(IMPR)=7.098 E(VDW )=69.682 E(ELEC)=171.220 | | E(HARM)=0.000 E(CDIH)=4.593 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 150 steps ----------------------------- | E(kin)+E(total)=-705.921 E(kin)=10803.185 temperature=500.176 | | Etotal =-11509.106 grad(E)=37.165 E(BOND)=3738.107 E(ANGL)=3141.462 | | E(DIHE)=2875.773 E(IMPR)=287.344 E(VDW )=528.688 E(ELEC)=-22226.769 | | E(HARM)=0.000 E(CDIH)=27.354 E(NCS )=0.000 E(NOE )=118.935 | | 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)=238.787 E(kin)=121.392 temperature=5.620 | | Etotal =266.431 grad(E)=0.395 E(BOND)=110.939 E(ANGL)=106.541 | | E(DIHE)=151.995 E(IMPR)=30.960 E(VDW )=196.400 E(ELEC)=238.466 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=16.227 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 792721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1325.978 E(kin)=10810.757 temperature=500.526 | | Etotal =-12136.736 grad(E)=36.596 E(BOND)=3575.276 E(ANGL)=3177.594 | | E(DIHE)=2674.932 E(IMPR)=303.479 E(VDW )=450.403 E(ELEC)=-22490.336 | | E(HARM)=0.000 E(CDIH)=34.387 E(NCS )=0.000 E(NOE )=137.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1256.538 E(kin)=10832.743 temperature=501.544 | | Etotal =-12089.280 grad(E)=36.584 E(BOND)=3637.645 E(ANGL)=3223.587 | | E(DIHE)=2714.523 E(IMPR)=313.339 E(VDW )=493.170 E(ELEC)=-22625.400 | | E(HARM)=0.000 E(CDIH)=28.443 E(NCS )=0.000 E(NOE )=125.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.607 E(kin)=106.644 temperature=4.938 | | Etotal =132.072 grad(E)=0.419 E(BOND)=101.854 E(ANGL)=55.692 | | E(DIHE)=29.380 E(IMPR)=15.785 E(VDW )=19.019 E(ELEC)=70.639 | | E(HARM)=0.000 E(CDIH)=5.053 E(NCS )=0.000 E(NOE )=8.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-843.575 E(kin)=10810.574 temperature=500.518 | | Etotal =-11654.149 grad(E)=37.020 E(BOND)=3712.992 E(ANGL)=3161.994 | | E(DIHE)=2835.460 E(IMPR)=293.843 E(VDW )=519.808 E(ELEC)=-22326.427 | | E(HARM)=0.000 E(CDIH)=27.626 E(NCS )=0.000 E(NOE )=120.554 | | 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 200 steps ----------------------- | E(kin)+E(total)=319.754 E(kin)=118.571 temperature=5.490 | | Etotal =347.438 grad(E)=0.474 E(BOND)=117.117 E(ANGL)=102.729 | | E(DIHE)=149.726 E(IMPR)=30.131 E(VDW )=171.046 E(ELEC)=271.463 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=14.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1518.412 E(kin)=10780.201 temperature=499.112 | | Etotal =-12298.613 grad(E)=36.435 E(BOND)=3580.047 E(ANGL)=3263.742 | | E(DIHE)=2725.072 E(IMPR)=335.084 E(VDW )=465.154 E(ELEC)=-22807.687 | | E(HARM)=0.000 E(CDIH)=26.550 E(NCS )=0.000 E(NOE )=113.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1414.826 E(kin)=10821.079 temperature=501.004 | | Etotal =-12235.906 grad(E)=36.419 E(BOND)=3608.070 E(ANGL)=3261.229 | | E(DIHE)=2704.157 E(IMPR)=324.830 E(VDW )=486.962 E(ELEC)=-22770.689 | | E(HARM)=0.000 E(CDIH)=31.177 E(NCS )=0.000 E(NOE )=118.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.989 E(kin)=74.243 temperature=3.437 | | Etotal =100.167 grad(E)=0.332 E(BOND)=83.547 E(ANGL)=59.659 | | E(DIHE)=11.495 E(IMPR)=14.086 E(VDW )=55.334 E(ELEC)=123.910 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=12.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-957.825 E(kin)=10812.675 temperature=500.615 | | Etotal =-11770.501 grad(E)=36.900 E(BOND)=3692.007 E(ANGL)=3181.841 | | E(DIHE)=2809.200 E(IMPR)=300.040 E(VDW )=513.239 E(ELEC)=-22415.279 | | E(HARM)=0.000 E(CDIH)=28.337 E(NCS )=0.000 E(NOE )=120.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=367.221 E(kin)=111.209 temperature=5.149 | | Etotal =390.804 grad(E)=0.509 E(BOND)=118.872 E(ANGL)=103.586 | | E(DIHE)=143.942 E(IMPR)=30.325 E(VDW )=155.533 E(ELEC)=305.947 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=14.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 812041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 816182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1700.308 E(kin)=10807.656 temperature=500.383 | | Etotal =-12507.964 grad(E)=35.795 E(BOND)=3638.431 E(ANGL)=3146.536 | | E(DIHE)=2665.882 E(IMPR)=312.763 E(VDW )=605.743 E(ELEC)=-23007.219 | | E(HARM)=0.000 E(CDIH)=25.774 E(NCS )=0.000 E(NOE )=104.125 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1616.162 E(kin)=10820.551 temperature=500.980 | | Etotal =-12436.712 grad(E)=36.194 E(BOND)=3574.994 E(ANGL)=3240.918 | | E(DIHE)=2699.520 E(IMPR)=324.665 E(VDW )=543.463 E(ELEC)=-22963.519 | | E(HARM)=0.000 E(CDIH)=29.063 E(NCS )=0.000 E(NOE )=114.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.974 E(kin)=67.514 temperature=3.126 | | Etotal =87.459 grad(E)=0.312 E(BOND)=95.040 E(ANGL)=42.956 | | E(DIHE)=24.623 E(IMPR)=11.750 E(VDW )=45.151 E(ELEC)=84.760 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=3.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1067.548 E(kin)=10813.988 temperature=500.676 | | Etotal =-11881.536 grad(E)=36.782 E(BOND)=3672.505 E(ANGL)=3191.687 | | E(DIHE)=2790.920 E(IMPR)=304.144 E(VDW )=518.276 E(ELEC)=-22506.653 | | E(HARM)=0.000 E(CDIH)=28.458 E(NCS )=0.000 E(NOE )=119.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=416.212 E(kin)=105.235 temperature=4.872 | | Etotal =436.110 grad(E)=0.549 E(BOND)=123.218 E(ANGL)=98.661 | | E(DIHE)=137.978 E(IMPR)=29.556 E(VDW )=143.615 E(ELEC)=347.772 | | E(HARM)=0.000 E(CDIH)=5.932 E(NCS )=0.000 E(NOE )=13.569 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 822275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1766.154 E(kin)=10832.845 temperature=501.549 | | Etotal =-12598.999 grad(E)=36.296 E(BOND)=3660.910 E(ANGL)=3176.132 | | E(DIHE)=2683.914 E(IMPR)=328.401 E(VDW )=520.345 E(ELEC)=-23109.661 | | E(HARM)=0.000 E(CDIH)=35.092 E(NCS )=0.000 E(NOE )=105.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1740.859 E(kin)=10810.073 temperature=500.495 | | Etotal =-12550.932 grad(E)=36.138 E(BOND)=3567.831 E(ANGL)=3211.581 | | E(DIHE)=2670.045 E(IMPR)=319.892 E(VDW )=535.128 E(ELEC)=-23002.710 | | E(HARM)=0.000 E(CDIH)=33.163 E(NCS )=0.000 E(NOE )=114.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.508 E(kin)=54.678 temperature=2.532 | | Etotal =68.026 grad(E)=0.190 E(BOND)=71.687 E(ANGL)=50.469 | | E(DIHE)=9.156 E(IMPR)=12.009 E(VDW )=69.422 E(ELEC)=60.078 | | E(HARM)=0.000 E(CDIH)=6.026 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 350 steps ----------------------------- | E(kin)+E(total)=-1163.735 E(kin)=10813.429 temperature=500.650 | | Etotal =-11977.164 grad(E)=36.690 E(BOND)=3657.552 E(ANGL)=3194.529 | | E(DIHE)=2773.652 E(IMPR)=306.394 E(VDW )=520.684 E(ELEC)=-22577.518 | | E(HARM)=0.000 E(CDIH)=29.130 E(NCS )=0.000 E(NOE )=118.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=452.032 E(kin)=99.606 temperature=4.612 | | Etotal =467.494 grad(E)=0.561 E(BOND)=122.839 E(ANGL)=93.573 | | E(DIHE)=134.607 E(IMPR)=28.280 E(VDW )=135.654 E(ELEC)=366.490 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=12.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 831302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 835703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 838111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 840148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2003.629 E(kin)=10860.407 temperature=502.825 | | Etotal =-12864.036 grad(E)=35.939 E(BOND)=3643.528 E(ANGL)=3177.725 | | E(DIHE)=2701.592 E(IMPR)=315.601 E(VDW )=619.514 E(ELEC)=-23446.069 | | E(HARM)=0.000 E(CDIH)=21.815 E(NCS )=0.000 E(NOE )=102.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1901.439 E(kin)=10829.476 temperature=501.393 | | Etotal =-12730.915 grad(E)=36.045 E(BOND)=3545.505 E(ANGL)=3195.209 | | E(DIHE)=2698.294 E(IMPR)=325.365 E(VDW )=566.370 E(ELEC)=-23202.697 | | E(HARM)=0.000 E(CDIH)=28.038 E(NCS )=0.000 E(NOE )=112.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.841 E(kin)=54.211 temperature=2.510 | | Etotal =69.827 grad(E)=0.180 E(BOND)=66.302 E(ANGL)=36.372 | | E(DIHE)=7.799 E(IMPR)=6.720 E(VDW )=31.626 E(ELEC)=83.565 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=11.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1255.948 E(kin)=10815.435 temperature=500.743 | | Etotal =-12071.383 grad(E)=36.609 E(BOND)=3643.546 E(ANGL)=3194.614 | | E(DIHE)=2764.232 E(IMPR)=308.765 E(VDW )=526.395 E(ELEC)=-22655.665 | | E(HARM)=0.000 E(CDIH)=28.993 E(NCS )=0.000 E(NOE )=117.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=488.545 E(kin)=95.272 temperature=4.411 | | Etotal =503.966 grad(E)=0.570 E(BOND)=122.987 E(ANGL)=88.469 | | E(DIHE)=128.386 E(IMPR)=27.291 E(VDW )=128.278 E(ELEC)=401.432 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=12.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 842279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 844692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 847172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 849382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 851844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2317.169 E(kin)=10804.555 temperature=500.239 | | Etotal =-13121.724 grad(E)=35.529 E(BOND)=3557.055 E(ANGL)=3202.705 | | E(DIHE)=2705.156 E(IMPR)=312.950 E(VDW )=503.335 E(ELEC)=-23530.436 | | E(HARM)=0.000 E(CDIH)=19.289 E(NCS )=0.000 E(NOE )=108.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2201.754 E(kin)=10835.697 temperature=501.681 | | Etotal =-13037.450 grad(E)=35.746 E(BOND)=3504.258 E(ANGL)=3204.309 | | E(DIHE)=2683.482 E(IMPR)=313.411 E(VDW )=497.356 E(ELEC)=-23380.635 | | E(HARM)=0.000 E(CDIH)=24.822 E(NCS )=0.000 E(NOE )=115.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.150 E(kin)=43.182 temperature=1.999 | | Etotal =93.046 grad(E)=0.226 E(BOND)=72.346 E(ANGL)=40.553 | | E(DIHE)=11.065 E(IMPR)=6.400 E(VDW )=40.472 E(ELEC)=80.683 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=5.375 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1361.038 E(kin)=10817.686 temperature=500.847 | | Etotal =-12178.724 grad(E)=36.514 E(BOND)=3628.069 E(ANGL)=3195.691 | | E(DIHE)=2755.260 E(IMPR)=309.282 E(VDW )=523.168 E(ELEC)=-22736.218 | | E(HARM)=0.000 E(CDIH)=28.530 E(NCS )=0.000 E(NOE )=117.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=549.161 E(kin)=91.192 temperature=4.222 | | Etotal =564.713 grad(E)=0.607 E(BOND)=126.265 E(ANGL)=84.552 | | E(DIHE)=123.730 E(IMPR)=25.859 E(VDW )=122.033 E(ELEC)=442.577 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=12.205 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 853954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 856749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 859783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 862147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2308.835 E(kin)=10812.444 temperature=500.604 | | Etotal =-13121.278 grad(E)=35.680 E(BOND)=3563.812 E(ANGL)=3190.334 | | E(DIHE)=2669.664 E(IMPR)=331.553 E(VDW )=495.990 E(ELEC)=-23505.355 | | E(HARM)=0.000 E(CDIH)=27.503 E(NCS )=0.000 E(NOE )=105.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2350.094 E(kin)=10798.008 temperature=499.936 | | Etotal =-13148.102 grad(E)=35.634 E(BOND)=3488.594 E(ANGL)=3176.253 | | E(DIHE)=2671.147 E(IMPR)=320.054 E(VDW )=518.872 E(ELEC)=-23477.804 | | E(HARM)=0.000 E(CDIH)=27.214 E(NCS )=0.000 E(NOE )=127.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.506 E(kin)=40.320 temperature=1.867 | | Etotal =49.403 grad(E)=0.185 E(BOND)=68.510 E(ANGL)=51.499 | | E(DIHE)=13.587 E(IMPR)=7.329 E(VDW )=30.319 E(ELEC)=62.853 | | E(HARM)=0.000 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=12.141 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1459.943 E(kin)=10815.718 temperature=500.756 | | Etotal =-12275.662 grad(E)=36.426 E(BOND)=3614.122 E(ANGL)=3193.747 | | E(DIHE)=2746.849 E(IMPR)=310.359 E(VDW )=522.738 E(ELEC)=-22810.376 | | E(HARM)=0.000 E(CDIH)=28.398 E(NCS )=0.000 E(NOE )=118.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=599.623 E(kin)=87.646 temperature=4.058 | | Etotal =609.776 grad(E)=0.636 E(BOND)=128.720 E(ANGL)=82.057 | | E(DIHE)=120.139 E(IMPR)=24.853 E(VDW )=116.174 E(ELEC)=475.582 | | E(HARM)=0.000 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=12.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 864657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2515.475 E(kin)=10749.468 temperature=497.689 | | Etotal =-13264.943 grad(E)=35.880 E(BOND)=3591.955 E(ANGL)=3071.480 | | E(DIHE)=2685.776 E(IMPR)=323.583 E(VDW )=330.064 E(ELEC)=-23399.450 | | E(HARM)=0.000 E(CDIH)=37.966 E(NCS )=0.000 E(NOE )=93.684 | | 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)=-2397.368 E(kin)=10824.600 temperature=501.167 | | Etotal =-13221.968 grad(E)=35.648 E(BOND)=3500.428 E(ANGL)=3160.027 | | E(DIHE)=2674.169 E(IMPR)=318.651 E(VDW )=429.606 E(ELEC)=-23437.279 | | E(HARM)=0.000 E(CDIH)=26.679 E(NCS )=0.000 E(NOE )=105.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.736 E(kin)=57.664 temperature=2.670 | | Etotal =80.472 grad(E)=0.253 E(BOND)=66.658 E(ANGL)=58.456 | | E(DIHE)=4.629 E(IMPR)=4.912 E(VDW )=67.284 E(ELEC)=57.203 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=9.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1545.164 E(kin)=10816.526 temperature=500.793 | | Etotal =-12361.689 grad(E)=36.355 E(BOND)=3603.786 E(ANGL)=3190.682 | | E(DIHE)=2740.241 E(IMPR)=311.113 E(VDW )=514.272 E(ELEC)=-22867.367 | | E(HARM)=0.000 E(CDIH)=28.242 E(NCS )=0.000 E(NOE )=117.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=632.281 E(kin)=85.394 temperature=3.954 | | Etotal =642.356 grad(E)=0.651 E(BOND)=128.588 E(ANGL)=80.783 | | E(DIHE)=116.447 E(IMPR)=23.862 E(VDW )=115.749 E(ELEC)=488.256 | | E(HARM)=0.000 E(CDIH)=6.121 E(NCS )=0.000 E(NOE )=12.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 876252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2613.903 E(kin)=10856.237 temperature=502.632 | | Etotal =-13470.140 grad(E)=35.356 E(BOND)=3459.590 E(ANGL)=3104.090 | | E(DIHE)=2687.691 E(IMPR)=335.114 E(VDW )=457.932 E(ELEC)=-23645.066 | | E(HARM)=0.000 E(CDIH)=32.948 E(NCS )=0.000 E(NOE )=97.562 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2583.399 E(kin)=10812.794 temperature=500.621 | | Etotal =-13396.193 grad(E)=35.488 E(BOND)=3475.313 E(ANGL)=3132.219 | | E(DIHE)=2696.348 E(IMPR)=343.259 E(VDW )=353.008 E(ELEC)=-23523.770 | | E(HARM)=0.000 E(CDIH)=25.935 E(NCS )=0.000 E(NOE )=101.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.406 E(kin)=55.111 temperature=2.552 | | Etotal =60.767 grad(E)=0.272 E(BOND)=68.468 E(ANGL)=53.052 | | E(DIHE)=6.981 E(IMPR)=8.749 E(VDW )=41.348 E(ELEC)=87.778 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=10.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1631.683 E(kin)=10816.215 temperature=500.779 | | Etotal =-12447.898 grad(E)=36.283 E(BOND)=3593.080 E(ANGL)=3185.810 | | E(DIHE)=2736.584 E(IMPR)=313.792 E(VDW )=500.833 E(ELEC)=-22922.068 | | E(HARM)=0.000 E(CDIH)=28.050 E(NCS )=0.000 E(NOE )=116.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=670.017 E(kin)=83.299 temperature=3.857 | | Etotal =678.450 grad(E)=0.672 E(BOND)=129.647 E(ANGL)=80.484 | | E(DIHE)=112.165 E(IMPR)=24.642 E(VDW )=120.044 E(ELEC)=502.078 | | E(HARM)=0.000 E(CDIH)=6.143 E(NCS )=0.000 E(NOE )=13.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 885958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 890321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2545.023 E(kin)=10836.745 temperature=501.730 | | Etotal =-13381.768 grad(E)=35.670 E(BOND)=3502.998 E(ANGL)=3129.890 | | E(DIHE)=2670.123 E(IMPR)=308.582 E(VDW )=481.529 E(ELEC)=-23624.832 | | E(HARM)=0.000 E(CDIH)=34.548 E(NCS )=0.000 E(NOE )=115.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.580 E(kin)=10792.898 temperature=499.699 | | Etotal =-13383.477 grad(E)=35.470 E(BOND)=3461.916 E(ANGL)=3135.300 | | E(DIHE)=2666.781 E(IMPR)=335.016 E(VDW )=506.477 E(ELEC)=-23617.795 | | E(HARM)=0.000 E(CDIH)=30.273 E(NCS )=0.000 E(NOE )=98.554 | | 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)=46.663 E(kin)=57.776 temperature=2.675 | | Etotal =71.368 grad(E)=0.233 E(BOND)=66.109 E(ANGL)=36.235 | | E(DIHE)=7.245 E(IMPR)=8.858 E(VDW )=19.870 E(ELEC)=54.654 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=7.211 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1705.445 E(kin)=10814.421 temperature=500.696 | | Etotal =-12519.866 grad(E)=36.220 E(BOND)=3582.990 E(ANGL)=3181.925 | | E(DIHE)=2731.214 E(IMPR)=315.424 E(VDW )=501.267 E(ELEC)=-22975.585 | | E(HARM)=0.000 E(CDIH)=28.221 E(NCS )=0.000 E(NOE )=114.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=692.710 E(kin)=81.855 temperature=3.790 | | Etotal =698.163 grad(E)=0.684 E(BOND)=130.664 E(ANGL)=79.130 | | E(DIHE)=109.377 E(IMPR)=24.466 E(VDW )=115.475 E(ELEC)=517.002 | | E(HARM)=0.000 E(CDIH)=6.151 E(NCS )=0.000 E(NOE )=13.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 899350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2574.980 E(kin)=10752.568 temperature=497.832 | | Etotal =-13327.548 grad(E)=35.643 E(BOND)=3491.875 E(ANGL)=3140.413 | | E(DIHE)=2651.101 E(IMPR)=322.528 E(VDW )=380.418 E(ELEC)=-23464.785 | | E(HARM)=0.000 E(CDIH)=40.222 E(NCS )=0.000 E(NOE )=110.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2555.405 E(kin)=10800.982 temperature=500.074 | | Etotal =-13356.387 grad(E)=35.441 E(BOND)=3461.913 E(ANGL)=3156.456 | | E(DIHE)=2664.374 E(IMPR)=307.765 E(VDW )=455.697 E(ELEC)=-23540.938 | | E(HARM)=0.000 E(CDIH)=31.999 E(NCS )=0.000 E(NOE )=106.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.583 E(kin)=59.440 temperature=2.752 | | Etotal =69.111 grad(E)=0.249 E(BOND)=54.048 E(ANGL)=38.271 | | E(DIHE)=10.954 E(IMPR)=7.207 E(VDW )=26.547 E(ELEC)=57.352 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=8.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1766.156 E(kin)=10813.461 temperature=500.652 | | Etotal =-12579.617 grad(E)=36.165 E(BOND)=3574.342 E(ANGL)=3180.105 | | E(DIHE)=2726.440 E(IMPR)=314.877 E(VDW )=498.012 E(ELEC)=-23015.967 | | E(HARM)=0.000 E(CDIH)=28.491 E(NCS )=0.000 E(NOE )=114.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=702.575 E(kin)=80.536 temperature=3.729 | | Etotal =706.661 grad(E)=0.692 E(BOND)=130.517 E(ANGL)=77.214 | | E(DIHE)=106.835 E(IMPR)=23.736 E(VDW )=112.117 E(ELEC)=519.262 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=13.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 902487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 907859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2425.625 E(kin)=10834.949 temperature=501.646 | | Etotal =-13260.574 grad(E)=35.269 E(BOND)=3464.561 E(ANGL)=3212.051 | | E(DIHE)=2678.749 E(IMPR)=317.039 E(VDW )=319.417 E(ELEC)=-23384.274 | | E(HARM)=0.000 E(CDIH)=38.276 E(NCS )=0.000 E(NOE )=93.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.132 E(kin)=10781.515 temperature=499.172 | | Etotal =-13219.648 grad(E)=35.490 E(BOND)=3465.195 E(ANGL)=3173.896 | | E(DIHE)=2665.586 E(IMPR)=328.367 E(VDW )=425.313 E(ELEC)=-23423.148 | | E(HARM)=0.000 E(CDIH)=32.407 E(NCS )=0.000 E(NOE )=112.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.138 E(kin)=65.054 temperature=3.012 | | Etotal =90.975 grad(E)=0.248 E(BOND)=59.611 E(ANGL)=39.954 | | E(DIHE)=12.014 E(IMPR)=7.361 E(VDW )=65.822 E(ELEC)=37.470 | | E(HARM)=0.000 E(CDIH)=9.221 E(NCS )=0.000 E(NOE )=14.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1810.954 E(kin)=10811.331 temperature=500.553 | | Etotal =-12622.286 grad(E)=36.120 E(BOND)=3567.066 E(ANGL)=3179.691 | | E(DIHE)=2722.383 E(IMPR)=315.776 E(VDW )=493.166 E(ELEC)=-23043.113 | | E(HARM)=0.000 E(CDIH)=28.752 E(NCS )=0.000 E(NOE )=113.993 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=699.480 E(kin)=79.996 temperature=3.704 | | Etotal =701.511 grad(E)=0.693 E(BOND)=129.912 E(ANGL)=75.322 | | E(DIHE)=104.369 E(IMPR)=23.255 E(VDW )=111.130 E(ELEC)=511.925 | | E(HARM)=0.000 E(CDIH)=6.576 E(NCS )=0.000 E(NOE )=13.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 909285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2628.970 E(kin)=10777.867 temperature=499.004 | | Etotal =-13406.837 grad(E)=35.778 E(BOND)=3536.789 E(ANGL)=3110.736 | | E(DIHE)=2684.934 E(IMPR)=304.849 E(VDW )=321.587 E(ELEC)=-23489.761 | | E(HARM)=0.000 E(CDIH)=18.634 E(NCS )=0.000 E(NOE )=105.396 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.083 E(kin)=10824.848 temperature=501.179 | | Etotal =-13345.931 grad(E)=35.472 E(BOND)=3467.396 E(ANGL)=3170.774 | | E(DIHE)=2697.834 E(IMPR)=318.701 E(VDW )=362.210 E(ELEC)=-23488.204 | | E(HARM)=0.000 E(CDIH)=28.308 E(NCS )=0.000 E(NOE )=97.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.450 E(kin)=57.266 temperature=2.651 | | Etotal =91.190 grad(E)=0.238 E(BOND)=68.175 E(ANGL)=44.542 | | E(DIHE)=17.464 E(IMPR)=7.231 E(VDW )=39.521 E(ELEC)=105.885 | | E(HARM)=0.000 E(CDIH)=6.864 E(NCS )=0.000 E(NOE )=4.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1855.338 E(kin)=10812.176 temperature=500.592 | | Etotal =-12667.514 grad(E)=36.079 E(BOND)=3560.836 E(ANGL)=3179.134 | | E(DIHE)=2720.849 E(IMPR)=315.959 E(VDW )=484.981 E(ELEC)=-23070.931 | | E(HARM)=0.000 E(CDIH)=28.724 E(NCS )=0.000 E(NOE )=112.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=698.971 E(kin)=78.835 temperature=3.650 | | Etotal =701.829 grad(E)=0.691 E(BOND)=129.209 E(ANGL)=73.807 | | E(DIHE)=101.323 E(IMPR)=22.600 E(VDW )=112.608 E(ELEC)=507.934 | | E(HARM)=0.000 E(CDIH)=6.595 E(NCS )=0.000 E(NOE )=14.023 | | 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 913525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2664.596 E(kin)=10738.917 temperature=497.200 | | Etotal =-13403.513 grad(E)=35.422 E(BOND)=3355.470 E(ANGL)=3278.912 | | E(DIHE)=2653.758 E(IMPR)=352.360 E(VDW )=391.417 E(ELEC)=-23570.148 | | E(HARM)=0.000 E(CDIH)=39.613 E(NCS )=0.000 E(NOE )=95.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2662.253 E(kin)=10801.285 temperature=500.088 | | Etotal =-13463.538 grad(E)=35.326 E(BOND)=3448.894 E(ANGL)=3169.727 | | E(DIHE)=2656.832 E(IMPR)=327.098 E(VDW )=317.540 E(ELEC)=-23519.554 | | E(HARM)=0.000 E(CDIH)=29.655 E(NCS )=0.000 E(NOE )=106.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.271 E(kin)=54.299 temperature=2.514 | | Etotal =53.949 grad(E)=0.198 E(BOND)=72.939 E(ANGL)=45.115 | | E(DIHE)=9.822 E(IMPR)=13.245 E(VDW )=36.336 E(ELEC)=61.976 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=9.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1902.803 E(kin)=10811.536 temperature=500.562 | | Etotal =-12714.339 grad(E)=36.035 E(BOND)=3554.251 E(ANGL)=3178.581 | | E(DIHE)=2717.083 E(IMPR)=316.614 E(VDW )=475.131 E(ELEC)=-23097.321 | | E(HARM)=0.000 E(CDIH)=28.779 E(NCS )=0.000 E(NOE )=112.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=704.195 E(kin)=77.649 temperature=3.595 | | Etotal =706.288 grad(E)=0.695 E(BOND)=129.304 E(ANGL)=72.468 | | E(DIHE)=99.474 E(IMPR)=22.314 E(VDW )=116.466 E(ELEC)=504.172 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=13.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 918554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921892 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2636.172 E(kin)=10780.541 temperature=499.127 | | Etotal =-13416.713 grad(E)=35.532 E(BOND)=3419.643 E(ANGL)=3145.121 | | E(DIHE)=2660.359 E(IMPR)=332.207 E(VDW )=296.206 E(ELEC)=-23384.815 | | E(HARM)=0.000 E(CDIH)=22.455 E(NCS )=0.000 E(NOE )=92.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2579.351 E(kin)=10798.114 temperature=499.941 | | Etotal =-13377.465 grad(E)=35.397 E(BOND)=3458.513 E(ANGL)=3177.345 | | E(DIHE)=2671.284 E(IMPR)=337.079 E(VDW )=323.545 E(ELEC)=-23470.513 | | E(HARM)=0.000 E(CDIH)=25.123 E(NCS )=0.000 E(NOE )=100.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.502 E(kin)=66.450 temperature=3.077 | | Etotal =68.294 grad(E)=0.230 E(BOND)=63.942 E(ANGL)=53.774 | | E(DIHE)=10.727 E(IMPR)=6.206 E(VDW )=29.236 E(ELEC)=64.127 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=4.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1940.389 E(kin)=10810.790 temperature=500.528 | | Etotal =-12751.179 grad(E)=35.999 E(BOND)=3548.933 E(ANGL)=3178.512 | | E(DIHE)=2714.539 E(IMPR)=317.751 E(VDW )=466.710 E(ELEC)=-23118.054 | | E(HARM)=0.000 E(CDIH)=28.576 E(NCS )=0.000 E(NOE )=111.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=701.726 E(kin)=77.131 temperature=3.571 | | Etotal =703.179 grad(E)=0.693 E(BOND)=128.448 E(ANGL)=71.558 | | E(DIHE)=97.272 E(IMPR)=22.234 E(VDW )=118.592 E(ELEC)=497.598 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=13.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2695.274 E(kin)=10887.969 temperature=504.101 | | Etotal =-13583.243 grad(E)=34.675 E(BOND)=3306.295 E(ANGL)=3212.625 | | E(DIHE)=2669.203 E(IMPR)=317.623 E(VDW )=294.156 E(ELEC)=-23515.997 | | E(HARM)=0.000 E(CDIH)=24.347 E(NCS )=0.000 E(NOE )=108.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2635.325 E(kin)=10806.433 temperature=500.326 | | Etotal =-13441.757 grad(E)=35.351 E(BOND)=3447.347 E(ANGL)=3143.508 | | E(DIHE)=2659.554 E(IMPR)=319.233 E(VDW )=240.365 E(ELEC)=-23372.586 | | E(HARM)=0.000 E(CDIH)=26.848 E(NCS )=0.000 E(NOE )=93.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.416 E(kin)=58.386 temperature=2.703 | | Etotal =72.716 grad(E)=0.232 E(BOND)=65.856 E(ANGL)=42.581 | | E(DIHE)=8.789 E(IMPR)=8.574 E(VDW )=44.593 E(ELEC)=75.130 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=8.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1976.965 E(kin)=10810.561 temperature=500.517 | | Etotal =-12787.525 grad(E)=35.965 E(BOND)=3543.586 E(ANGL)=3176.670 | | E(DIHE)=2711.645 E(IMPR)=317.829 E(VDW )=454.797 E(ELEC)=-23131.450 | | E(HARM)=0.000 E(CDIH)=28.485 E(NCS )=0.000 E(NOE )=110.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=700.487 E(kin)=76.266 temperature=3.531 | | Etotal =701.779 grad(E)=0.692 E(BOND)=127.958 E(ANGL)=70.764 | | E(DIHE)=95.491 E(IMPR)=21.733 E(VDW )=126.424 E(ELEC)=487.954 | | E(HARM)=0.000 E(CDIH)=6.494 E(NCS )=0.000 E(NOE )=14.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 925801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927379 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2844.782 E(kin)=10848.691 temperature=502.283 | | Etotal =-13693.473 grad(E)=35.466 E(BOND)=3490.391 E(ANGL)=3127.681 | | E(DIHE)=2622.733 E(IMPR)=310.932 E(VDW )=221.530 E(ELEC)=-23578.278 | | E(HARM)=0.000 E(CDIH)=16.558 E(NCS )=0.000 E(NOE )=94.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2751.394 E(kin)=10820.163 temperature=500.962 | | Etotal =-13571.557 grad(E)=35.319 E(BOND)=3448.706 E(ANGL)=3177.939 | | E(DIHE)=2655.028 E(IMPR)=323.192 E(VDW )=271.940 E(ELEC)=-23583.373 | | E(HARM)=0.000 E(CDIH)=28.250 E(NCS )=0.000 E(NOE )=106.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.434 E(kin)=81.865 temperature=3.790 | | Etotal =92.779 grad(E)=0.300 E(BOND)=62.532 E(ANGL)=44.622 | | E(DIHE)=12.774 E(IMPR)=3.718 E(VDW )=38.267 E(ELEC)=48.672 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=4.470 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2015.686 E(kin)=10811.041 temperature=500.539 | | Etotal =-12826.727 grad(E)=35.933 E(BOND)=3538.842 E(ANGL)=3176.733 | | E(DIHE)=2708.814 E(IMPR)=318.097 E(VDW )=445.654 E(ELEC)=-23154.046 | | E(HARM)=0.000 E(CDIH)=28.473 E(NCS )=0.000 E(NOE )=110.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=703.374 E(kin)=76.584 temperature=3.546 | | Etotal =705.335 grad(E)=0.693 E(BOND)=127.192 E(ANGL)=69.691 | | E(DIHE)=93.931 E(IMPR)=21.231 E(VDW )=129.789 E(ELEC)=485.812 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=13.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 927881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2951.347 E(kin)=10727.627 temperature=496.677 | | Etotal =-13678.975 grad(E)=35.174 E(BOND)=3377.870 E(ANGL)=3174.653 | | E(DIHE)=2623.826 E(IMPR)=313.875 E(VDW )=326.664 E(ELEC)=-23656.161 | | E(HARM)=0.000 E(CDIH)=27.406 E(NCS )=0.000 E(NOE )=132.892 | | 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)=-2898.151 E(kin)=10808.419 temperature=500.418 | | Etotal =-13706.569 grad(E)=35.229 E(BOND)=3419.650 E(ANGL)=3161.118 | | E(DIHE)=2608.806 E(IMPR)=308.691 E(VDW )=264.199 E(ELEC)=-23605.721 | | E(HARM)=0.000 E(CDIH)=29.924 E(NCS )=0.000 E(NOE )=106.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.577 E(kin)=52.369 temperature=2.425 | | Etotal =59.907 grad(E)=0.202 E(BOND)=59.600 E(ANGL)=37.785 | | E(DIHE)=10.392 E(IMPR)=7.253 E(VDW )=47.231 E(ELEC)=82.251 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=11.522 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2057.708 E(kin)=10810.916 temperature=500.534 | | Etotal =-12868.624 grad(E)=35.899 E(BOND)=3533.166 E(ANGL)=3175.990 | | E(DIHE)=2704.051 E(IMPR)=317.650 E(VDW )=437.014 E(ELEC)=-23175.554 | | E(HARM)=0.000 E(CDIH)=28.542 E(NCS )=0.000 E(NOE )=110.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=711.725 E(kin)=75.609 temperature=3.501 | | Etotal =713.502 grad(E)=0.694 E(BOND)=127.361 E(ANGL)=68.590 | | E(DIHE)=94.136 E(IMPR)=20.876 E(VDW )=132.825 E(ELEC)=484.096 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=13.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 929923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2949.967 E(kin)=10758.775 temperature=498.120 | | Etotal =-13708.741 grad(E)=35.146 E(BOND)=3393.245 E(ANGL)=3229.023 | | E(DIHE)=2642.664 E(IMPR)=336.532 E(VDW )=206.315 E(ELEC)=-23645.202 | | E(HARM)=0.000 E(CDIH)=25.078 E(NCS )=0.000 E(NOE )=103.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2900.768 E(kin)=10800.252 temperature=500.040 | | Etotal =-13701.021 grad(E)=35.254 E(BOND)=3421.061 E(ANGL)=3170.382 | | E(DIHE)=2629.582 E(IMPR)=330.829 E(VDW )=319.475 E(ELEC)=-23707.119 | | E(HARM)=0.000 E(CDIH)=27.972 E(NCS )=0.000 E(NOE )=106.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.095 E(kin)=50.538 temperature=2.340 | | Etotal =53.181 grad(E)=0.184 E(BOND)=60.312 E(ANGL)=38.850 | | E(DIHE)=25.764 E(IMPR)=8.512 E(VDW )=65.725 E(ELEC)=43.546 | | E(HARM)=0.000 E(CDIH)=6.066 E(NCS )=0.000 E(NOE )=6.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2096.029 E(kin)=10810.431 temperature=500.511 | | Etotal =-12906.460 grad(E)=35.870 E(BOND)=3528.071 E(ANGL)=3175.735 | | E(DIHE)=2700.666 E(IMPR)=318.249 E(VDW )=431.671 E(ELEC)=-23199.716 | | E(HARM)=0.000 E(CDIH)=28.516 E(NCS )=0.000 E(NOE )=110.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=717.213 E(kin)=74.685 temperature=3.458 | | Etotal =718.427 grad(E)=0.692 E(BOND)=127.256 E(ANGL)=67.533 | | E(DIHE)=93.433 E(IMPR)=20.660 E(VDW )=132.802 E(ELEC)=485.843 | | E(HARM)=0.000 E(CDIH)=6.383 E(NCS )=0.000 E(NOE )=13.578 | | 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 931774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2885.487 E(kin)=10856.847 temperature=502.660 | | Etotal =-13742.333 grad(E)=35.307 E(BOND)=3420.261 E(ANGL)=3151.354 | | E(DIHE)=2627.403 E(IMPR)=303.784 E(VDW )=224.857 E(ELEC)=-23596.296 | | E(HARM)=0.000 E(CDIH)=30.450 E(NCS )=0.000 E(NOE )=95.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2861.721 E(kin)=10794.547 temperature=499.776 | | Etotal =-13656.268 grad(E)=35.324 E(BOND)=3416.393 E(ANGL)=3182.073 | | E(DIHE)=2634.004 E(IMPR)=319.724 E(VDW )=229.756 E(ELEC)=-23555.460 | | E(HARM)=0.000 E(CDIH)=26.626 E(NCS )=0.000 E(NOE )=90.617 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.833 E(kin)=47.862 temperature=2.216 | | Etotal =47.672 grad(E)=0.171 E(BOND)=66.310 E(ANGL)=48.824 | | E(DIHE)=9.937 E(IMPR)=12.725 E(VDW )=28.378 E(ELEC)=54.165 | | E(HARM)=0.000 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=8.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2129.320 E(kin)=10809.741 temperature=500.479 | | Etotal =-12939.061 grad(E)=35.846 E(BOND)=3523.215 E(ANGL)=3176.010 | | E(DIHE)=2697.768 E(IMPR)=318.313 E(VDW )=422.892 E(ELEC)=-23215.184 | | E(HARM)=0.000 E(CDIH)=28.434 E(NCS )=0.000 E(NOE )=109.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=718.645 E(kin)=73.793 temperature=3.417 | | Etotal =719.150 grad(E)=0.687 E(BOND)=127.279 E(ANGL)=66.841 | | E(DIHE)=92.408 E(IMPR)=20.381 E(VDW )=136.382 E(ELEC)=480.802 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=14.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2881.400 E(kin)=10767.012 temperature=498.501 | | Etotal =-13648.412 grad(E)=35.310 E(BOND)=3400.412 E(ANGL)=3258.891 | | E(DIHE)=2642.244 E(IMPR)=319.222 E(VDW )=245.386 E(ELEC)=-23634.082 | | E(HARM)=0.000 E(CDIH)=19.385 E(NCS )=0.000 E(NOE )=100.130 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2841.681 E(kin)=10796.537 temperature=499.868 | | Etotal =-13638.217 grad(E)=35.338 E(BOND)=3417.162 E(ANGL)=3165.791 | | E(DIHE)=2628.374 E(IMPR)=319.556 E(VDW )=293.813 E(ELEC)=-23597.415 | | E(HARM)=0.000 E(CDIH)=33.346 E(NCS )=0.000 E(NOE )=101.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.254 E(kin)=53.709 temperature=2.487 | | Etotal =57.945 grad(E)=0.169 E(BOND)=52.361 E(ANGL)=54.696 | | E(DIHE)=8.288 E(IMPR)=6.776 E(VDW )=40.488 E(ELEC)=37.730 | | E(HARM)=0.000 E(CDIH)=7.668 E(NCS )=0.000 E(NOE )=7.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2159.002 E(kin)=10809.190 temperature=500.454 | | Etotal =-12968.192 grad(E)=35.825 E(BOND)=3518.796 E(ANGL)=3175.585 | | E(DIHE)=2694.877 E(IMPR)=318.365 E(VDW )=417.514 E(ELEC)=-23231.110 | | E(HARM)=0.000 E(CDIH)=28.639 E(NCS )=0.000 E(NOE )=109.143 | | 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 1200 steps ----------------------- | E(kin)+E(total)=717.809 E(kin)=73.115 temperature=3.385 | | Etotal =717.834 grad(E)=0.681 E(BOND)=126.839 E(ANGL)=66.411 | | E(DIHE)=91.534 E(IMPR)=20.002 E(VDW )=136.231 E(ELEC)=476.898 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=13.883 | | 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 931553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2812.123 E(kin)=10791.310 temperature=499.626 | | Etotal =-13603.434 grad(E)=35.551 E(BOND)=3484.433 E(ANGL)=3169.480 | | E(DIHE)=2653.848 E(IMPR)=323.955 E(VDW )=59.267 E(ELEC)=-23448.143 | | E(HARM)=0.000 E(CDIH)=37.672 E(NCS )=0.000 E(NOE )=116.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2806.771 E(kin)=10791.970 temperature=499.657 | | Etotal =-13598.741 grad(E)=35.350 E(BOND)=3415.916 E(ANGL)=3185.035 | | E(DIHE)=2636.913 E(IMPR)=338.049 E(VDW )=203.588 E(ELEC)=-23510.660 | | E(HARM)=0.000 E(CDIH)=27.376 E(NCS )=0.000 E(NOE )=105.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.393 E(kin)=52.282 temperature=2.421 | | Etotal =62.719 grad(E)=0.149 E(BOND)=60.754 E(ANGL)=56.104 | | E(DIHE)=12.420 E(IMPR)=11.691 E(VDW )=67.791 E(ELEC)=88.545 | | E(HARM)=0.000 E(CDIH)=4.378 E(NCS )=0.000 E(NOE )=4.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2184.913 E(kin)=10808.502 temperature=500.422 | | Etotal =-12993.414 grad(E)=35.806 E(BOND)=3514.681 E(ANGL)=3175.963 | | E(DIHE)=2692.558 E(IMPR)=319.152 E(VDW )=408.957 E(ELEC)=-23242.292 | | E(HARM)=0.000 E(CDIH)=28.588 E(NCS )=0.000 E(NOE )=108.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=714.738 E(kin)=72.475 temperature=3.356 | | Etotal =714.213 grad(E)=0.674 E(BOND)=126.486 E(ANGL)=66.056 | | E(DIHE)=90.436 E(IMPR)=20.110 E(VDW )=140.562 E(ELEC)=470.796 | | E(HARM)=0.000 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=13.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2746.874 E(kin)=10857.339 temperature=502.683 | | Etotal =-13604.213 grad(E)=35.371 E(BOND)=3545.024 E(ANGL)=3135.262 | | E(DIHE)=2627.248 E(IMPR)=320.260 E(VDW )=153.453 E(ELEC)=-23557.721 | | E(HARM)=0.000 E(CDIH)=39.429 E(NCS )=0.000 E(NOE )=132.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2805.369 E(kin)=10792.896 temperature=499.699 | | Etotal =-13598.265 grad(E)=35.365 E(BOND)=3430.700 E(ANGL)=3184.019 | | E(DIHE)=2634.068 E(IMPR)=327.565 E(VDW )=124.307 E(ELEC)=-23449.444 | | E(HARM)=0.000 E(CDIH)=30.079 E(NCS )=0.000 E(NOE )=120.441 | | 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)=43.214 E(kin)=54.486 temperature=2.523 | | Etotal =67.518 grad(E)=0.191 E(BOND)=61.266 E(ANGL)=44.372 | | E(DIHE)=11.226 E(IMPR)=6.251 E(VDW )=55.940 E(ELEC)=54.163 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=14.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2208.776 E(kin)=10807.901 temperature=500.394 | | Etotal =-13016.678 grad(E)=35.789 E(BOND)=3511.451 E(ANGL)=3176.272 | | E(DIHE)=2690.309 E(IMPR)=319.476 E(VDW )=398.009 E(ELEC)=-23250.259 | | E(HARM)=0.000 E(CDIH)=28.646 E(NCS )=0.000 E(NOE )=109.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=710.993 E(kin)=71.929 temperature=3.330 | | Etotal =710.060 grad(E)=0.668 E(BOND)=125.653 E(ANGL)=65.373 | | E(DIHE)=89.417 E(IMPR)=19.824 E(VDW )=148.710 E(ELEC)=463.491 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=13.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2754.794 E(kin)=10743.767 temperature=497.425 | | Etotal =-13498.561 grad(E)=35.596 E(BOND)=3535.233 E(ANGL)=3173.554 | | E(DIHE)=2624.500 E(IMPR)=320.534 E(VDW )=212.408 E(ELEC)=-23501.747 | | E(HARM)=0.000 E(CDIH)=32.343 E(NCS )=0.000 E(NOE )=104.614 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2746.568 E(kin)=10798.708 temperature=499.968 | | Etotal =-13545.276 grad(E)=35.395 E(BOND)=3437.284 E(ANGL)=3161.457 | | E(DIHE)=2625.698 E(IMPR)=326.419 E(VDW )=207.489 E(ELEC)=-23442.013 | | E(HARM)=0.000 E(CDIH)=26.403 E(NCS )=0.000 E(NOE )=111.988 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.488 E(kin)=64.637 temperature=2.993 | | Etotal =76.155 grad(E)=0.191 E(BOND)=67.485 E(ANGL)=40.488 | | E(DIHE)=7.567 E(IMPR)=7.597 E(VDW )=35.699 E(ELEC)=61.435 | | E(HARM)=0.000 E(CDIH)=7.155 E(NCS )=0.000 E(NOE )=7.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2228.694 E(kin)=10807.561 temperature=500.378 | | Etotal =-13036.255 grad(E)=35.775 E(BOND)=3508.704 E(ANGL)=3175.724 | | E(DIHE)=2687.916 E(IMPR)=319.733 E(VDW )=390.952 E(ELEC)=-23257.361 | | E(HARM)=0.000 E(CDIH)=28.563 E(NCS )=0.000 E(NOE )=109.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=705.123 E(kin)=71.693 temperature=3.319 | | Etotal =704.054 grad(E)=0.660 E(BOND)=124.775 E(ANGL)=64.683 | | E(DIHE)=88.602 E(IMPR)=19.552 E(VDW )=150.457 E(ELEC)=456.420 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=13.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2751.427 E(kin)=10801.709 temperature=500.107 | | Etotal =-13553.136 grad(E)=35.692 E(BOND)=3551.535 E(ANGL)=3139.402 | | E(DIHE)=2638.661 E(IMPR)=315.093 E(VDW )=126.996 E(ELEC)=-23456.791 | | E(HARM)=0.000 E(CDIH)=25.900 E(NCS )=0.000 E(NOE )=106.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2686.428 E(kin)=10800.711 temperature=500.061 | | Etotal =-13487.139 grad(E)=35.434 E(BOND)=3435.879 E(ANGL)=3182.273 | | E(DIHE)=2632.084 E(IMPR)=330.216 E(VDW )=202.517 E(ELEC)=-23417.051 | | E(HARM)=0.000 E(CDIH)=29.059 E(NCS )=0.000 E(NOE )=117.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.785 E(kin)=64.888 temperature=3.004 | | Etotal =70.572 grad(E)=0.196 E(BOND)=62.730 E(ANGL)=35.197 | | E(DIHE)=10.030 E(IMPR)=12.959 E(VDW )=33.839 E(ELEC)=41.187 | | E(HARM)=0.000 E(CDIH)=7.322 E(NCS )=0.000 E(NOE )=7.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2245.042 E(kin)=10807.316 temperature=500.367 | | Etotal =-13052.358 grad(E)=35.762 E(BOND)=3506.103 E(ANGL)=3175.958 | | E(DIHE)=2685.922 E(IMPR)=320.107 E(VDW )=384.223 E(ELEC)=-23263.064 | | E(HARM)=0.000 E(CDIH)=28.580 E(NCS )=0.000 E(NOE )=109.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=697.648 E(kin)=71.473 temperature=3.309 | | Etotal =696.540 grad(E)=0.653 E(BOND)=123.838 E(ANGL)=63.876 | | E(DIHE)=87.640 E(IMPR)=19.453 E(VDW )=151.962 E(ELEC)=449.241 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=13.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2936.735 E(kin)=10729.650 temperature=496.771 | | Etotal =-13666.386 grad(E)=35.259 E(BOND)=3462.847 E(ANGL)=3203.723 | | E(DIHE)=2625.125 E(IMPR)=312.121 E(VDW )=240.970 E(ELEC)=-23647.534 | | E(HARM)=0.000 E(CDIH)=27.935 E(NCS )=0.000 E(NOE )=108.426 | | 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)=-2904.737 E(kin)=10819.622 temperature=500.937 | | Etotal =-13724.359 grad(E)=35.183 E(BOND)=3400.599 E(ANGL)=3157.372 | | E(DIHE)=2624.944 E(IMPR)=305.664 E(VDW )=188.248 E(ELEC)=-23531.872 | | E(HARM)=0.000 E(CDIH)=26.945 E(NCS )=0.000 E(NOE )=103.742 | | 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 50 steps ----------------------- | E(kin)+E(total)=53.879 E(kin)=61.013 temperature=2.825 | | Etotal =60.637 grad(E)=0.274 E(BOND)=55.010 E(ANGL)=33.082 | | E(DIHE)=17.862 E(IMPR)=9.316 E(VDW )=46.965 E(ELEC)=64.757 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=10.788 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2267.790 E(kin)=10807.741 temperature=500.387 | | Etotal =-13075.531 grad(E)=35.742 E(BOND)=3502.465 E(ANGL)=3175.317 | | E(DIHE)=2683.819 E(IMPR)=319.609 E(VDW )=377.465 E(ELEC)=-23272.334 | | E(HARM)=0.000 E(CDIH)=28.524 E(NCS )=0.000 E(NOE )=109.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=696.074 E(kin)=71.173 temperature=3.295 | | Etotal =695.413 grad(E)=0.652 E(BOND)=123.620 E(ANGL)=63.156 | | E(DIHE)=86.895 E(IMPR)=19.373 E(VDW )=153.789 E(ELEC)=444.307 | | E(HARM)=0.000 E(CDIH)=6.386 E(NCS )=0.000 E(NOE )=13.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 934386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2861.450 E(kin)=10744.553 temperature=497.461 | | Etotal =-13606.004 grad(E)=35.664 E(BOND)=3536.271 E(ANGL)=3185.118 | | E(DIHE)=2654.364 E(IMPR)=330.333 E(VDW )=334.004 E(ELEC)=-23777.296 | | E(HARM)=0.000 E(CDIH)=23.607 E(NCS )=0.000 E(NOE )=107.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2881.088 E(kin)=10792.382 temperature=499.676 | | Etotal =-13673.470 grad(E)=35.238 E(BOND)=3411.465 E(ANGL)=3169.691 | | E(DIHE)=2627.575 E(IMPR)=313.828 E(VDW )=295.969 E(ELEC)=-23623.090 | | E(HARM)=0.000 E(CDIH)=27.446 E(NCS )=0.000 E(NOE )=103.646 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.869 E(kin)=48.640 temperature=2.252 | | Etotal =52.185 grad(E)=0.318 E(BOND)=63.969 E(ANGL)=32.017 | | E(DIHE)=8.778 E(IMPR)=13.056 E(VDW )=33.960 E(ELEC)=65.795 | | E(HARM)=0.000 E(CDIH)=5.268 E(NCS )=0.000 E(NOE )=9.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2288.233 E(kin)=10807.229 temperature=500.363 | | Etotal =-13095.462 grad(E)=35.726 E(BOND)=3499.432 E(ANGL)=3175.129 | | E(DIHE)=2681.944 E(IMPR)=319.416 E(VDW )=374.748 E(ELEC)=-23284.026 | | E(HARM)=0.000 E(CDIH)=28.488 E(NCS )=0.000 E(NOE )=109.406 | | 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 1500 steps ----------------------- | E(kin)+E(total)=693.181 E(kin)=70.592 temperature=3.268 | | Etotal =692.164 grad(E)=0.650 E(BOND)=123.190 E(ANGL)=62.378 | | E(DIHE)=86.044 E(IMPR)=19.224 E(VDW )=152.036 E(ELEC)=441.517 | | E(HARM)=0.000 E(CDIH)=6.355 E(NCS )=0.000 E(NOE )=13.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932840 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2813.732 E(kin)=10738.535 temperature=497.182 | | Etotal =-13552.266 grad(E)=35.290 E(BOND)=3468.697 E(ANGL)=3183.218 | | E(DIHE)=2627.305 E(IMPR)=304.113 E(VDW )=135.601 E(ELEC)=-23404.017 | | E(HARM)=0.000 E(CDIH)=27.396 E(NCS )=0.000 E(NOE )=105.420 | | 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)=-2886.130 E(kin)=10791.645 temperature=499.641 | | Etotal =-13677.775 grad(E)=35.260 E(BOND)=3417.790 E(ANGL)=3168.737 | | E(DIHE)=2635.246 E(IMPR)=315.743 E(VDW )=224.799 E(ELEC)=-23563.107 | | E(HARM)=0.000 E(CDIH)=28.635 E(NCS )=0.000 E(NOE )=94.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.800 E(kin)=50.377 temperature=2.332 | | Etotal =60.538 grad(E)=0.202 E(BOND)=59.181 E(ANGL)=39.127 | | E(DIHE)=12.490 E(IMPR)=9.328 E(VDW )=49.149 E(ELEC)=99.287 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=9.115 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2307.520 E(kin)=10806.726 temperature=500.340 | | Etotal =-13114.246 grad(E)=35.711 E(BOND)=3496.798 E(ANGL)=3174.923 | | E(DIHE)=2680.438 E(IMPR)=319.298 E(VDW )=369.911 E(ELEC)=-23293.028 | | E(HARM)=0.000 E(CDIH)=28.493 E(NCS )=0.000 E(NOE )=108.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=690.060 E(kin)=70.085 temperature=3.245 | | Etotal =688.724 grad(E)=0.646 E(BOND)=122.504 E(ANGL)=61.775 | | E(DIHE)=85.076 E(IMPR)=18.996 E(VDW )=152.149 E(ELEC)=437.491 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=13.611 | | 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 932796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2838.554 E(kin)=10776.165 temperature=498.925 | | Etotal =-13614.719 grad(E)=35.502 E(BOND)=3433.164 E(ANGL)=3104.131 | | E(DIHE)=2598.421 E(IMPR)=316.441 E(VDW )=147.671 E(ELEC)=-23359.798 | | E(HARM)=0.000 E(CDIH)=34.517 E(NCS )=0.000 E(NOE )=110.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2819.820 E(kin)=10804.012 temperature=500.214 | | Etotal =-13623.832 grad(E)=35.303 E(BOND)=3418.560 E(ANGL)=3181.355 | | E(DIHE)=2622.762 E(IMPR)=306.142 E(VDW )=102.971 E(ELEC)=-23388.391 | | E(HARM)=0.000 E(CDIH)=29.478 E(NCS )=0.000 E(NOE )=103.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.324 E(kin)=43.501 temperature=2.014 | | Etotal =47.099 grad(E)=0.195 E(BOND)=44.110 E(ANGL)=36.494 | | E(DIHE)=10.603 E(IMPR)=5.672 E(VDW )=29.217 E(ELEC)=37.582 | | E(HARM)=0.000 E(CDIH)=5.941 E(NCS )=0.000 E(NOE )=4.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2323.530 E(kin)=10806.641 temperature=500.336 | | Etotal =-13130.171 grad(E)=35.698 E(BOND)=3494.353 E(ANGL)=3175.124 | | E(DIHE)=2678.635 E(IMPR)=318.887 E(VDW )=361.569 E(ELEC)=-23296.008 | | E(HARM)=0.000 E(CDIH)=28.523 E(NCS )=0.000 E(NOE )=108.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=685.028 E(kin)=69.410 temperature=3.214 | | Etotal =683.701 grad(E)=0.640 E(BOND)=121.591 E(ANGL)=61.153 | | E(DIHE)=84.356 E(IMPR)=18.863 E(VDW )=156.875 E(ELEC)=430.972 | | E(HARM)=0.000 E(CDIH)=6.325 E(NCS )=0.000 E(NOE )=13.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2876.775 E(kin)=10827.299 temperature=501.292 | | Etotal =-13704.073 grad(E)=35.270 E(BOND)=3406.537 E(ANGL)=3130.902 | | E(DIHE)=2586.176 E(IMPR)=311.223 E(VDW )=200.390 E(ELEC)=-23483.617 | | E(HARM)=0.000 E(CDIH)=21.400 E(NCS )=0.000 E(NOE )=122.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2812.599 E(kin)=10804.507 temperature=500.237 | | Etotal =-13617.106 grad(E)=35.371 E(BOND)=3427.288 E(ANGL)=3144.043 | | E(DIHE)=2603.135 E(IMPR)=320.198 E(VDW )=204.927 E(ELEC)=-23460.258 | | E(HARM)=0.000 E(CDIH)=31.942 E(NCS )=0.000 E(NOE )=111.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.789 E(kin)=42.829 temperature=1.983 | | Etotal =53.756 grad(E)=0.182 E(BOND)=57.421 E(ANGL)=65.244 | | E(DIHE)=11.346 E(IMPR)=9.649 E(VDW )=46.979 E(ELEC)=98.942 | | E(HARM)=0.000 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=7.301 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2338.350 E(kin)=10806.576 temperature=500.333 | | Etotal =-13144.927 grad(E)=35.688 E(BOND)=3492.321 E(ANGL)=3174.182 | | E(DIHE)=2676.347 E(IMPR)=318.926 E(VDW )=356.823 E(ELEC)=-23300.986 | | E(HARM)=0.000 E(CDIH)=28.627 E(NCS )=0.000 E(NOE )=108.833 | | 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 1650 steps ----------------------- | E(kin)+E(total)=679.776 E(kin)=68.757 temperature=3.183 | | Etotal =678.482 grad(E)=0.634 E(BOND)=120.700 E(ANGL)=61.513 | | E(DIHE)=84.093 E(IMPR)=18.652 E(VDW )=157.009 E(ELEC)=425.673 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=13.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931452 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2798.825 E(kin)=10746.264 temperature=497.540 | | Etotal =-13545.089 grad(E)=35.542 E(BOND)=3469.853 E(ANGL)=3115.920 | | E(DIHE)=2620.641 E(IMPR)=287.737 E(VDW )=246.209 E(ELEC)=-23439.871 | | E(HARM)=0.000 E(CDIH)=27.031 E(NCS )=0.000 E(NOE )=127.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2862.587 E(kin)=10787.843 temperature=499.465 | | Etotal =-13650.430 grad(E)=35.453 E(BOND)=3421.828 E(ANGL)=3142.337 | | E(DIHE)=2615.375 E(IMPR)=300.670 E(VDW )=222.798 E(ELEC)=-23502.068 | | E(HARM)=0.000 E(CDIH)=27.424 E(NCS )=0.000 E(NOE )=121.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.664 E(kin)=38.827 temperature=1.798 | | Etotal =46.540 grad(E)=0.152 E(BOND)=50.658 E(ANGL)=45.117 | | E(DIHE)=11.370 E(IMPR)=6.264 E(VDW )=36.493 E(ELEC)=41.959 | | E(HARM)=0.000 E(CDIH)=8.019 E(NCS )=0.000 E(NOE )=8.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2353.769 E(kin)=10806.025 temperature=500.307 | | Etotal =-13159.794 grad(E)=35.681 E(BOND)=3490.248 E(ANGL)=3173.246 | | E(DIHE)=2674.554 E(IMPR)=318.390 E(VDW )=352.881 E(ELEC)=-23306.900 | | E(HARM)=0.000 E(CDIH)=28.592 E(NCS )=0.000 E(NOE )=109.196 | | 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 1700 steps ----------------------- | E(kin)+E(total)=675.542 E(kin)=68.138 temperature=3.155 | | Etotal =673.911 grad(E)=0.626 E(BOND)=119.822 E(ANGL)=61.330 | | E(DIHE)=83.508 E(IMPR)=18.664 E(VDW )=156.457 E(ELEC)=420.802 | | E(HARM)=0.000 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=13.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2801.624 E(kin)=10689.898 temperature=494.931 | | Etotal =-13491.522 grad(E)=35.623 E(BOND)=3494.384 E(ANGL)=3141.819 | | E(DIHE)=2624.284 E(IMPR)=325.019 E(VDW )=265.507 E(ELEC)=-23505.431 | | E(HARM)=0.000 E(CDIH)=36.699 E(NCS )=0.000 E(NOE )=126.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2795.477 E(kin)=10798.693 temperature=499.968 | | Etotal =-13594.170 grad(E)=35.523 E(BOND)=3429.620 E(ANGL)=3141.653 | | E(DIHE)=2617.303 E(IMPR)=311.409 E(VDW )=113.150 E(ELEC)=-23354.815 | | E(HARM)=0.000 E(CDIH)=29.302 E(NCS )=0.000 E(NOE )=118.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.423 E(kin)=48.160 temperature=2.230 | | Etotal =50.642 grad(E)=0.250 E(BOND)=56.059 E(ANGL)=34.563 | | E(DIHE)=9.419 E(IMPR)=9.178 E(VDW )=72.965 E(ELEC)=83.773 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=9.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2366.389 E(kin)=10805.816 temperature=500.298 | | Etotal =-13172.205 grad(E)=35.677 E(BOND)=3488.515 E(ANGL)=3172.343 | | E(DIHE)=2672.918 E(IMPR)=318.190 E(VDW )=346.031 E(ELEC)=-23308.269 | | E(HARM)=0.000 E(CDIH)=28.612 E(NCS )=0.000 E(NOE )=109.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=669.881 E(kin)=67.660 temperature=3.133 | | Etotal =668.200 grad(E)=0.619 E(BOND)=118.907 E(ANGL)=60.956 | | E(DIHE)=82.873 E(IMPR)=18.497 E(VDW )=159.770 E(ELEC)=415.065 | | E(HARM)=0.000 E(CDIH)=6.493 E(NCS )=0.000 E(NOE )=13.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2752.961 E(kin)=10888.925 temperature=504.145 | | Etotal =-13641.886 grad(E)=35.308 E(BOND)=3335.380 E(ANGL)=3146.681 | | E(DIHE)=2635.528 E(IMPR)=306.655 E(VDW )=219.894 E(ELEC)=-23450.534 | | E(HARM)=0.000 E(CDIH)=18.289 E(NCS )=0.000 E(NOE )=146.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2784.087 E(kin)=10798.098 temperature=499.940 | | Etotal =-13582.184 grad(E)=35.482 E(BOND)=3426.662 E(ANGL)=3143.826 | | E(DIHE)=2643.241 E(IMPR)=301.208 E(VDW )=255.447 E(ELEC)=-23493.160 | | E(HARM)=0.000 E(CDIH)=29.896 E(NCS )=0.000 E(NOE )=110.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.647 E(kin)=62.189 temperature=2.879 | | Etotal =66.835 grad(E)=0.175 E(BOND)=58.708 E(ANGL)=43.813 | | E(DIHE)=14.608 E(IMPR)=6.444 E(VDW )=15.722 E(ELEC)=38.278 | | E(HARM)=0.000 E(CDIH)=6.869 E(NCS )=0.000 E(NOE )=20.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2377.992 E(kin)=10805.602 temperature=500.288 | | Etotal =-13183.593 grad(E)=35.671 E(BOND)=3486.797 E(ANGL)=3171.551 | | E(DIHE)=2672.094 E(IMPR)=317.718 E(VDW )=343.515 E(ELEC)=-23313.405 | | E(HARM)=0.000 E(CDIH)=28.648 E(NCS )=0.000 E(NOE )=109.488 | | 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 1800 steps ----------------------- | E(kin)+E(total)=664.097 E(kin)=67.526 temperature=3.126 | | Etotal =662.383 grad(E)=0.612 E(BOND)=118.090 E(ANGL)=60.727 | | E(DIHE)=81.895 E(IMPR)=18.482 E(VDW )=158.259 E(ELEC)=410.436 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=13.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2655.768 E(kin)=10798.024 temperature=499.937 | | Etotal =-13453.792 grad(E)=35.672 E(BOND)=3419.126 E(ANGL)=3235.171 | | E(DIHE)=2631.704 E(IMPR)=319.710 E(VDW )=114.863 E(ELEC)=-23284.218 | | E(HARM)=0.000 E(CDIH)=20.567 E(NCS )=0.000 E(NOE )=89.285 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2724.838 E(kin)=10786.712 temperature=499.413 | | Etotal =-13511.550 grad(E)=35.466 E(BOND)=3434.095 E(ANGL)=3178.588 | | E(DIHE)=2623.213 E(IMPR)=305.753 E(VDW )=170.152 E(ELEC)=-23365.938 | | E(HARM)=0.000 E(CDIH)=28.024 E(NCS )=0.000 E(NOE )=114.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.355 E(kin)=53.568 temperature=2.480 | | Etotal =69.633 grad(E)=0.265 E(BOND)=49.386 E(ANGL)=40.838 | | E(DIHE)=8.221 E(IMPR)=5.001 E(VDW )=49.342 E(ELEC)=87.725 | | E(HARM)=0.000 E(CDIH)=5.423 E(NCS )=0.000 E(NOE )=16.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2387.366 E(kin)=10805.091 temperature=500.264 | | Etotal =-13192.457 grad(E)=35.666 E(BOND)=3485.373 E(ANGL)=3171.741 | | E(DIHE)=2670.773 E(IMPR)=317.395 E(VDW )=338.830 E(ELEC)=-23314.824 | | E(HARM)=0.000 E(CDIH)=28.631 E(NCS )=0.000 E(NOE )=109.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=657.508 E(kin)=67.257 temperature=3.114 | | Etotal =655.632 grad(E)=0.606 E(BOND)=117.078 E(ANGL)=60.287 | | E(DIHE)=81.180 E(IMPR)=18.352 E(VDW )=158.824 E(ELEC)=405.198 | | E(HARM)=0.000 E(CDIH)=6.481 E(NCS )=0.000 E(NOE )=13.717 | | 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 930823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2669.870 E(kin)=10889.039 temperature=504.151 | | Etotal =-13558.909 grad(E)=35.607 E(BOND)=3354.480 E(ANGL)=3144.310 | | E(DIHE)=2636.107 E(IMPR)=307.506 E(VDW )=81.288 E(ELEC)=-23221.296 | | E(HARM)=0.000 E(CDIH)=27.839 E(NCS )=0.000 E(NOE )=110.858 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2662.033 E(kin)=10803.259 temperature=500.179 | | Etotal =-13465.293 grad(E)=35.557 E(BOND)=3439.919 E(ANGL)=3179.479 | | E(DIHE)=2635.251 E(IMPR)=305.612 E(VDW )=78.439 E(ELEC)=-23236.597 | | E(HARM)=0.000 E(CDIH)=27.556 E(NCS )=0.000 E(NOE )=105.049 | | 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)=14.934 E(kin)=43.965 temperature=2.036 | | Etotal =44.154 grad(E)=0.127 E(BOND)=41.486 E(ANGL)=48.755 | | E(DIHE)=12.494 E(IMPR)=9.993 E(VDW )=28.708 E(ELEC)=48.794 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=10.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2394.594 E(kin)=10805.043 temperature=500.262 | | Etotal =-13199.637 grad(E)=35.663 E(BOND)=3484.177 E(ANGL)=3171.945 | | E(DIHE)=2669.838 E(IMPR)=317.085 E(VDW )=331.977 E(ELEC)=-23312.766 | | E(HARM)=0.000 E(CDIH)=28.602 E(NCS )=0.000 E(NOE )=109.505 | | 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 1900 steps ----------------------- | E(kin)+E(total)=650.292 E(kin)=66.749 temperature=3.090 | | Etotal =648.459 grad(E)=0.599 E(BOND)=115.952 E(ANGL)=60.024 | | E(DIHE)=80.332 E(IMPR)=18.279 E(VDW )=162.236 E(ELEC)=400.105 | | E(HARM)=0.000 E(CDIH)=6.485 E(NCS )=0.000 E(NOE )=13.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2602.394 E(kin)=10734.443 temperature=496.993 | | Etotal =-13336.837 grad(E)=35.824 E(BOND)=3421.525 E(ANGL)=3254.176 | | E(DIHE)=2668.804 E(IMPR)=299.603 E(VDW )=100.672 E(ELEC)=-23204.222 | | E(HARM)=0.000 E(CDIH)=27.113 E(NCS )=0.000 E(NOE )=95.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2648.931 E(kin)=10788.402 temperature=499.491 | | Etotal =-13437.333 grad(E)=35.578 E(BOND)=3444.734 E(ANGL)=3143.922 | | E(DIHE)=2649.303 E(IMPR)=310.116 E(VDW )=140.206 E(ELEC)=-23258.487 | | E(HARM)=0.000 E(CDIH)=28.990 E(NCS )=0.000 E(NOE )=103.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.482 E(kin)=54.279 temperature=2.513 | | Etotal =62.961 grad(E)=0.265 E(BOND)=49.882 E(ANGL)=46.576 | | E(DIHE)=13.099 E(IMPR)=4.727 E(VDW )=30.291 E(ELEC)=33.510 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=5.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2401.116 E(kin)=10804.616 temperature=500.242 | | Etotal =-13205.732 grad(E)=35.661 E(BOND)=3483.165 E(ANGL)=3171.226 | | E(DIHE)=2669.312 E(IMPR)=316.906 E(VDW )=327.060 E(ELEC)=-23311.374 | | E(HARM)=0.000 E(CDIH)=28.612 E(NCS )=0.000 E(NOE )=109.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=643.181 E(kin)=66.510 temperature=3.079 | | Etotal =641.273 grad(E)=0.593 E(BOND)=114.903 E(ANGL)=59.881 | | E(DIHE)=79.390 E(IMPR)=18.092 E(VDW )=163.058 E(ELEC)=395.072 | | E(HARM)=0.000 E(CDIH)=6.448 E(NCS )=0.000 E(NOE )=13.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 931723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2623.954 E(kin)=10762.066 temperature=498.272 | | Etotal =-13386.019 grad(E)=35.816 E(BOND)=3473.690 E(ANGL)=3126.843 | | E(DIHE)=2633.387 E(IMPR)=298.176 E(VDW )=180.963 E(ELEC)=-23250.706 | | E(HARM)=0.000 E(CDIH)=33.476 E(NCS )=0.000 E(NOE )=118.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2638.445 E(kin)=10802.117 temperature=500.126 | | Etotal =-13440.562 grad(E)=35.583 E(BOND)=3459.141 E(ANGL)=3157.478 | | E(DIHE)=2655.557 E(IMPR)=311.236 E(VDW )=138.103 E(ELEC)=-23305.475 | | E(HARM)=0.000 E(CDIH)=31.001 E(NCS )=0.000 E(NOE )=112.398 | | 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)=42.148 E(kin)=51.654 temperature=2.392 | | Etotal =63.326 grad(E)=0.229 E(BOND)=52.705 E(ANGL)=38.799 | | E(DIHE)=8.938 E(IMPR)=10.069 E(VDW )=35.162 E(ELEC)=56.917 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=7.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2407.049 E(kin)=10804.554 temperature=500.239 | | Etotal =-13211.602 grad(E)=35.659 E(BOND)=3482.565 E(ANGL)=3170.882 | | E(DIHE)=2668.968 E(IMPR)=316.764 E(VDW )=322.336 E(ELEC)=-23311.227 | | E(HARM)=0.000 E(CDIH)=28.672 E(NCS )=0.000 E(NOE )=109.437 | | 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 2000 steps ----------------------- | E(kin)+E(total)=636.205 E(kin)=66.181 temperature=3.064 | | Etotal =634.346 grad(E)=0.587 E(BOND)=113.825 E(ANGL)=59.484 | | E(DIHE)=78.433 E(IMPR)=17.958 E(VDW )=163.781 E(ELEC)=390.207 | | E(HARM)=0.000 E(CDIH)=6.439 E(NCS )=0.000 E(NOE )=13.423 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7246 SELRPN: 0 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.05949 -0.05049 0.00496 ang. mom. [amu A/ps] :-126538.99834 166670.63033-413928.07781 kin. ener. [Kcal/mol] : 2.64666 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 20770 exclusions, 7575 interactions(1-4) and 13195 GB exclusions NBONDS: found 931751 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)=-711.637 E(kin)=10793.335 temperature=499.720 | | Etotal =-11504.972 grad(E)=35.227 E(BOND)=3394.953 E(ANGL)=3211.766 | | E(DIHE)=4388.978 E(IMPR)=417.447 E(VDW )=180.963 E(ELEC)=-23250.706 | | E(HARM)=0.000 E(CDIH)=33.476 E(NCS )=0.000 E(NOE )=118.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-919.241 E(kin)=10731.295 temperature=496.847 | | Etotal =-11650.536 grad(E)=36.458 E(BOND)=3627.326 E(ANGL)=3181.408 | | E(DIHE)=4135.200 E(IMPR)=372.196 E(VDW )=193.011 E(ELEC)=-23269.892 | | E(HARM)=0.000 E(CDIH)=26.722 E(NCS )=0.000 E(NOE )=83.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-799.101 E(kin)=10827.202 temperature=501.288 | | Etotal =-11626.303 grad(E)=36.156 E(BOND)=3518.183 E(ANGL)=3191.717 | | E(DIHE)=4231.485 E(IMPR)=392.275 E(VDW )=243.217 E(ELEC)=-23340.939 | | E(HARM)=0.000 E(CDIH)=26.852 E(NCS )=0.000 E(NOE )=110.907 | | 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 50 steps ----------------------- | E(kin)+E(total)=108.572 E(kin)=85.723 temperature=3.969 | | Etotal =136.693 grad(E)=0.433 E(BOND)=59.604 E(ANGL)=42.545 | | E(DIHE)=70.524 E(IMPR)=16.684 E(VDW )=35.095 E(ELEC)=68.557 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=15.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 930309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1029.245 E(kin)=10852.423 temperature=502.455 | | Etotal =-11881.668 grad(E)=36.231 E(BOND)=3506.712 E(ANGL)=3191.768 | | E(DIHE)=4144.733 E(IMPR)=367.159 E(VDW )=237.535 E(ELEC)=-23472.726 | | E(HARM)=0.000 E(CDIH)=29.536 E(NCS )=0.000 E(NOE )=113.613 | | 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)=-952.411 E(kin)=10816.456 temperature=500.790 | | Etotal =-11768.867 grad(E)=36.055 E(BOND)=3493.798 E(ANGL)=3213.192 | | E(DIHE)=4127.930 E(IMPR)=374.221 E(VDW )=268.005 E(ELEC)=-23378.518 | | E(HARM)=0.000 E(CDIH)=26.980 E(NCS )=0.000 E(NOE )=105.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.160 E(kin)=56.434 temperature=2.613 | | Etotal =70.493 grad(E)=0.318 E(BOND)=61.870 E(ANGL)=56.990 | | E(DIHE)=8.795 E(IMPR)=7.995 E(VDW )=39.783 E(ELEC)=69.963 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=15.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-875.756 E(kin)=10821.829 temperature=501.039 | | Etotal =-11697.585 grad(E)=36.105 E(BOND)=3505.990 E(ANGL)=3202.455 | | E(DIHE)=4179.708 E(IMPR)=383.248 E(VDW )=255.611 E(ELEC)=-23359.729 | | E(HARM)=0.000 E(CDIH)=26.916 E(NCS )=0.000 E(NOE )=108.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.566 E(kin)=72.770 temperature=3.369 | | Etotal =130.032 grad(E)=0.383 E(BOND)=61.959 E(ANGL)=51.423 | | E(DIHE)=72.155 E(IMPR)=15.894 E(VDW )=39.506 E(ELEC)=71.767 | | E(HARM)=0.000 E(CDIH)=5.581 E(NCS )=0.000 E(NOE )=15.467 | | 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 928037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1064.637 E(kin)=10871.382 temperature=503.333 | | Etotal =-11936.020 grad(E)=36.034 E(BOND)=3426.123 E(ANGL)=3195.672 | | E(DIHE)=4131.646 E(IMPR)=348.688 E(VDW )=123.660 E(ELEC)=-23329.049 | | E(HARM)=0.000 E(CDIH)=27.960 E(NCS )=0.000 E(NOE )=139.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1021.589 E(kin)=10804.596 temperature=500.241 | | Etotal =-11826.185 grad(E)=35.970 E(BOND)=3475.858 E(ANGL)=3203.922 | | E(DIHE)=4142.978 E(IMPR)=362.861 E(VDW )=140.676 E(ELEC)=-23302.093 | | E(HARM)=0.000 E(CDIH)=28.431 E(NCS )=0.000 E(NOE )=121.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.886 E(kin)=66.706 temperature=3.088 | | Etotal =77.748 grad(E)=0.239 E(BOND)=42.043 E(ANGL)=50.785 | | E(DIHE)=16.677 E(IMPR)=5.900 E(VDW )=26.045 E(ELEC)=51.982 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=8.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-924.367 E(kin)=10816.085 temperature=500.773 | | Etotal =-11740.452 grad(E)=36.060 E(BOND)=3495.946 E(ANGL)=3202.944 | | E(DIHE)=4167.465 E(IMPR)=376.452 E(VDW )=217.299 E(ELEC)=-23340.517 | | E(HARM)=0.000 E(CDIH)=27.421 E(NCS )=0.000 E(NOE )=112.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.142 E(kin)=71.271 temperature=3.300 | | Etotal =130.239 grad(E)=0.348 E(BOND)=57.881 E(ANGL)=51.216 | | E(DIHE)=62.156 E(IMPR)=16.504 E(VDW )=64.824 E(ELEC)=71.222 | | E(HARM)=0.000 E(CDIH)=5.948 E(NCS )=0.000 E(NOE )=14.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 927093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1072.443 E(kin)=10825.524 temperature=501.210 | | Etotal =-11897.967 grad(E)=35.937 E(BOND)=3472.290 E(ANGL)=3153.482 | | E(DIHE)=4166.837 E(IMPR)=345.448 E(VDW )=227.983 E(ELEC)=-23387.866 | | E(HARM)=0.000 E(CDIH)=19.035 E(NCS )=0.000 E(NOE )=104.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1020.653 E(kin)=10799.672 temperature=500.013 | | Etotal =-11820.325 grad(E)=35.896 E(BOND)=3466.659 E(ANGL)=3225.613 | | E(DIHE)=4141.845 E(IMPR)=355.567 E(VDW )=212.242 E(ELEC)=-23365.106 | | E(HARM)=0.000 E(CDIH)=27.347 E(NCS )=0.000 E(NOE )=115.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.663 E(kin)=66.346 temperature=3.072 | | Etotal =75.461 grad(E)=0.214 E(BOND)=47.432 E(ANGL)=48.396 | | E(DIHE)=14.352 E(IMPR)=7.515 E(VDW )=38.047 E(ELEC)=41.697 | | E(HARM)=0.000 E(CDIH)=7.589 E(NCS )=0.000 E(NOE )=10.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-948.438 E(kin)=10811.982 temperature=500.583 | | Etotal =-11760.420 grad(E)=36.019 E(BOND)=3488.624 E(ANGL)=3208.611 | | E(DIHE)=4161.060 E(IMPR)=371.231 E(VDW )=216.035 E(ELEC)=-23346.664 | | E(HARM)=0.000 E(CDIH)=27.403 E(NCS )=0.000 E(NOE )=113.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.249 E(kin)=70.432 temperature=3.261 | | Etotal =123.861 grad(E)=0.327 E(BOND)=56.885 E(ANGL)=51.470 | | E(DIHE)=55.427 E(IMPR)=17.326 E(VDW )=59.316 E(ELEC)=65.973 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=14.009 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : -0.00375 0.02649 0.03042 ang. mom. [amu A/ps] :-149137.84780 29634.49350 17173.63038 kin. ener. [Kcal/mol] : 0.71080 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-1410.024 E(kin)=10333.852 temperature=478.446 | | Etotal =-11743.875 grad(E)=35.378 E(BOND)=3398.009 E(ANGL)=3243.675 | | E(DIHE)=4166.837 E(IMPR)=483.628 E(VDW )=227.983 E(ELEC)=-23387.866 | | E(HARM)=0.000 E(CDIH)=19.035 E(NCS )=0.000 E(NOE )=104.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 927419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2049.638 E(kin)=10280.540 temperature=475.978 | | Etotal =-12330.178 grad(E)=35.170 E(BOND)=3359.724 E(ANGL)=3067.897 | | E(DIHE)=4096.524 E(IMPR)=440.633 E(VDW )=188.284 E(ELEC)=-23601.668 | | E(HARM)=0.000 E(CDIH)=24.379 E(NCS )=0.000 E(NOE )=94.050 | | 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)=-1725.172 E(kin)=10337.881 temperature=478.633 | | Etotal =-12063.053 grad(E)=35.231 E(BOND)=3383.220 E(ANGL)=3134.809 | | E(DIHE)=4131.746 E(IMPR)=437.799 E(VDW )=151.269 E(ELEC)=-23436.551 | | E(HARM)=0.000 E(CDIH)=27.285 E(NCS )=0.000 E(NOE )=107.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.486 E(kin)=48.440 temperature=2.243 | | Etotal =182.086 grad(E)=0.199 E(BOND)=41.431 E(ANGL)=55.811 | | E(DIHE)=19.290 E(IMPR)=16.461 E(VDW )=27.803 E(ELEC)=95.171 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=12.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 927592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2060.730 E(kin)=10249.990 temperature=474.563 | | Etotal =-12310.720 grad(E)=35.071 E(BOND)=3338.960 E(ANGL)=3031.044 | | E(DIHE)=4138.220 E(IMPR)=425.557 E(VDW )=237.479 E(ELEC)=-23640.183 | | E(HARM)=0.000 E(CDIH)=33.972 E(NCS )=0.000 E(NOE )=124.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.217 E(kin)=10259.033 temperature=474.982 | | Etotal =-12362.249 grad(E)=34.893 E(BOND)=3341.756 E(ANGL)=3006.717 | | E(DIHE)=4132.291 E(IMPR)=413.831 E(VDW )=214.668 E(ELEC)=-23606.085 | | E(HARM)=0.000 E(CDIH)=25.149 E(NCS )=0.000 E(NOE )=109.425 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.597 E(kin)=46.519 temperature=2.154 | | Etotal =51.981 grad(E)=0.203 E(BOND)=39.924 E(ANGL)=35.354 | | E(DIHE)=22.847 E(IMPR)=12.531 E(VDW )=21.545 E(ELEC)=35.419 | | E(HARM)=0.000 E(CDIH)=6.850 E(NCS )=0.000 E(NOE )=11.051 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1914.194 E(kin)=10298.457 temperature=476.807 | | Etotal =-12212.651 grad(E)=35.062 E(BOND)=3362.488 E(ANGL)=3070.763 | | E(DIHE)=4132.019 E(IMPR)=425.815 E(VDW )=182.969 E(ELEC)=-23521.318 | | E(HARM)=0.000 E(CDIH)=26.217 E(NCS )=0.000 E(NOE )=108.397 | | 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 100 steps ----------------------- | E(kin)+E(total)=227.281 E(kin)=61.721 temperature=2.858 | | Etotal =200.769 grad(E)=0.263 E(BOND)=45.662 E(ANGL)=79.274 | | E(DIHE)=21.145 E(IMPR)=18.911 E(VDW )=40.292 E(ELEC)=111.092 | | E(HARM)=0.000 E(CDIH)=5.794 E(NCS )=0.000 E(NOE )=11.943 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 928486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2174.555 E(kin)=10264.091 temperature=475.216 | | Etotal =-12438.647 grad(E)=35.059 E(BOND)=3389.787 E(ANGL)=3023.958 | | E(DIHE)=4082.487 E(IMPR)=412.175 E(VDW )=329.584 E(ELEC)=-23802.844 | | E(HARM)=0.000 E(CDIH)=21.859 E(NCS )=0.000 E(NOE )=104.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.328 E(kin)=10275.443 temperature=475.742 | | Etotal =-12344.770 grad(E)=34.992 E(BOND)=3356.651 E(ANGL)=3098.285 | | E(DIHE)=4099.468 E(IMPR)=428.112 E(VDW )=306.206 E(ELEC)=-23765.257 | | E(HARM)=0.000 E(CDIH)=23.030 E(NCS )=0.000 E(NOE )=108.734 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.021 E(kin)=50.019 temperature=2.316 | | Etotal =70.947 grad(E)=0.170 E(BOND)=46.579 E(ANGL)=49.586 | | E(DIHE)=17.212 E(IMPR)=7.978 E(VDW )=33.727 E(ELEC)=49.051 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=5.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1965.905 E(kin)=10290.786 temperature=476.452 | | Etotal =-12256.691 grad(E)=35.039 E(BOND)=3360.543 E(ANGL)=3079.937 | | E(DIHE)=4121.168 E(IMPR)=426.581 E(VDW )=224.048 E(ELEC)=-23602.631 | | E(HARM)=0.000 E(CDIH)=25.155 E(NCS )=0.000 E(NOE )=108.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.606 E(kin)=59.087 temperature=2.736 | | Etotal =180.081 grad(E)=0.238 E(BOND)=46.052 E(ANGL)=71.955 | | E(DIHE)=25.145 E(IMPR)=16.150 E(VDW )=69.545 E(ELEC)=149.175 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=10.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 929976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931293 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2193.818 E(kin)=10236.170 temperature=473.924 | | Etotal =-12429.988 grad(E)=35.133 E(BOND)=3406.599 E(ANGL)=3049.237 | | E(DIHE)=4067.201 E(IMPR)=423.909 E(VDW )=291.892 E(ELEC)=-23813.056 | | E(HARM)=0.000 E(CDIH)=32.068 E(NCS )=0.000 E(NOE )=112.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2164.950 E(kin)=10260.006 temperature=475.027 | | Etotal =-12424.956 grad(E)=34.989 E(BOND)=3356.299 E(ANGL)=3048.307 | | E(DIHE)=4088.788 E(IMPR)=416.325 E(VDW )=311.370 E(ELEC)=-23782.276 | | E(HARM)=0.000 E(CDIH)=25.534 E(NCS )=0.000 E(NOE )=110.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.045 E(kin)=47.971 temperature=2.221 | | Etotal =55.212 grad(E)=0.165 E(BOND)=40.846 E(ANGL)=53.677 | | E(DIHE)=12.799 E(IMPR)=6.469 E(VDW )=41.561 E(ELEC)=35.347 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=10.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2015.667 E(kin)=10283.091 temperature=476.096 | | Etotal =-12298.757 grad(E)=35.026 E(BOND)=3359.482 E(ANGL)=3072.030 | | E(DIHE)=4113.073 E(IMPR)=424.017 E(VDW )=245.878 E(ELEC)=-23647.542 | | E(HARM)=0.000 E(CDIH)=25.250 E(NCS )=0.000 E(NOE )=109.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.680 E(kin)=58.064 temperature=2.688 | | Etotal =174.335 grad(E)=0.223 E(BOND)=44.845 E(ANGL)=69.217 | | E(DIHE)=26.679 E(IMPR)=15.026 E(VDW )=74.087 E(ELEC)=151.833 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=10.435 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.01616 -0.01892 -0.02677 ang. mom. [amu A/ps] :-170880.53911-301919.60478 -19028.36416 kin. ener. [Kcal/mol] : 0.57829 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-2669.689 E(kin)=9574.622 temperature=443.295 | | Etotal =-12244.311 grad(E)=34.654 E(BOND)=3335.430 E(ANGL)=3136.520 | | E(DIHE)=4067.201 E(IMPR)=593.473 E(VDW )=291.892 E(ELEC)=-23813.056 | | E(HARM)=0.000 E(CDIH)=32.068 E(NCS )=0.000 E(NOE )=112.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3102.285 E(kin)=9684.916 temperature=448.401 | | Etotal =-12787.202 grad(E)=34.088 E(BOND)=3230.053 E(ANGL)=2919.660 | | E(DIHE)=4096.867 E(IMPR)=457.995 E(VDW )=199.606 E(ELEC)=-23803.905 | | E(HARM)=0.000 E(CDIH)=13.846 E(NCS )=0.000 E(NOE )=98.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2911.994 E(kin)=9773.219 temperature=452.489 | | Etotal =-12685.214 grad(E)=34.201 E(BOND)=3218.746 E(ANGL)=2961.111 | | E(DIHE)=4102.132 E(IMPR)=498.704 E(VDW )=199.995 E(ELEC)=-23797.370 | | E(HARM)=0.000 E(CDIH)=23.697 E(NCS )=0.000 E(NOE )=107.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.107 E(kin)=71.433 temperature=3.307 | | Etotal =165.620 grad(E)=0.217 E(BOND)=56.775 E(ANGL)=64.152 | | E(DIHE)=13.231 E(IMPR)=34.447 E(VDW )=33.108 E(ELEC)=38.858 | | E(HARM)=0.000 E(CDIH)=5.602 E(NCS )=0.000 E(NOE )=7.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3119.804 E(kin)=9670.018 temperature=447.711 | | Etotal =-12789.822 grad(E)=34.341 E(BOND)=3223.169 E(ANGL)=2960.867 | | E(DIHE)=4140.401 E(IMPR)=479.164 E(VDW )=164.651 E(ELEC)=-23875.574 | | E(HARM)=0.000 E(CDIH)=19.243 E(NCS )=0.000 E(NOE )=98.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3090.601 E(kin)=9722.800 temperature=450.155 | | Etotal =-12813.401 grad(E)=34.069 E(BOND)=3204.528 E(ANGL)=2924.120 | | E(DIHE)=4113.883 E(IMPR)=460.157 E(VDW )=164.409 E(ELEC)=-23808.488 | | E(HARM)=0.000 E(CDIH)=23.108 E(NCS )=0.000 E(NOE )=104.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.086 E(kin)=61.918 temperature=2.867 | | Etotal =67.209 grad(E)=0.192 E(BOND)=44.447 E(ANGL)=27.866 | | E(DIHE)=13.737 E(IMPR)=11.810 E(VDW )=30.400 E(ELEC)=36.827 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=6.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3001.298 E(kin)=9748.010 temperature=451.322 | | Etotal =-12749.307 grad(E)=34.135 E(BOND)=3211.637 E(ANGL)=2942.615 | | E(DIHE)=4108.007 E(IMPR)=479.430 E(VDW )=182.202 E(ELEC)=-23802.929 | | E(HARM)=0.000 E(CDIH)=23.403 E(NCS )=0.000 E(NOE )=106.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=151.292 E(kin)=71.441 temperature=3.308 | | Etotal =141.709 grad(E)=0.215 E(BOND)=51.478 E(ANGL)=52.803 | | E(DIHE)=14.711 E(IMPR)=32.164 E(VDW )=36.425 E(ELEC)=38.262 | | E(HARM)=0.000 E(CDIH)=5.174 E(NCS )=0.000 E(NOE )=6.949 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 933016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3420.333 E(kin)=9737.321 temperature=450.827 | | Etotal =-13157.654 grad(E)=33.913 E(BOND)=3179.041 E(ANGL)=2915.322 | | E(DIHE)=4101.673 E(IMPR)=484.495 E(VDW )=434.880 E(ELEC)=-24400.586 | | E(HARM)=0.000 E(CDIH)=24.468 E(NCS )=0.000 E(NOE )=103.053 | | 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)=-3342.263 E(kin)=9756.698 temperature=451.725 | | Etotal =-13098.961 grad(E)=33.874 E(BOND)=3178.731 E(ANGL)=2874.263 | | E(DIHE)=4107.737 E(IMPR)=469.977 E(VDW )=303.131 E(ELEC)=-24170.210 | | E(HARM)=0.000 E(CDIH)=25.128 E(NCS )=0.000 E(NOE )=112.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.044 E(kin)=75.170 temperature=3.480 | | Etotal =116.358 grad(E)=0.265 E(BOND)=57.060 E(ANGL)=27.550 | | E(DIHE)=15.222 E(IMPR)=13.045 E(VDW )=121.378 E(ELEC)=176.993 | | E(HARM)=0.000 E(CDIH)=5.224 E(NCS )=0.000 E(NOE )=8.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3114.953 E(kin)=9750.906 temperature=451.456 | | Etotal =-12865.858 grad(E)=34.048 E(BOND)=3200.669 E(ANGL)=2919.831 | | E(DIHE)=4107.917 E(IMPR)=476.279 E(VDW )=222.512 E(ELEC)=-23925.356 | | E(HARM)=0.000 E(CDIH)=23.978 E(NCS )=0.000 E(NOE )=108.312 | | 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 150 steps ----------------------- | E(kin)+E(total)=214.426 E(kin)=72.821 temperature=3.372 | | Etotal =212.295 grad(E)=0.264 E(BOND)=55.611 E(ANGL)=56.124 | | E(DIHE)=14.884 E(IMPR)=27.681 E(VDW )=95.106 E(ELEC)=203.457 | | E(HARM)=0.000 E(CDIH)=5.254 E(NCS )=0.000 E(NOE )=8.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3392.704 E(kin)=9800.526 temperature=453.754 | | Etotal =-13193.230 grad(E)=33.419 E(BOND)=3139.874 E(ANGL)=2861.006 | | E(DIHE)=4107.567 E(IMPR)=444.499 E(VDW )=381.495 E(ELEC)=-24234.220 | | E(HARM)=0.000 E(CDIH)=15.036 E(NCS )=0.000 E(NOE )=91.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3422.858 E(kin)=9716.823 temperature=449.878 | | Etotal =-13139.681 grad(E)=33.802 E(BOND)=3173.905 E(ANGL)=2862.339 | | E(DIHE)=4121.193 E(IMPR)=457.157 E(VDW )=415.470 E(ELEC)=-24289.315 | | E(HARM)=0.000 E(CDIH)=20.469 E(NCS )=0.000 E(NOE )=99.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.585 E(kin)=52.522 temperature=2.432 | | Etotal =57.726 grad(E)=0.222 E(BOND)=41.788 E(ANGL)=35.527 | | E(DIHE)=10.018 E(IMPR)=13.618 E(VDW )=23.859 E(ELEC)=58.888 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3191.929 E(kin)=9742.385 temperature=451.062 | | Etotal =-12934.314 grad(E)=33.986 E(BOND)=3193.978 E(ANGL)=2905.458 | | E(DIHE)=4111.236 E(IMPR)=471.498 E(VDW )=270.751 E(ELEC)=-24016.346 | | E(HARM)=0.000 E(CDIH)=23.101 E(NCS )=0.000 E(NOE )=106.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=229.020 E(kin)=69.890 temperature=3.236 | | Etotal =220.666 grad(E)=0.275 E(BOND)=53.761 E(ANGL)=57.426 | | E(DIHE)=14.976 E(IMPR)=26.261 E(VDW )=117.929 E(ELEC)=238.224 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=8.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : -0.02585 0.00077 -0.00283 ang. mom. [amu A/ps] : -51313.27375-391356.69278 -52321.83596 kin. ener. [Kcal/mol] : 0.29311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-3723.312 E(kin)=9274.139 temperature=429.383 | | Etotal =-12997.450 grad(E)=33.038 E(BOND)=3074.505 E(ANGL)=2944.354 | | E(DIHE)=4107.567 E(IMPR)=622.299 E(VDW )=381.495 E(ELEC)=-24234.220 | | E(HARM)=0.000 E(CDIH)=15.036 E(NCS )=0.000 E(NOE )=91.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937693 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4253.360 E(kin)=9270.988 temperature=429.237 | | Etotal =-13524.349 grad(E)=32.191 E(BOND)=2941.029 E(ANGL)=2733.951 | | E(DIHE)=4077.470 E(IMPR)=513.232 E(VDW )=318.754 E(ELEC)=-24251.468 | | E(HARM)=0.000 E(CDIH)=24.917 E(NCS )=0.000 E(NOE )=117.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4078.794 E(kin)=9243.899 temperature=427.983 | | Etotal =-13322.693 grad(E)=32.791 E(BOND)=3050.592 E(ANGL)=2768.286 | | E(DIHE)=4114.082 E(IMPR)=540.625 E(VDW )=336.410 E(ELEC)=-24256.274 | | E(HARM)=0.000 E(CDIH)=19.673 E(NCS )=0.000 E(NOE )=103.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.752 E(kin)=67.843 temperature=3.141 | | Etotal =154.690 grad(E)=0.244 E(BOND)=56.788 E(ANGL)=42.251 | | E(DIHE)=23.018 E(IMPR)=28.268 E(VDW )=32.509 E(ELEC)=57.391 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=10.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4345.420 E(kin)=9177.062 temperature=424.888 | | Etotal =-13522.482 grad(E)=32.659 E(BOND)=2995.800 E(ANGL)=2779.347 | | E(DIHE)=4101.653 E(IMPR)=513.015 E(VDW )=245.269 E(ELEC)=-24303.777 | | E(HARM)=0.000 E(CDIH)=23.350 E(NCS )=0.000 E(NOE )=122.860 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4311.771 E(kin)=9190.842 temperature=425.526 | | Etotal =-13502.613 grad(E)=32.563 E(BOND)=3008.481 E(ANGL)=2753.817 | | E(DIHE)=4108.017 E(IMPR)=506.885 E(VDW )=281.791 E(ELEC)=-24297.907 | | E(HARM)=0.000 E(CDIH)=21.898 E(NCS )=0.000 E(NOE )=114.406 | | 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)=41.847 E(kin)=41.809 temperature=1.936 | | Etotal =57.161 grad(E)=0.228 E(BOND)=43.505 E(ANGL)=22.898 | | E(DIHE)=12.204 E(IMPR)=14.178 E(VDW )=60.671 E(ELEC)=19.994 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=7.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4195.282 E(kin)=9217.371 temperature=426.754 | | Etotal =-13412.653 grad(E)=32.677 E(BOND)=3029.536 E(ANGL)=2761.051 | | E(DIHE)=4111.050 E(IMPR)=523.755 E(VDW )=309.101 E(ELEC)=-24277.091 | | E(HARM)=0.000 E(CDIH)=20.786 E(NCS )=0.000 E(NOE )=109.160 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.417 E(kin)=62.283 temperature=2.884 | | Etotal =147.278 grad(E)=0.262 E(BOND)=54.792 E(ANGL)=34.743 | | E(DIHE)=18.671 E(IMPR)=28.012 E(VDW )=55.809 E(ELEC)=47.750 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=10.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 939586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942271 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4531.179 E(kin)=9151.419 temperature=423.701 | | Etotal =-13682.598 grad(E)=32.257 E(BOND)=2966.752 E(ANGL)=2743.690 | | E(DIHE)=4122.626 E(IMPR)=509.380 E(VDW )=284.686 E(ELEC)=-24427.021 | | E(HARM)=0.000 E(CDIH)=24.664 E(NCS )=0.000 E(NOE )=92.626 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4441.657 E(kin)=9200.366 temperature=425.967 | | Etotal =-13642.023 grad(E)=32.459 E(BOND)=2992.318 E(ANGL)=2737.372 | | E(DIHE)=4097.108 E(IMPR)=517.096 E(VDW )=271.545 E(ELEC)=-24387.081 | | E(HARM)=0.000 E(CDIH)=17.698 E(NCS )=0.000 E(NOE )=111.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.223 E(kin)=45.714 temperature=2.117 | | Etotal =61.479 grad(E)=0.122 E(BOND)=38.047 E(ANGL)=40.763 | | E(DIHE)=10.571 E(IMPR)=10.839 E(VDW )=58.319 E(ELEC)=50.648 | | E(HARM)=0.000 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=12.591 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4277.407 E(kin)=9211.702 temperature=426.492 | | Etotal =-13489.109 grad(E)=32.604 E(BOND)=3017.130 E(ANGL)=2753.158 | | E(DIHE)=4106.402 E(IMPR)=521.535 E(VDW )=296.582 E(ELEC)=-24313.754 | | E(HARM)=0.000 E(CDIH)=19.756 E(NCS )=0.000 E(NOE )=110.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=186.040 E(kin)=57.853 temperature=2.679 | | Etotal =165.565 grad(E)=0.248 E(BOND)=52.837 E(ANGL)=38.512 | | E(DIHE)=17.687 E(IMPR)=23.919 E(VDW )=59.360 E(ELEC)=71.158 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=11.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4602.799 E(kin)=9125.352 temperature=422.494 | | Etotal =-13728.150 grad(E)=32.437 E(BOND)=3020.129 E(ANGL)=2743.964 | | E(DIHE)=4097.534 E(IMPR)=484.363 E(VDW )=404.253 E(ELEC)=-24617.583 | | E(HARM)=0.000 E(CDIH)=28.773 E(NCS )=0.000 E(NOE )=110.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4537.831 E(kin)=9188.373 temperature=425.412 | | Etotal =-13726.204 grad(E)=32.368 E(BOND)=2974.903 E(ANGL)=2740.593 | | E(DIHE)=4117.697 E(IMPR)=509.375 E(VDW )=303.037 E(ELEC)=-24499.559 | | E(HARM)=0.000 E(CDIH)=22.798 E(NCS )=0.000 E(NOE )=104.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.940 E(kin)=56.084 temperature=2.597 | | Etotal =69.771 grad(E)=0.187 E(BOND)=40.658 E(ANGL)=40.391 | | E(DIHE)=11.243 E(IMPR)=13.475 E(VDW )=38.447 E(ELEC)=57.824 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=6.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4342.513 E(kin)=9205.870 temperature=426.222 | | Etotal =-13548.383 grad(E)=32.545 E(BOND)=3006.573 E(ANGL)=2750.017 | | E(DIHE)=4109.226 E(IMPR)=518.495 E(VDW )=298.196 E(ELEC)=-24360.205 | | E(HARM)=0.000 E(CDIH)=20.517 E(NCS )=0.000 E(NOE )=108.798 | | 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 200 steps ----------------------- | E(kin)+E(total)=197.938 E(kin)=58.297 temperature=2.699 | | Etotal =179.766 grad(E)=0.256 E(BOND)=53.305 E(ANGL)=39.368 | | E(DIHE)=17.034 E(IMPR)=22.410 E(VDW )=54.955 E(ELEC)=105.388 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=10.620 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.04989 0.02854 -0.01560 ang. mom. [amu A/ps] : 114644.77456 3696.93915 75444.00744 kin. ener. [Kcal/mol] : 1.53584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-4875.269 E(kin)=8640.082 temperature=400.026 | | Etotal =-13515.351 grad(E)=32.147 E(BOND)=2958.105 E(ANGL)=2825.042 | | E(DIHE)=4097.534 E(IMPR)=678.108 E(VDW )=404.253 E(ELEC)=-24617.583 | | E(HARM)=0.000 E(CDIH)=28.773 E(NCS )=0.000 E(NOE )=110.417 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 945738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5479.894 E(kin)=8694.463 temperature=402.544 | | Etotal =-14174.357 grad(E)=31.603 E(BOND)=2877.711 E(ANGL)=2549.751 | | E(DIHE)=4119.786 E(IMPR)=552.907 E(VDW )=329.889 E(ELEC)=-24716.917 | | E(HARM)=0.000 E(CDIH)=18.910 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5266.112 E(kin)=8714.856 temperature=403.488 | | Etotal =-13980.968 grad(E)=31.799 E(BOND)=2923.199 E(ANGL)=2654.723 | | E(DIHE)=4107.265 E(IMPR)=565.110 E(VDW )=325.783 E(ELEC)=-24683.989 | | E(HARM)=0.000 E(CDIH)=18.402 E(NCS )=0.000 E(NOE )=108.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=202.416 E(kin)=72.939 temperature=3.377 | | Etotal =175.136 grad(E)=0.242 E(BOND)=54.714 E(ANGL)=70.975 | | E(DIHE)=7.610 E(IMPR)=41.519 E(VDW )=22.304 E(ELEC)=44.993 | | E(HARM)=0.000 E(CDIH)=3.128 E(NCS )=0.000 E(NOE )=9.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5690.623 E(kin)=8601.394 temperature=398.235 | | Etotal =-14292.017 grad(E)=31.426 E(BOND)=2898.360 E(ANGL)=2563.177 | | E(DIHE)=4094.274 E(IMPR)=508.171 E(VDW )=353.755 E(ELEC)=-24852.075 | | E(HARM)=0.000 E(CDIH)=24.460 E(NCS )=0.000 E(NOE )=117.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5582.416 E(kin)=8663.514 temperature=401.111 | | Etotal =-14245.929 grad(E)=31.509 E(BOND)=2876.889 E(ANGL)=2585.120 | | E(DIHE)=4098.725 E(IMPR)=527.295 E(VDW )=290.279 E(ELEC)=-24746.194 | | E(HARM)=0.000 E(CDIH)=20.436 E(NCS )=0.000 E(NOE )=101.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.906 E(kin)=47.027 temperature=2.177 | | Etotal =81.249 grad(E)=0.175 E(BOND)=45.096 E(ANGL)=29.542 | | E(DIHE)=12.745 E(IMPR)=19.480 E(VDW )=36.481 E(ELEC)=53.935 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=7.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5424.264 E(kin)=8689.185 temperature=402.300 | | Etotal =-14113.449 grad(E)=31.654 E(BOND)=2900.044 E(ANGL)=2619.921 | | E(DIHE)=4102.995 E(IMPR)=546.203 E(VDW )=308.031 E(ELEC)=-24715.092 | | E(HARM)=0.000 E(CDIH)=19.419 E(NCS )=0.000 E(NOE )=105.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=218.641 E(kin)=66.519 temperature=3.080 | | Etotal =190.232 grad(E)=0.256 E(BOND)=55.225 E(ANGL)=64.546 | | E(DIHE)=11.332 E(IMPR)=37.539 E(VDW )=35.062 E(ELEC)=58.601 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=9.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5671.375 E(kin)=8721.323 temperature=403.788 | | Etotal =-14392.698 grad(E)=31.119 E(BOND)=2855.733 E(ANGL)=2608.213 | | E(DIHE)=4048.009 E(IMPR)=525.312 E(VDW )=334.020 E(ELEC)=-24916.253 | | E(HARM)=0.000 E(CDIH)=17.317 E(NCS )=0.000 E(NOE )=134.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5650.912 E(kin)=8639.164 temperature=399.984 | | Etotal =-14290.077 grad(E)=31.455 E(BOND)=2881.537 E(ANGL)=2602.029 | | E(DIHE)=4079.752 E(IMPR)=508.322 E(VDW )=354.941 E(ELEC)=-24855.996 | | E(HARM)=0.000 E(CDIH)=19.204 E(NCS )=0.000 E(NOE )=120.136 | | 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)=27.687 E(kin)=51.633 temperature=2.391 | | Etotal =55.266 grad(E)=0.197 E(BOND)=51.128 E(ANGL)=31.016 | | E(DIHE)=13.867 E(IMPR)=13.941 E(VDW )=15.311 E(ELEC)=45.587 | | E(HARM)=0.000 E(CDIH)=4.203 E(NCS )=0.000 E(NOE )=11.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5499.813 E(kin)=8672.511 temperature=401.528 | | Etotal =-14172.325 grad(E)=31.588 E(BOND)=2893.875 E(ANGL)=2613.957 | | E(DIHE)=4095.247 E(IMPR)=533.576 E(VDW )=323.667 E(ELEC)=-24762.060 | | E(HARM)=0.000 E(CDIH)=19.347 E(NCS )=0.000 E(NOE )=110.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.663 E(kin)=66.291 temperature=3.069 | | Etotal =179.098 grad(E)=0.256 E(BOND)=54.595 E(ANGL)=56.296 | | E(DIHE)=16.424 E(IMPR)=36.374 E(VDW )=37.238 E(ELEC)=85.989 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=12.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5742.842 E(kin)=8577.606 temperature=397.134 | | Etotal =-14320.448 grad(E)=31.412 E(BOND)=2983.045 E(ANGL)=2553.219 | | E(DIHE)=4106.756 E(IMPR)=522.444 E(VDW )=315.138 E(ELEC)=-24926.718 | | E(HARM)=0.000 E(CDIH)=16.150 E(NCS )=0.000 E(NOE )=109.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5757.258 E(kin)=8645.699 temperature=400.286 | | Etotal =-14402.957 grad(E)=31.319 E(BOND)=2868.930 E(ANGL)=2572.026 | | E(DIHE)=4075.766 E(IMPR)=523.172 E(VDW )=328.068 E(ELEC)=-24894.216 | | E(HARM)=0.000 E(CDIH)=17.627 E(NCS )=0.000 E(NOE )=105.671 | | 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 50 steps ----------------------- | E(kin)+E(total)=31.123 E(kin)=55.443 temperature=2.567 | | Etotal =53.531 grad(E)=0.193 E(BOND)=49.641 E(ANGL)=39.922 | | E(DIHE)=16.388 E(IMPR)=14.088 E(VDW )=8.157 E(ELEC)=42.221 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=12.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5564.175 E(kin)=8665.808 temperature=401.218 | | Etotal =-14229.983 grad(E)=31.521 E(BOND)=2887.639 E(ANGL)=2603.474 | | E(DIHE)=4090.377 E(IMPR)=530.975 E(VDW )=324.768 E(ELEC)=-24795.099 | | E(HARM)=0.000 E(CDIH)=18.917 E(NCS )=0.000 E(NOE )=108.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.895 E(kin)=64.801 temperature=3.000 | | Etotal =186.405 grad(E)=0.268 E(BOND)=54.481 E(ANGL)=55.723 | | E(DIHE)=18.456 E(IMPR)=32.592 E(VDW )=32.562 E(ELEC)=96.260 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=12.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.01197 0.00497 -0.03467 ang. mom. [amu A/ps] : 372592.76144 -9434.64264 7606.69947 kin. ener. [Kcal/mol] : 0.59310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-5907.634 E(kin)=8187.427 temperature=379.069 | | Etotal =-14095.061 grad(E)=31.229 E(BOND)=2922.741 E(ANGL)=2629.933 | | E(DIHE)=4106.756 E(IMPR)=731.423 E(VDW )=315.138 E(ELEC)=-24926.718 | | E(HARM)=0.000 E(CDIH)=16.150 E(NCS )=0.000 E(NOE )=109.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6631.229 E(kin)=8081.996 temperature=374.188 | | Etotal =-14713.225 grad(E)=30.563 E(BOND)=2835.581 E(ANGL)=2442.430 | | E(DIHE)=4104.576 E(IMPR)=563.737 E(VDW )=321.262 E(ELEC)=-25118.764 | | E(HARM)=0.000 E(CDIH)=18.720 E(NCS )=0.000 E(NOE )=119.234 | | 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)=-6356.167 E(kin)=8186.465 temperature=379.024 | | Etotal =-14542.632 grad(E)=30.786 E(BOND)=2847.878 E(ANGL)=2468.227 | | E(DIHE)=4103.874 E(IMPR)=574.480 E(VDW )=319.537 E(ELEC)=-24980.297 | | E(HARM)=0.000 E(CDIH)=17.725 E(NCS )=0.000 E(NOE )=105.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=214.508 E(kin)=61.908 temperature=2.866 | | Etotal =180.335 grad(E)=0.292 E(BOND)=50.584 E(ANGL)=46.205 | | E(DIHE)=7.024 E(IMPR)=54.797 E(VDW )=19.064 E(ELEC)=67.868 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=7.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6776.479 E(kin)=8110.116 temperature=375.490 | | Etotal =-14886.595 grad(E)=30.437 E(BOND)=2877.158 E(ANGL)=2373.762 | | E(DIHE)=4099.939 E(IMPR)=503.968 E(VDW )=550.942 E(ELEC)=-25424.614 | | E(HARM)=0.000 E(CDIH)=12.399 E(NCS )=0.000 E(NOE )=119.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6722.430 E(kin)=8118.773 temperature=375.890 | | Etotal =-14841.203 grad(E)=30.406 E(BOND)=2813.219 E(ANGL)=2439.448 | | E(DIHE)=4113.054 E(IMPR)=526.140 E(VDW )=403.808 E(ELEC)=-25263.964 | | E(HARM)=0.000 E(CDIH)=16.720 E(NCS )=0.000 E(NOE )=110.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.793 E(kin)=48.203 temperature=2.232 | | Etotal =60.400 grad(E)=0.175 E(BOND)=45.123 E(ANGL)=33.164 | | E(DIHE)=12.350 E(IMPR)=17.907 E(VDW )=74.842 E(ELEC)=104.707 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=11.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6539.298 E(kin)=8152.619 temperature=377.457 | | Etotal =-14691.917 grad(E)=30.596 E(BOND)=2830.548 E(ANGL)=2453.837 | | E(DIHE)=4108.464 E(IMPR)=550.310 E(VDW )=361.673 E(ELEC)=-25122.130 | | E(HARM)=0.000 E(CDIH)=17.222 E(NCS )=0.000 E(NOE )=108.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=240.382 E(kin)=64.989 temperature=3.009 | | Etotal =200.924 grad(E)=0.307 E(BOND)=50.968 E(ANGL)=42.714 | | E(DIHE)=11.045 E(IMPR)=47.391 E(VDW )=68.977 E(ELEC)=167.038 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=10.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6851.897 E(kin)=8186.539 temperature=379.028 | | Etotal =-15038.436 grad(E)=29.955 E(BOND)=2791.247 E(ANGL)=2330.816 | | E(DIHE)=4128.753 E(IMPR)=543.965 E(VDW )=419.134 E(ELEC)=-25371.187 | | E(HARM)=0.000 E(CDIH)=17.577 E(NCS )=0.000 E(NOE )=101.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6845.125 E(kin)=8109.177 temperature=375.446 | | Etotal =-14954.302 grad(E)=30.317 E(BOND)=2796.476 E(ANGL)=2401.711 | | E(DIHE)=4123.504 E(IMPR)=531.819 E(VDW )=391.962 E(ELEC)=-25316.199 | | E(HARM)=0.000 E(CDIH)=14.976 E(NCS )=0.000 E(NOE )=101.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.305 E(kin)=50.671 temperature=2.346 | | Etotal =54.122 grad(E)=0.255 E(BOND)=47.105 E(ANGL)=41.587 | | E(DIHE)=10.638 E(IMPR)=8.718 E(VDW )=58.974 E(ELEC)=77.134 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=7.123 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6641.241 E(kin)=8138.138 temperature=376.787 | | Etotal =-14779.379 grad(E)=30.503 E(BOND)=2819.191 E(ANGL)=2436.462 | | E(DIHE)=4113.478 E(IMPR)=544.146 E(VDW )=371.769 E(ELEC)=-25186.820 | | E(HARM)=0.000 E(CDIH)=16.474 E(NCS )=0.000 E(NOE )=105.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=244.243 E(kin)=63.961 temperature=2.961 | | Etotal =207.820 grad(E)=0.319 E(BOND)=52.244 E(ANGL)=48.955 | | E(DIHE)=13.012 E(IMPR)=39.982 E(VDW )=67.343 E(ELEC)=170.158 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=9.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 949348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6990.273 E(kin)=8156.754 temperature=377.649 | | Etotal =-15147.027 grad(E)=29.830 E(BOND)=2807.974 E(ANGL)=2309.085 | | E(DIHE)=4098.012 E(IMPR)=545.176 E(VDW )=458.824 E(ELEC)=-25489.591 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=111.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6933.737 E(kin)=8115.874 temperature=375.756 | | Etotal =-15049.612 grad(E)=30.243 E(BOND)=2786.822 E(ANGL)=2394.516 | | E(DIHE)=4114.485 E(IMPR)=540.953 E(VDW )=453.907 E(ELEC)=-25467.930 | | E(HARM)=0.000 E(CDIH)=16.661 E(NCS )=0.000 E(NOE )=110.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.372 E(kin)=36.397 temperature=1.685 | | Etotal =49.846 grad(E)=0.215 E(BOND)=51.173 E(ANGL)=36.281 | | E(DIHE)=9.188 E(IMPR)=10.166 E(VDW )=20.231 E(ELEC)=48.947 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=13.877 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6714.365 E(kin)=8132.572 temperature=376.529 | | Etotal =-14846.937 grad(E)=30.438 E(BOND)=2811.099 E(ANGL)=2425.975 | | E(DIHE)=4113.729 E(IMPR)=543.348 E(VDW )=392.303 E(ELEC)=-25257.098 | | E(HARM)=0.000 E(CDIH)=16.520 E(NCS )=0.000 E(NOE )=107.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=247.326 E(kin)=59.096 temperature=2.736 | | Etotal =216.114 grad(E)=0.317 E(BOND)=53.835 E(ANGL)=49.562 | | E(DIHE)=12.177 E(IMPR)=35.024 E(VDW )=69.055 E(ELEC)=192.694 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=11.228 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.01945 0.01379 0.00868 ang. mom. [amu A/ps] :-119262.24591 55895.10797 -22072.39713 kin. ener. [Kcal/mol] : 0.27877 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-7438.726 E(kin)=7473.203 temperature=346.001 | | Etotal =-14911.930 grad(E)=29.745 E(BOND)=2753.053 E(ANGL)=2381.032 | | E(DIHE)=4098.012 E(IMPR)=763.246 E(VDW )=458.824 E(ELEC)=-25489.591 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=111.597 | | 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 951420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7922.775 E(kin)=7598.350 temperature=351.795 | | Etotal =-15521.125 grad(E)=28.848 E(BOND)=2674.016 E(ANGL)=2266.602 | | E(DIHE)=4111.450 E(IMPR)=544.096 E(VDW )=332.628 E(ELEC)=-25565.222 | | E(HARM)=0.000 E(CDIH)=17.506 E(NCS )=0.000 E(NOE )=97.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7714.649 E(kin)=7619.991 temperature=352.797 | | Etotal =-15334.640 grad(E)=29.276 E(BOND)=2647.154 E(ANGL)=2325.590 | | E(DIHE)=4118.462 E(IMPR)=588.056 E(VDW )=367.020 E(ELEC)=-25499.988 | | E(HARM)=0.000 E(CDIH)=15.754 E(NCS )=0.000 E(NOE )=103.312 | | 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 50 steps ----------------------- | E(kin)+E(total)=178.265 E(kin)=57.328 temperature=2.654 | | Etotal =168.291 grad(E)=0.226 E(BOND)=55.642 E(ANGL)=48.091 | | E(DIHE)=13.101 E(IMPR)=52.205 E(VDW )=38.539 E(ELEC)=52.534 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=13.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 952600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8144.389 E(kin)=7527.135 temperature=348.498 | | Etotal =-15671.524 grad(E)=28.864 E(BOND)=2671.669 E(ANGL)=2224.926 | | E(DIHE)=4140.156 E(IMPR)=562.253 E(VDW )=555.377 E(ELEC)=-25953.017 | | E(HARM)=0.000 E(CDIH)=20.628 E(NCS )=0.000 E(NOE )=106.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8058.888 E(kin)=7586.180 temperature=351.232 | | Etotal =-15645.069 grad(E)=28.994 E(BOND)=2616.960 E(ANGL)=2273.808 | | E(DIHE)=4126.568 E(IMPR)=536.857 E(VDW )=463.461 E(ELEC)=-25786.145 | | E(HARM)=0.000 E(CDIH)=15.400 E(NCS )=0.000 E(NOE )=108.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.481 E(kin)=45.291 temperature=2.097 | | Etotal =82.580 grad(E)=0.194 E(BOND)=48.304 E(ANGL)=38.024 | | E(DIHE)=12.069 E(IMPR)=14.258 E(VDW )=69.571 E(ELEC)=125.340 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=6.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7886.769 E(kin)=7603.085 temperature=352.015 | | Etotal =-15489.854 grad(E)=29.135 E(BOND)=2632.057 E(ANGL)=2299.699 | | E(DIHE)=4122.515 E(IMPR)=562.456 E(VDW )=415.240 E(ELEC)=-25643.067 | | E(HARM)=0.000 E(CDIH)=15.577 E(NCS )=0.000 E(NOE )=105.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=221.357 E(kin)=54.357 temperature=2.517 | | Etotal =204.113 grad(E)=0.254 E(BOND)=54.245 E(ANGL)=50.494 | | E(DIHE)=13.232 E(IMPR)=46.040 E(VDW )=74.080 E(ELEC)=172.355 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=10.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8177.256 E(kin)=7517.894 temperature=348.070 | | Etotal =-15695.150 grad(E)=29.094 E(BOND)=2683.947 E(ANGL)=2228.829 | | E(DIHE)=4148.172 E(IMPR)=525.640 E(VDW )=496.654 E(ELEC)=-25906.415 | | E(HARM)=0.000 E(CDIH)=15.857 E(NCS )=0.000 E(NOE )=112.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8151.265 E(kin)=7564.340 temperature=350.221 | | Etotal =-15715.604 grad(E)=28.891 E(BOND)=2622.737 E(ANGL)=2251.449 | | E(DIHE)=4137.810 E(IMPR)=524.404 E(VDW )=579.496 E(ELEC)=-25947.157 | | E(HARM)=0.000 E(CDIH)=13.021 E(NCS )=0.000 E(NOE )=102.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.135 E(kin)=46.409 temperature=2.149 | | Etotal =46.549 grad(E)=0.223 E(BOND)=45.948 E(ANGL)=33.865 | | E(DIHE)=6.193 E(IMPR)=11.392 E(VDW )=33.688 E(ELEC)=34.761 | | E(HARM)=0.000 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=5.541 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7974.934 E(kin)=7590.170 temperature=351.417 | | Etotal =-15565.104 grad(E)=29.054 E(BOND)=2628.950 E(ANGL)=2283.616 | | E(DIHE)=4127.613 E(IMPR)=549.772 E(VDW )=469.992 E(ELEC)=-25744.430 | | E(HARM)=0.000 E(CDIH)=14.725 E(NCS )=0.000 E(NOE )=104.658 | | 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 150 steps ----------------------- | E(kin)+E(total)=219.746 E(kin)=54.967 temperature=2.545 | | Etotal =199.555 grad(E)=0.270 E(BOND)=51.814 E(ANGL)=50.984 | | E(DIHE)=13.472 E(IMPR)=42.168 E(VDW )=100.162 E(ELEC)=201.881 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=9.446 | | 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 957074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8192.531 E(kin)=7533.718 temperature=348.803 | | Etotal =-15726.248 grad(E)=29.211 E(BOND)=2654.835 E(ANGL)=2244.286 | | E(DIHE)=4110.874 E(IMPR)=505.260 E(VDW )=437.002 E(ELEC)=-25814.607 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=119.642 | | 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)=-8193.805 E(kin)=7563.099 temperature=350.163 | | Etotal =-15756.903 grad(E)=28.811 E(BOND)=2601.567 E(ANGL)=2241.352 | | E(DIHE)=4118.371 E(IMPR)=528.509 E(VDW )=452.440 E(ELEC)=-25823.316 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=108.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.654 E(kin)=34.895 temperature=1.616 | | Etotal =40.408 grad(E)=0.172 E(BOND)=34.115 E(ANGL)=27.128 | | E(DIHE)=12.204 E(IMPR)=18.041 E(VDW )=16.851 E(ELEC)=33.328 | | E(HARM)=0.000 E(CDIH)=3.874 E(NCS )=0.000 E(NOE )=4.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8029.652 E(kin)=7583.402 temperature=351.103 | | Etotal =-15613.054 grad(E)=28.993 E(BOND)=2622.104 E(ANGL)=2273.050 | | E(DIHE)=4125.303 E(IMPR)=544.456 E(VDW )=465.604 E(ELEC)=-25764.152 | | E(HARM)=0.000 E(CDIH)=14.874 E(NCS )=0.000 E(NOE )=105.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.956 E(kin)=52.037 temperature=2.409 | | Etotal =192.801 grad(E)=0.270 E(BOND)=49.448 E(ANGL)=49.683 | | E(DIHE)=13.761 E(IMPR)=38.727 E(VDW )=87.482 E(ELEC)=178.918 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=8.691 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.00981 0.00521 0.01883 ang. mom. [amu A/ps] : 280231.99649 214843.48433 -32424.14572 kin. ener. [Kcal/mol] : 0.20693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-8413.587 E(kin)=7092.639 temperature=328.381 | | Etotal =-15506.227 grad(E)=29.230 E(BOND)=2602.394 E(ANGL)=2314.645 | | E(DIHE)=4110.874 E(IMPR)=707.364 E(VDW )=437.002 E(ELEC)=-25814.607 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=119.642 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 960456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9182.735 E(kin)=7056.050 temperature=326.687 | | Etotal =-16238.785 grad(E)=28.253 E(BOND)=2531.809 E(ANGL)=2096.643 | | E(DIHE)=4161.248 E(IMPR)=493.415 E(VDW )=546.763 E(ELEC)=-26203.545 | | E(HARM)=0.000 E(CDIH)=12.167 E(NCS )=0.000 E(NOE )=122.715 | | 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)=-8938.188 E(kin)=7112.788 temperature=329.314 | | Etotal =-16050.975 grad(E)=28.442 E(BOND)=2519.114 E(ANGL)=2149.474 | | E(DIHE)=4131.044 E(IMPR)=550.430 E(VDW )=531.991 E(ELEC)=-26061.611 | | E(HARM)=0.000 E(CDIH)=15.587 E(NCS )=0.000 E(NOE )=112.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=238.879 E(kin)=68.886 temperature=3.189 | | Etotal =184.202 grad(E)=0.241 E(BOND)=42.477 E(ANGL)=49.119 | | E(DIHE)=12.164 E(IMPR)=48.911 E(VDW )=37.590 E(ELEC)=125.817 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=7.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9428.350 E(kin)=7088.475 temperature=328.189 | | Etotal =-16516.825 grad(E)=27.801 E(BOND)=2438.304 E(ANGL)=2098.898 | | E(DIHE)=4139.252 E(IMPR)=507.443 E(VDW )=652.990 E(ELEC)=-26475.320 | | E(HARM)=0.000 E(CDIH)=13.253 E(NCS )=0.000 E(NOE )=108.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9336.610 E(kin)=7050.461 temperature=326.429 | | Etotal =-16387.071 grad(E)=28.021 E(BOND)=2479.788 E(ANGL)=2119.881 | | E(DIHE)=4136.910 E(IMPR)=510.949 E(VDW )=640.358 E(ELEC)=-26398.292 | | E(HARM)=0.000 E(CDIH)=15.102 E(NCS )=0.000 E(NOE )=108.234 | | 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)=81.893 E(kin)=41.960 temperature=1.943 | | Etotal =80.945 grad(E)=0.150 E(BOND)=40.164 E(ANGL)=36.562 | | E(DIHE)=7.793 E(IMPR)=12.707 E(VDW )=53.600 E(ELEC)=109.966 | | E(HARM)=0.000 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=5.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9137.399 E(kin)=7081.624 temperature=327.872 | | Etotal =-16219.023 grad(E)=28.232 E(BOND)=2499.451 E(ANGL)=2134.677 | | E(DIHE)=4133.977 E(IMPR)=530.689 E(VDW )=586.174 E(ELEC)=-26229.952 | | E(HARM)=0.000 E(CDIH)=15.344 E(NCS )=0.000 E(NOE )=110.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=267.526 E(kin)=64.993 temperature=3.009 | | Etotal =220.185 grad(E)=0.291 E(BOND)=45.775 E(ANGL)=45.757 | | E(DIHE)=10.627 E(IMPR)=40.824 E(VDW )=71.266 E(ELEC)=205.669 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=7.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9467.909 E(kin)=7026.026 temperature=325.297 | | Etotal =-16493.935 grad(E)=27.980 E(BOND)=2448.314 E(ANGL)=2114.217 | | E(DIHE)=4158.400 E(IMPR)=539.842 E(VDW )=665.455 E(ELEC)=-26531.666 | | E(HARM)=0.000 E(CDIH)=11.696 E(NCS )=0.000 E(NOE )=99.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9422.711 E(kin)=7023.838 temperature=325.196 | | Etotal =-16446.549 grad(E)=27.915 E(BOND)=2467.741 E(ANGL)=2127.597 | | E(DIHE)=4148.454 E(IMPR)=498.082 E(VDW )=652.675 E(ELEC)=-26458.957 | | E(HARM)=0.000 E(CDIH)=13.894 E(NCS )=0.000 E(NOE )=103.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.899 E(kin)=35.616 temperature=1.649 | | Etotal =42.993 grad(E)=0.124 E(BOND)=43.806 E(ANGL)=29.510 | | E(DIHE)=9.393 E(IMPR)=23.376 E(VDW )=20.328 E(ELEC)=57.567 | | E(HARM)=0.000 E(CDIH)=2.974 E(NCS )=0.000 E(NOE )=5.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9232.503 E(kin)=7062.362 temperature=326.980 | | Etotal =-16294.865 grad(E)=28.126 E(BOND)=2488.881 E(ANGL)=2132.317 | | E(DIHE)=4138.802 E(IMPR)=519.820 E(VDW )=608.341 E(ELEC)=-26306.287 | | E(HARM)=0.000 E(CDIH)=14.861 E(NCS )=0.000 E(NOE )=108.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=256.861 E(kin)=63.095 temperature=2.921 | | Etotal =210.810 grad(E)=0.289 E(BOND)=47.539 E(ANGL)=41.197 | | E(DIHE)=12.300 E(IMPR)=39.108 E(VDW )=67.130 E(ELEC)=202.382 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=7.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9608.288 E(kin)=7060.614 temperature=326.899 | | Etotal =-16668.903 grad(E)=27.779 E(BOND)=2467.754 E(ANGL)=2030.953 | | E(DIHE)=4159.387 E(IMPR)=505.106 E(VDW )=685.849 E(ELEC)=-26641.384 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=111.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9572.746 E(kin)=7037.086 temperature=325.809 | | Etotal =-16609.832 grad(E)=27.780 E(BOND)=2463.230 E(ANGL)=2093.034 | | E(DIHE)=4146.239 E(IMPR)=524.119 E(VDW )=662.168 E(ELEC)=-26612.904 | | E(HARM)=0.000 E(CDIH)=16.170 E(NCS )=0.000 E(NOE )=98.112 | | 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 50 steps ----------------------- | E(kin)+E(total)=57.941 E(kin)=40.725 temperature=1.886 | | Etotal =60.970 grad(E)=0.166 E(BOND)=43.254 E(ANGL)=28.986 | | E(DIHE)=8.567 E(IMPR)=15.626 E(VDW )=29.425 E(ELEC)=56.471 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=5.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9317.564 E(kin)=7056.043 temperature=326.687 | | Etotal =-16373.607 grad(E)=28.040 E(BOND)=2482.468 E(ANGL)=2122.496 | | E(DIHE)=4140.662 E(IMPR)=520.895 E(VDW )=621.798 E(ELEC)=-26382.941 | | E(HARM)=0.000 E(CDIH)=15.188 E(NCS )=0.000 E(NOE )=105.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=268.381 E(kin)=59.331 temperature=2.747 | | Etotal =229.915 grad(E)=0.303 E(BOND)=47.813 E(ANGL)=42.099 | | E(DIHE)=11.924 E(IMPR)=34.808 E(VDW )=64.339 E(ELEC)=221.684 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=8.397 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.01288 -0.01382 -0.00240 ang. mom. [amu A/ps] : 303966.09881 172842.34355-198796.64916 kin. ener. [Kcal/mol] : 0.15705 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-9939.513 E(kin)=6514.916 temperature=301.634 | | Etotal =-16454.429 grad(E)=27.931 E(BOND)=2420.009 E(ANGL)=2095.198 | | E(DIHE)=4159.387 E(IMPR)=703.079 E(VDW )=685.849 E(ELEC)=-26641.384 | | E(HARM)=0.000 E(CDIH)=11.602 E(NCS )=0.000 E(NOE )=111.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 969279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10651.236 E(kin)=6464.696 temperature=299.308 | | Etotal =-17115.933 grad(E)=27.135 E(BOND)=2353.097 E(ANGL)=1999.450 | | E(DIHE)=4152.857 E(IMPR)=493.651 E(VDW )=655.185 E(ELEC)=-26882.535 | | E(HARM)=0.000 E(CDIH)=9.620 E(NCS )=0.000 E(NOE )=102.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10358.664 E(kin)=6566.384 temperature=304.016 | | Etotal =-16925.048 grad(E)=27.297 E(BOND)=2366.288 E(ANGL)=2035.772 | | E(DIHE)=4149.381 E(IMPR)=529.286 E(VDW )=643.961 E(ELEC)=-26767.969 | | E(HARM)=0.000 E(CDIH)=14.724 E(NCS )=0.000 E(NOE )=103.510 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=212.255 E(kin)=42.535 temperature=1.969 | | Etotal =185.062 grad(E)=0.237 E(BOND)=34.131 E(ANGL)=37.586 | | E(DIHE)=9.151 E(IMPR)=43.849 E(VDW )=35.263 E(ELEC)=87.794 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=5.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10710.844 E(kin)=6517.881 temperature=301.771 | | Etotal =-17228.725 grad(E)=26.936 E(BOND)=2271.643 E(ANGL)=2030.001 | | E(DIHE)=4140.682 E(IMPR)=473.868 E(VDW )=775.723 E(ELEC)=-27040.061 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=110.910 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10704.991 E(kin)=6487.210 temperature=300.351 | | Etotal =-17192.201 grad(E)=26.954 E(BOND)=2329.535 E(ANGL)=1983.397 | | E(DIHE)=4151.108 E(IMPR)=465.003 E(VDW )=733.677 E(ELEC)=-26977.476 | | E(HARM)=0.000 E(CDIH)=13.549 E(NCS )=0.000 E(NOE )=109.006 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.707 E(kin)=34.042 temperature=1.576 | | Etotal =35.590 grad(E)=0.146 E(BOND)=35.780 E(ANGL)=31.628 | | E(DIHE)=11.017 E(IMPR)=16.535 E(VDW )=40.098 E(ELEC)=51.685 | | E(HARM)=0.000 E(CDIH)=2.933 E(NCS )=0.000 E(NOE )=4.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10531.828 E(kin)=6526.797 temperature=302.184 | | Etotal =-17058.624 grad(E)=27.125 E(BOND)=2347.912 E(ANGL)=2009.585 | | E(DIHE)=4150.244 E(IMPR)=497.144 E(VDW )=688.819 E(ELEC)=-26872.723 | | E(HARM)=0.000 E(CDIH)=14.137 E(NCS )=0.000 E(NOE )=106.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.767 E(kin)=55.238 temperature=2.557 | | Etotal =188.680 grad(E)=0.261 E(BOND)=39.500 E(ANGL)=43.500 | | E(DIHE)=10.164 E(IMPR)=46.164 E(VDW )=58.634 E(ELEC)=127.133 | | E(HARM)=0.000 E(CDIH)=3.660 E(NCS )=0.000 E(NOE )=5.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10875.397 E(kin)=6441.180 temperature=298.220 | | Etotal =-17316.577 grad(E)=26.903 E(BOND)=2275.047 E(ANGL)=2015.578 | | E(DIHE)=4151.895 E(IMPR)=453.784 E(VDW )=727.466 E(ELEC)=-27063.697 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=107.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10800.072 E(kin)=6498.452 temperature=300.871 | | Etotal =-17298.524 grad(E)=26.840 E(BOND)=2324.332 E(ANGL)=1972.600 | | E(DIHE)=4142.042 E(IMPR)=463.910 E(VDW )=795.614 E(ELEC)=-27120.365 | | E(HARM)=0.000 E(CDIH)=11.939 E(NCS )=0.000 E(NOE )=111.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.235 E(kin)=35.300 temperature=1.634 | | Etotal =42.207 grad(E)=0.089 E(BOND)=41.018 E(ANGL)=31.038 | | E(DIHE)=8.101 E(IMPR)=10.487 E(VDW )=33.133 E(ELEC)=39.465 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=10.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10621.242 E(kin)=6517.349 temperature=301.746 | | Etotal =-17138.591 grad(E)=27.030 E(BOND)=2340.052 E(ANGL)=1997.256 | | E(DIHE)=4147.510 E(IMPR)=486.066 E(VDW )=724.418 E(ELEC)=-26955.270 | | E(HARM)=0.000 E(CDIH)=13.404 E(NCS )=0.000 E(NOE )=107.973 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.103 E(kin)=51.264 temperature=2.373 | | Etotal =192.656 grad(E)=0.257 E(BOND)=41.528 E(ANGL)=43.435 | | E(DIHE)=10.281 E(IMPR)=41.266 E(VDW )=72.058 E(ELEC)=157.869 | | E(HARM)=0.000 E(CDIH)=3.575 E(NCS )=0.000 E(NOE )=7.929 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 969806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10898.520 E(kin)=6542.615 temperature=302.916 | | Etotal =-17441.135 grad(E)=26.566 E(BOND)=2256.376 E(ANGL)=1966.668 | | E(DIHE)=4141.353 E(IMPR)=442.995 E(VDW )=713.236 E(ELEC)=-27080.303 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=104.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10827.933 E(kin)=6484.344 temperature=300.218 | | Etotal =-17312.277 grad(E)=26.811 E(BOND)=2314.551 E(ANGL)=1968.205 | | E(DIHE)=4138.152 E(IMPR)=462.270 E(VDW )=709.679 E(ELEC)=-27025.312 | | E(HARM)=0.000 E(CDIH)=14.701 E(NCS )=0.000 E(NOE )=105.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.224 E(kin)=40.220 temperature=1.862 | | Etotal =54.398 grad(E)=0.111 E(BOND)=29.309 E(ANGL)=17.582 | | E(DIHE)=7.845 E(IMPR)=19.958 E(VDW )=26.173 E(ELEC)=51.128 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=7.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10672.915 E(kin)=6509.097 temperature=301.364 | | Etotal =-17182.012 grad(E)=26.975 E(BOND)=2333.676 E(ANGL)=1989.993 | | E(DIHE)=4145.171 E(IMPR)=480.117 E(VDW )=720.733 E(ELEC)=-26972.781 | | E(HARM)=0.000 E(CDIH)=13.728 E(NCS )=0.000 E(NOE )=107.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.760 E(kin)=50.791 temperature=2.352 | | Etotal =185.023 grad(E)=0.249 E(BOND)=40.375 E(ANGL)=40.626 | | E(DIHE)=10.539 E(IMPR)=38.509 E(VDW )=64.080 E(ELEC)=142.356 | | E(HARM)=0.000 E(CDIH)=3.647 E(NCS )=0.000 E(NOE )=7.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : -0.02955 -0.00182 -0.00073 ang. mom. [amu A/ps] : 77735.36437-238497.01307 330626.02475 kin. ener. [Kcal/mol] : 0.37975 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-11423.159 E(kin)=5847.915 temperature=270.752 | | Etotal =-17271.074 grad(E)=26.872 E(BOND)=2214.280 E(ANGL)=2030.395 | | E(DIHE)=4141.353 E(IMPR)=591.425 E(VDW )=713.236 E(ELEC)=-27080.303 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=104.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11939.364 E(kin)=5979.498 temperature=276.844 | | Etotal =-17918.862 grad(E)=26.246 E(BOND)=2159.908 E(ANGL)=1866.378 | | E(DIHE)=4136.040 E(IMPR)=465.714 E(VDW )=856.484 E(ELEC)=-27524.307 | | E(HARM)=0.000 E(CDIH)=12.307 E(NCS )=0.000 E(NOE )=108.615 | | 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)=-11695.893 E(kin)=6006.316 temperature=278.086 | | Etotal =-17702.209 grad(E)=26.295 E(BOND)=2236.368 E(ANGL)=1872.684 | | E(DIHE)=4142.781 E(IMPR)=451.685 E(VDW )=774.538 E(ELEC)=-27303.401 | | E(HARM)=0.000 E(CDIH)=13.064 E(NCS )=0.000 E(NOE )=110.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.596 E(kin)=39.284 temperature=1.819 | | Etotal =154.804 grad(E)=0.210 E(BOND)=43.877 E(ANGL)=44.493 | | E(DIHE)=5.503 E(IMPR)=28.190 E(VDW )=51.500 E(ELEC)=144.092 | | E(HARM)=0.000 E(CDIH)=3.648 E(NCS )=0.000 E(NOE )=8.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 973584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12057.002 E(kin)=5921.586 temperature=274.163 | | Etotal =-17978.589 grad(E)=26.079 E(BOND)=2184.546 E(ANGL)=1881.087 | | E(DIHE)=4142.919 E(IMPR)=402.587 E(VDW )=936.462 E(ELEC)=-27656.766 | | E(HARM)=0.000 E(CDIH)=11.038 E(NCS )=0.000 E(NOE )=119.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12009.127 E(kin)=5951.988 temperature=275.571 | | Etotal =-17961.115 grad(E)=25.954 E(BOND)=2214.767 E(ANGL)=1849.712 | | E(DIHE)=4144.233 E(IMPR)=429.136 E(VDW )=894.889 E(ELEC)=-27607.765 | | E(HARM)=0.000 E(CDIH)=11.592 E(NCS )=0.000 E(NOE )=102.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.415 E(kin)=26.551 temperature=1.229 | | Etotal =33.951 grad(E)=0.151 E(BOND)=31.964 E(ANGL)=24.151 | | E(DIHE)=6.574 E(IMPR)=21.304 E(VDW )=22.845 E(ELEC)=30.567 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=11.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11852.510 E(kin)=5979.152 temperature=276.828 | | Etotal =-17831.662 grad(E)=26.124 E(BOND)=2225.567 E(ANGL)=1861.198 | | E(DIHE)=4143.507 E(IMPR)=440.411 E(VDW )=834.714 E(ELEC)=-27455.583 | | E(HARM)=0.000 E(CDIH)=12.328 E(NCS )=0.000 E(NOE )=106.196 | | 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 100 steps ----------------------- | E(kin)+E(total)=193.810 E(kin)=43.150 temperature=1.998 | | Etotal =171.221 grad(E)=0.250 E(BOND)=39.876 E(ANGL)=37.595 | | E(DIHE)=6.106 E(IMPR)=27.411 E(VDW )=72.168 E(ELEC)=184.412 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=11.147 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 975682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12169.918 E(kin)=5910.476 temperature=273.649 | | Etotal =-18080.394 grad(E)=25.871 E(BOND)=2228.703 E(ANGL)=1794.971 | | E(DIHE)=4142.011 E(IMPR)=430.599 E(VDW )=896.476 E(ELEC)=-27684.290 | | E(HARM)=0.000 E(CDIH)=10.194 E(NCS )=0.000 E(NOE )=100.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12125.941 E(kin)=5953.045 temperature=275.619 | | Etotal =-18078.986 grad(E)=25.820 E(BOND)=2205.641 E(ANGL)=1825.683 | | E(DIHE)=4132.352 E(IMPR)=416.557 E(VDW )=928.534 E(ELEC)=-27703.341 | | E(HARM)=0.000 E(CDIH)=10.886 E(NCS )=0.000 E(NOE )=104.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.258 E(kin)=31.604 temperature=1.463 | | Etotal =47.257 grad(E)=0.115 E(BOND)=27.890 E(ANGL)=14.951 | | E(DIHE)=8.422 E(IMPR)=15.135 E(VDW )=11.389 E(ELEC)=25.734 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=7.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11943.654 E(kin)=5970.450 temperature=276.425 | | Etotal =-17914.103 grad(E)=26.023 E(BOND)=2218.925 E(ANGL)=1849.360 | | E(DIHE)=4139.789 E(IMPR)=432.460 E(VDW )=865.987 E(ELEC)=-27538.169 | | E(HARM)=0.000 E(CDIH)=11.847 E(NCS )=0.000 E(NOE )=105.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.620 E(kin)=41.542 temperature=1.923 | | Etotal =184.070 grad(E)=0.258 E(BOND)=37.518 E(ANGL)=36.015 | | E(DIHE)=8.726 E(IMPR)=26.528 E(VDW )=73.969 E(ELEC)=191.137 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=10.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 979376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12169.049 E(kin)=5929.376 temperature=274.524 | | Etotal =-18098.425 grad(E)=25.565 E(BOND)=2203.200 E(ANGL)=1839.220 | | E(DIHE)=4143.655 E(IMPR)=455.399 E(VDW )=940.531 E(ELEC)=-27785.902 | | E(HARM)=0.000 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=95.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12161.093 E(kin)=5939.292 temperature=274.983 | | Etotal =-18100.385 grad(E)=25.778 E(BOND)=2199.238 E(ANGL)=1830.284 | | E(DIHE)=4141.095 E(IMPR)=435.524 E(VDW )=934.294 E(ELEC)=-27759.018 | | E(HARM)=0.000 E(CDIH)=12.214 E(NCS )=0.000 E(NOE )=105.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.623 E(kin)=32.095 temperature=1.486 | | Etotal =32.537 grad(E)=0.123 E(BOND)=31.732 E(ANGL)=27.422 | | E(DIHE)=5.136 E(IMPR)=11.814 E(VDW )=34.771 E(ELEC)=46.322 | | E(HARM)=0.000 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=5.085 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11998.014 E(kin)=5962.660 temperature=276.065 | | Etotal =-17960.674 grad(E)=25.962 E(BOND)=2214.004 E(ANGL)=1844.591 | | E(DIHE)=4140.115 E(IMPR)=433.226 E(VDW )=883.064 E(ELEC)=-27593.382 | | E(HARM)=0.000 E(CDIH)=11.939 E(NCS )=0.000 E(NOE )=105.770 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.583 E(kin)=41.639 temperature=1.928 | | Etotal =179.395 grad(E)=0.255 E(BOND)=37.149 E(ANGL)=35.057 | | E(DIHE)=8.002 E(IMPR)=23.758 E(VDW )=72.668 E(ELEC)=192.566 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=9.200 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.00705 -0.00640 -0.02867 ang. mom. [amu A/ps] :-236874.79539 71372.53758 29582.96954 kin. ener. [Kcal/mol] : 0.39518 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-12505.401 E(kin)=5416.528 temperature=250.779 | | Etotal =-17921.930 grad(E)=26.036 E(BOND)=2161.943 E(ANGL)=1903.875 | | E(DIHE)=4143.655 E(IMPR)=608.496 E(VDW )=940.531 E(ELEC)=-27785.902 | | E(HARM)=0.000 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=95.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 983031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13209.462 E(kin)=5396.113 temperature=249.834 | | Etotal =-18605.575 grad(E)=25.111 E(BOND)=2085.075 E(ANGL)=1696.608 | | E(DIHE)=4128.857 E(IMPR)=426.592 E(VDW )=946.774 E(ELEC)=-28003.152 | | E(HARM)=0.000 E(CDIH)=12.239 E(NCS )=0.000 E(NOE )=101.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12945.616 E(kin)=5485.506 temperature=253.973 | | Etotal =-18431.122 grad(E)=25.293 E(BOND)=2113.349 E(ANGL)=1726.178 | | E(DIHE)=4146.927 E(IMPR)=441.607 E(VDW )=907.119 E(ELEC)=-27882.006 | | E(HARM)=0.000 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=105.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=207.642 E(kin)=53.172 temperature=2.462 | | Etotal =168.951 grad(E)=0.287 E(BOND)=37.431 E(ANGL)=35.113 | | E(DIHE)=6.985 E(IMPR)=37.062 E(VDW )=16.199 E(ELEC)=94.303 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=4.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 984679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13316.972 E(kin)=5426.799 temperature=251.255 | | Etotal =-18743.771 grad(E)=24.920 E(BOND)=2040.381 E(ANGL)=1706.551 | | E(DIHE)=4137.014 E(IMPR)=406.924 E(VDW )=1061.969 E(ELEC)=-28187.102 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=83.642 | | 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)=-13311.869 E(kin)=5413.217 temperature=250.626 | | Etotal =-18725.086 grad(E)=24.886 E(BOND)=2078.464 E(ANGL)=1684.060 | | E(DIHE)=4138.971 E(IMPR)=412.209 E(VDW )=1024.926 E(ELEC)=-28169.407 | | E(HARM)=0.000 E(CDIH)=11.456 E(NCS )=0.000 E(NOE )=94.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.488 E(kin)=28.337 temperature=1.312 | | Etotal =40.074 grad(E)=0.118 E(BOND)=24.128 E(ANGL)=22.703 | | E(DIHE)=4.178 E(IMPR)=12.582 E(VDW )=37.775 E(ELEC)=51.647 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13128.743 E(kin)=5449.361 temperature=252.300 | | Etotal =-18578.104 grad(E)=25.089 E(BOND)=2095.906 E(ANGL)=1705.119 | | E(DIHE)=4142.949 E(IMPR)=426.908 E(VDW )=966.022 E(ELEC)=-28025.707 | | E(HARM)=0.000 E(CDIH)=10.597 E(NCS )=0.000 E(NOE )=100.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=237.109 E(kin)=55.871 temperature=2.587 | | Etotal =191.518 grad(E)=0.299 E(BOND)=35.998 E(ANGL)=36.299 | | E(DIHE)=6.996 E(IMPR)=31.337 E(VDW )=65.683 E(ELEC)=162.573 | | E(HARM)=0.000 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=7.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 987429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13327.177 E(kin)=5412.803 temperature=250.607 | | Etotal =-18739.980 grad(E)=24.964 E(BOND)=2079.986 E(ANGL)=1744.587 | | E(DIHE)=4119.112 E(IMPR)=387.714 E(VDW )=965.579 E(ELEC)=-28147.339 | | E(HARM)=0.000 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=101.627 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13340.213 E(kin)=5401.524 temperature=250.085 | | Etotal =-18741.737 grad(E)=24.828 E(BOND)=2080.753 E(ANGL)=1693.822 | | E(DIHE)=4125.805 E(IMPR)=408.722 E(VDW )=1067.477 E(ELEC)=-28228.530 | | E(HARM)=0.000 E(CDIH)=8.802 E(NCS )=0.000 E(NOE )=101.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.925 E(kin)=30.632 temperature=1.418 | | Etotal =32.549 grad(E)=0.235 E(BOND)=25.897 E(ANGL)=26.129 | | E(DIHE)=12.241 E(IMPR)=13.887 E(VDW )=37.346 E(ELEC)=39.414 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=13.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13199.233 E(kin)=5433.416 temperature=251.561 | | Etotal =-18632.649 grad(E)=25.002 E(BOND)=2090.855 E(ANGL)=1701.353 | | E(DIHE)=4137.234 E(IMPR)=420.846 E(VDW )=999.841 E(ELEC)=-28093.314 | | E(HARM)=0.000 E(CDIH)=9.998 E(NCS )=0.000 E(NOE )=100.539 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.866 E(kin)=53.873 temperature=2.494 | | Etotal =175.374 grad(E)=0.305 E(BOND)=33.742 E(ANGL)=33.680 | | E(DIHE)=12.161 E(IMPR)=28.151 E(VDW )=75.023 E(ELEC)=165.165 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=9.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13445.526 E(kin)=5409.616 temperature=250.459 | | Etotal =-18855.141 grad(E)=24.763 E(BOND)=2089.998 E(ANGL)=1662.224 | | E(DIHE)=4131.595 E(IMPR)=389.664 E(VDW )=939.760 E(ELEC)=-28198.179 | | E(HARM)=0.000 E(CDIH)=10.345 E(NCS )=0.000 E(NOE )=119.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13393.664 E(kin)=5414.285 temperature=250.676 | | Etotal =-18807.949 grad(E)=24.758 E(BOND)=2067.130 E(ANGL)=1674.655 | | E(DIHE)=4131.020 E(IMPR)=396.428 E(VDW )=919.075 E(ELEC)=-28112.138 | | E(HARM)=0.000 E(CDIH)=9.843 E(NCS )=0.000 E(NOE )=106.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.618 E(kin)=33.323 temperature=1.543 | | Etotal =40.592 grad(E)=0.231 E(BOND)=26.026 E(ANGL)=24.097 | | E(DIHE)=8.744 E(IMPR)=14.213 E(VDW )=20.777 E(ELEC)=50.772 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=7.426 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13247.841 E(kin)=5428.633 temperature=251.340 | | Etotal =-18676.474 grad(E)=24.941 E(BOND)=2084.924 E(ANGL)=1694.679 | | E(DIHE)=4135.680 E(IMPR)=414.741 E(VDW )=979.649 E(ELEC)=-28098.020 | | E(HARM)=0.000 E(CDIH)=9.960 E(NCS )=0.000 E(NOE )=101.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.975 E(kin)=50.229 temperature=2.326 | | Etotal =171.000 grad(E)=0.307 E(BOND)=33.597 E(ANGL)=33.609 | | E(DIHE)=11.716 E(IMPR)=27.507 E(VDW )=74.514 E(ELEC)=145.501 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=9.533 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.00549 -0.00802 -0.01619 ang. mom. [amu A/ps] :-196080.78096-107584.92805 123170.21136 kin. ener. [Kcal/mol] : 0.15447 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-13811.755 E(kin)=4895.712 temperature=226.666 | | Etotal =-18707.468 grad(E)=25.455 E(BOND)=2048.862 E(ANGL)=1718.675 | | E(DIHE)=4131.595 E(IMPR)=522.023 E(VDW )=939.760 E(ELEC)=-28198.179 | | E(HARM)=0.000 E(CDIH)=10.345 E(NCS )=0.000 E(NOE )=119.452 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 993252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14522.903 E(kin)=4898.632 temperature=226.801 | | Etotal =-19421.535 grad(E)=24.104 E(BOND)=1945.281 E(ANGL)=1554.288 | | E(DIHE)=4131.701 E(IMPR)=364.985 E(VDW )=1004.882 E(ELEC)=-28524.571 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=93.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14238.950 E(kin)=4946.335 temperature=229.010 | | Etotal =-19185.285 grad(E)=24.397 E(BOND)=1987.215 E(ANGL)=1589.475 | | E(DIHE)=4128.978 E(IMPR)=397.375 E(VDW )=916.343 E(ELEC)=-28316.112 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=101.497 | | 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)=201.028 E(kin)=42.928 temperature=1.988 | | Etotal =171.849 grad(E)=0.295 E(BOND)=33.550 E(ANGL)=41.594 | | E(DIHE)=6.999 E(IMPR)=23.707 E(VDW )=27.311 E(ELEC)=121.937 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=7.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 993729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14641.760 E(kin)=4910.290 temperature=227.341 | | Etotal =-19552.050 grad(E)=23.754 E(BOND)=1915.855 E(ANGL)=1500.415 | | E(DIHE)=4136.835 E(IMPR)=370.954 E(VDW )=1135.909 E(ELEC)=-28715.455 | | E(HARM)=0.000 E(CDIH)=10.993 E(NCS )=0.000 E(NOE )=92.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14563.711 E(kin)=4873.996 temperature=225.661 | | Etotal =-19437.707 grad(E)=23.995 E(BOND)=1969.106 E(ANGL)=1530.794 | | E(DIHE)=4133.794 E(IMPR)=365.925 E(VDW )=1086.023 E(ELEC)=-28631.741 | | E(HARM)=0.000 E(CDIH)=8.219 E(NCS )=0.000 E(NOE )=100.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.732 E(kin)=23.021 temperature=1.066 | | Etotal =45.938 grad(E)=0.133 E(BOND)=29.938 E(ANGL)=14.771 | | E(DIHE)=6.189 E(IMPR)=10.723 E(VDW )=37.685 E(ELEC)=69.904 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=10.578 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14401.331 E(kin)=4910.165 temperature=227.335 | | Etotal =-19311.496 grad(E)=24.196 E(BOND)=1978.160 E(ANGL)=1560.135 | | E(DIHE)=4131.386 E(IMPR)=381.650 E(VDW )=1001.183 E(ELEC)=-28473.926 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=100.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=216.831 E(kin)=49.947 temperature=2.312 | | Etotal =178.187 grad(E)=0.304 E(BOND)=33.059 E(ANGL)=42.837 | | E(DIHE)=7.032 E(IMPR)=24.203 E(VDW )=90.999 E(ELEC)=186.502 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=9.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 995127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14736.999 E(kin)=4859.674 temperature=224.998 | | Etotal =-19596.674 grad(E)=23.706 E(BOND)=1910.371 E(ANGL)=1530.360 | | E(DIHE)=4140.771 E(IMPR)=371.274 E(VDW )=1174.839 E(ELEC)=-28820.810 | | E(HARM)=0.000 E(CDIH)=9.113 E(NCS )=0.000 E(NOE )=87.408 | | 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)=-14712.047 E(kin)=4870.149 temperature=225.483 | | Etotal =-19582.196 grad(E)=23.815 E(BOND)=1949.470 E(ANGL)=1515.305 | | E(DIHE)=4130.965 E(IMPR)=363.363 E(VDW )=1151.673 E(ELEC)=-28799.445 | | E(HARM)=0.000 E(CDIH)=9.902 E(NCS )=0.000 E(NOE )=96.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.930 E(kin)=22.742 temperature=1.053 | | Etotal =34.232 grad(E)=0.147 E(BOND)=32.892 E(ANGL)=16.310 | | E(DIHE)=6.185 E(IMPR)=12.016 E(VDW )=19.658 E(ELEC)=53.920 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=4.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14504.903 E(kin)=4896.826 temperature=226.718 | | Etotal =-19401.729 grad(E)=24.069 E(BOND)=1968.597 E(ANGL)=1545.191 | | E(DIHE)=4131.246 E(IMPR)=375.554 E(VDW )=1051.347 E(ELEC)=-28582.432 | | E(HARM)=0.000 E(CDIH)=9.355 E(NCS )=0.000 E(NOE )=99.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=230.612 E(kin)=46.812 temperature=2.167 | | Etotal =194.529 grad(E)=0.318 E(BOND)=35.667 E(ANGL)=41.936 | | E(DIHE)=6.764 E(IMPR)=22.649 E(VDW )=103.354 E(ELEC)=218.415 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=8.032 | | 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 996907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14791.377 E(kin)=4883.489 temperature=226.100 | | Etotal =-19674.866 grad(E)=23.751 E(BOND)=1885.309 E(ANGL)=1505.336 | | E(DIHE)=4129.772 E(IMPR)=366.617 E(VDW )=1098.733 E(ELEC)=-28757.811 | | E(HARM)=0.000 E(CDIH)=13.523 E(NCS )=0.000 E(NOE )=83.655 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14733.029 E(kin)=4867.314 temperature=225.351 | | Etotal =-19600.343 grad(E)=23.798 E(BOND)=1949.374 E(ANGL)=1503.751 | | E(DIHE)=4143.880 E(IMPR)=364.073 E(VDW )=1172.767 E(ELEC)=-28840.151 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=96.135 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.495 E(kin)=31.746 temperature=1.470 | | Etotal =51.502 grad(E)=0.163 E(BOND)=32.010 E(ANGL)=24.461 | | E(DIHE)=9.590 E(IMPR)=9.622 E(VDW )=38.855 E(ELEC)=30.388 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14561.934 E(kin)=4889.448 temperature=226.376 | | Etotal =-19451.383 grad(E)=24.001 E(BOND)=1963.791 E(ANGL)=1534.831 | | E(DIHE)=4134.405 E(IMPR)=372.684 E(VDW )=1081.702 E(ELEC)=-28646.862 | | E(HARM)=0.000 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=98.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=223.555 E(kin)=45.374 temperature=2.101 | | Etotal =190.895 grad(E)=0.310 E(BOND)=35.771 E(ANGL)=42.314 | | E(DIHE)=9.340 E(IMPR)=20.798 E(VDW )=105.609 E(ELEC)=220.143 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=7.508 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.01730 -0.00818 0.01162 ang. mom. [amu A/ps] : -52328.78636-188928.43509 135007.76922 kin. ener. [Kcal/mol] : 0.21693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-15298.138 E(kin)=4327.347 temperature=200.351 | | Etotal =-19625.485 grad(E)=23.920 E(BOND)=1851.443 E(ANGL)=1557.712 | | E(DIHE)=4129.772 E(IMPR)=397.488 E(VDW )=1098.733 E(ELEC)=-28757.811 | | E(HARM)=0.000 E(CDIH)=13.523 E(NCS )=0.000 E(NOE )=83.655 | | 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 998150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15819.575 E(kin)=4332.781 temperature=200.603 | | Etotal =-20152.356 grad(E)=22.967 E(BOND)=1847.126 E(ANGL)=1402.950 | | E(DIHE)=4128.873 E(IMPR)=344.807 E(VDW )=1166.208 E(ELEC)=-29149.023 | | E(HARM)=0.000 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=97.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15608.514 E(kin)=4383.046 temperature=202.930 | | Etotal =-19991.560 grad(E)=23.201 E(BOND)=1868.724 E(ANGL)=1432.984 | | E(DIHE)=4138.440 E(IMPR)=347.768 E(VDW )=1106.310 E(ELEC)=-28994.338 | | E(HARM)=0.000 E(CDIH)=8.765 E(NCS )=0.000 E(NOE )=99.787 | | 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 50 steps ----------------------- | E(kin)+E(total)=167.159 E(kin)=38.677 temperature=1.791 | | Etotal =148.662 grad(E)=0.261 E(BOND)=40.829 E(ANGL)=41.656 | | E(DIHE)=8.518 E(IMPR)=15.531 E(VDW )=36.099 E(ELEC)=122.036 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=8.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 999001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15939.137 E(kin)=4312.114 temperature=199.646 | | Etotal =-20251.251 grad(E)=22.913 E(BOND)=1827.615 E(ANGL)=1403.899 | | E(DIHE)=4122.538 E(IMPR)=338.024 E(VDW )=1216.910 E(ELEC)=-29268.283 | | E(HARM)=0.000 E(CDIH)=9.605 E(NCS )=0.000 E(NOE )=98.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15900.446 E(kin)=4334.459 temperature=200.681 | | Etotal =-20234.905 grad(E)=22.830 E(BOND)=1837.152 E(ANGL)=1401.634 | | E(DIHE)=4127.940 E(IMPR)=326.663 E(VDW )=1198.167 E(ELEC)=-29234.973 | | E(HARM)=0.000 E(CDIH)=10.211 E(NCS )=0.000 E(NOE )=98.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.200 E(kin)=26.224 temperature=1.214 | | Etotal =31.730 grad(E)=0.143 E(BOND)=32.256 E(ANGL)=13.899 | | E(DIHE)=7.251 E(IMPR)=9.240 E(VDW )=17.818 E(ELEC)=29.954 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=7.209 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15754.480 E(kin)=4358.753 temperature=201.806 | | Etotal =-20113.233 grad(E)=23.015 E(BOND)=1852.938 E(ANGL)=1417.309 | | E(DIHE)=4133.190 E(IMPR)=337.215 E(VDW )=1152.238 E(ELEC)=-29114.656 | | E(HARM)=0.000 E(CDIH)=9.488 E(NCS )=0.000 E(NOE )=99.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.197 E(kin)=41.012 temperature=1.899 | | Etotal =162.351 grad(E)=0.280 E(BOND)=40.036 E(ANGL)=34.784 | | E(DIHE)=9.493 E(IMPR)=16.573 E(VDW )=54.035 E(ELEC)=149.571 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=7.706 | | 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 1001305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15971.335 E(kin)=4320.806 temperature=200.049 | | Etotal =-20292.140 grad(E)=22.604 E(BOND)=1811.642 E(ANGL)=1412.095 | | E(DIHE)=4130.756 E(IMPR)=329.444 E(VDW )=1151.684 E(ELEC)=-29225.300 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=91.140 | | 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)=-15990.544 E(kin)=4323.273 temperature=200.163 | | Etotal =-20313.818 grad(E)=22.660 E(BOND)=1826.359 E(ANGL)=1400.297 | | E(DIHE)=4126.475 E(IMPR)=321.783 E(VDW )=1154.791 E(ELEC)=-29247.355 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=95.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.547 E(kin)=27.134 temperature=1.256 | | Etotal =29.791 grad(E)=0.112 E(BOND)=28.819 E(ANGL)=17.479 | | E(DIHE)=9.204 E(IMPR)=9.162 E(VDW )=36.822 E(ELEC)=39.815 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=6.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15833.168 E(kin)=4346.926 temperature=201.258 | | Etotal =-20180.094 grad(E)=22.897 E(BOND)=1844.078 E(ANGL)=1411.639 | | E(DIHE)=4130.951 E(IMPR)=332.071 E(VDW )=1153.089 E(ELEC)=-29158.889 | | E(HARM)=0.000 E(CDIH)=8.987 E(NCS )=0.000 E(NOE )=97.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.872 E(kin)=40.577 temperature=1.879 | | Etotal =163.734 grad(E)=0.291 E(BOND)=38.761 E(ANGL)=31.189 | | E(DIHE)=9.917 E(IMPR)=16.248 E(VDW )=48.989 E(ELEC)=139.125 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=7.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1003433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16109.761 E(kin)=4333.064 temperature=200.616 | | Etotal =-20442.825 grad(E)=22.458 E(BOND)=1815.487 E(ANGL)=1384.189 | | E(DIHE)=4121.582 E(IMPR)=328.314 E(VDW )=1186.981 E(ELEC)=-29390.257 | | E(HARM)=0.000 E(CDIH)=9.172 E(NCS )=0.000 E(NOE )=101.707 | | 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)=-16022.093 E(kin)=4337.155 temperature=200.806 | | Etotal =-20359.248 grad(E)=22.591 E(BOND)=1821.615 E(ANGL)=1404.535 | | E(DIHE)=4122.805 E(IMPR)=322.023 E(VDW )=1182.440 E(ELEC)=-29315.124 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=93.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.921 E(kin)=23.198 temperature=1.074 | | Etotal =61.507 grad(E)=0.123 E(BOND)=29.080 E(ANGL)=22.922 | | E(DIHE)=6.254 E(IMPR)=10.546 E(VDW )=21.538 E(ELEC)=62.687 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=5.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15880.399 E(kin)=4344.484 temperature=201.145 | | Etotal =-20224.883 grad(E)=22.820 E(BOND)=1838.463 E(ANGL)=1409.863 | | E(DIHE)=4128.915 E(IMPR)=329.559 E(VDW )=1160.427 E(ELEC)=-29197.947 | | E(HARM)=0.000 E(CDIH)=8.909 E(NCS )=0.000 E(NOE )=96.930 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=186.324 E(kin)=37.246 temperature=1.724 | | Etotal =164.531 grad(E)=0.291 E(BOND)=37.853 E(ANGL)=29.502 | | E(DIHE)=9.797 E(IMPR)=15.644 E(VDW )=45.579 E(ELEC)=141.690 | | E(HARM)=0.000 E(CDIH)=2.558 E(NCS )=0.000 E(NOE )=7.345 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : -0.03008 0.03471 -0.01627 ang. mom. [amu A/ps] :-185376.78649 43452.91552 49738.37608 kin. ener. [Kcal/mol] : 1.02814 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-16654.291 E(kin)=3756.797 temperature=173.936 | | Etotal =-20411.088 grad(E)=22.525 E(BOND)=1784.949 E(ANGL)=1433.009 | | E(DIHE)=4121.582 E(IMPR)=341.771 E(VDW )=1186.981 E(ELEC)=-29390.257 | | E(HARM)=0.000 E(CDIH)=9.172 E(NCS )=0.000 E(NOE )=101.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1005350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17115.881 E(kin)=3782.134 temperature=175.109 | | Etotal =-20898.015 grad(E)=21.536 E(BOND)=1759.079 E(ANGL)=1269.460 | | E(DIHE)=4137.899 E(IMPR)=299.038 E(VDW )=1103.965 E(ELEC)=-29567.259 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=92.835 | | 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)=-16939.869 E(kin)=3836.688 temperature=177.634 | | Etotal =-20776.557 grad(E)=21.451 E(BOND)=1719.512 E(ANGL)=1293.699 | | E(DIHE)=4131.347 E(IMPR)=306.330 E(VDW )=1120.461 E(ELEC)=-29446.200 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=90.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.443 E(kin)=41.788 temperature=1.935 | | Etotal =119.835 grad(E)=0.347 E(BOND)=41.203 E(ANGL)=33.399 | | E(DIHE)=5.022 E(IMPR)=15.519 E(VDW )=21.146 E(ELEC)=50.140 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=5.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1006420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17212.801 E(kin)=3795.482 temperature=175.727 | | Etotal =-21008.283 grad(E)=21.179 E(BOND)=1747.152 E(ANGL)=1237.341 | | E(DIHE)=4144.930 E(IMPR)=294.453 E(VDW )=1308.682 E(ELEC)=-29855.196 | | E(HARM)=0.000 E(CDIH)=8.729 E(NCS )=0.000 E(NOE )=105.627 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17154.714 E(kin)=3791.511 temperature=175.543 | | Etotal =-20946.226 grad(E)=21.169 E(BOND)=1703.413 E(ANGL)=1262.115 | | E(DIHE)=4136.209 E(IMPR)=298.971 E(VDW )=1257.775 E(ELEC)=-29705.403 | | E(HARM)=0.000 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=92.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.058 E(kin)=26.691 temperature=1.236 | | Etotal =40.436 grad(E)=0.223 E(BOND)=33.591 E(ANGL)=17.421 | | E(DIHE)=4.717 E(IMPR)=9.196 E(VDW )=58.601 E(ELEC)=78.998 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=7.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17047.292 E(kin)=3814.100 temperature=176.589 | | Etotal =-20861.391 grad(E)=21.310 E(BOND)=1711.463 E(ANGL)=1277.907 | | E(DIHE)=4133.778 E(IMPR)=302.650 E(VDW )=1189.118 E(ELEC)=-29575.802 | | E(HARM)=0.000 E(CDIH)=7.941 E(NCS )=0.000 E(NOE )=91.553 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.329 E(kin)=41.708 temperature=1.931 | | Etotal =123.266 grad(E)=0.324 E(BOND)=38.442 E(ANGL)=30.966 | | E(DIHE)=5.445 E(IMPR)=13.275 E(VDW )=81.574 E(ELEC)=145.512 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=6.463 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1008402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17275.484 E(kin)=3826.278 temperature=177.153 | | Etotal =-21101.763 grad(E)=20.823 E(BOND)=1664.576 E(ANGL)=1225.847 | | E(DIHE)=4130.431 E(IMPR)=303.587 E(VDW )=1309.529 E(ELEC)=-29833.181 | | E(HARM)=0.000 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=89.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17243.127 E(kin)=3787.728 temperature=175.368 | | Etotal =-21030.855 grad(E)=21.045 E(BOND)=1696.590 E(ANGL)=1245.900 | | E(DIHE)=4129.327 E(IMPR)=294.374 E(VDW )=1313.127 E(ELEC)=-29810.931 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=92.918 | | 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)=12.719 E(kin)=25.509 temperature=1.181 | | Etotal =28.439 grad(E)=0.131 E(BOND)=27.530 E(ANGL)=19.663 | | E(DIHE)=9.481 E(IMPR)=8.065 E(VDW )=20.173 E(ELEC)=32.050 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=6.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17112.570 E(kin)=3805.309 temperature=176.182 | | Etotal =-20917.879 grad(E)=21.222 E(BOND)=1706.505 E(ANGL)=1267.238 | | E(DIHE)=4132.294 E(IMPR)=299.892 E(VDW )=1230.454 E(ELEC)=-29654.178 | | E(HARM)=0.000 E(CDIH)=7.907 E(NCS )=0.000 E(NOE )=92.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.166 E(kin)=39.130 temperature=1.812 | | Etotal =129.542 grad(E)=0.302 E(BOND)=35.875 E(ANGL)=31.556 | | E(DIHE)=7.357 E(IMPR)=12.426 E(VDW )=89.383 E(ELEC)=163.536 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=6.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1009968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17263.532 E(kin)=3777.816 temperature=174.909 | | Etotal =-21041.348 grad(E)=20.959 E(BOND)=1705.116 E(ANGL)=1259.971 | | E(DIHE)=4118.717 E(IMPR)=305.047 E(VDW )=1305.470 E(ELEC)=-29835.873 | | E(HARM)=0.000 E(CDIH)=10.346 E(NCS )=0.000 E(NOE )=89.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17264.385 E(kin)=3777.289 temperature=174.884 | | Etotal =-21041.673 grad(E)=20.983 E(BOND)=1692.030 E(ANGL)=1254.780 | | E(DIHE)=4123.350 E(IMPR)=297.494 E(VDW )=1286.392 E(ELEC)=-29795.283 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=90.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.490 E(kin)=16.749 temperature=0.775 | | Etotal =21.794 grad(E)=0.073 E(BOND)=32.159 E(ANGL)=23.411 | | E(DIHE)=5.893 E(IMPR)=9.834 E(VDW )=9.576 E(ELEC)=37.363 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=2.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17150.524 E(kin)=3798.304 temperature=175.857 | | Etotal =-20948.828 grad(E)=21.162 E(BOND)=1702.886 E(ANGL)=1264.124 | | E(DIHE)=4130.058 E(IMPR)=299.292 E(VDW )=1244.439 E(ELEC)=-29689.454 | | E(HARM)=0.000 E(CDIH)=8.143 E(NCS )=0.000 E(NOE )=91.684 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.753 E(kin)=36.955 temperature=1.711 | | Etotal =124.812 grad(E)=0.284 E(BOND)=35.540 E(ANGL)=30.215 | | E(DIHE)=8.017 E(IMPR)=11.876 E(VDW )=81.250 E(ELEC)=155.371 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=5.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : -0.03312 0.01191 0.01901 ang. mom. [amu A/ps] : 173343.27631 -98149.68494 93618.72966 kin. ener. [Kcal/mol] : 0.69283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-17753.738 E(kin)=3237.472 temperature=149.891 | | Etotal =-20991.210 grad(E)=21.148 E(BOND)=1690.108 E(ANGL)=1310.181 | | E(DIHE)=4118.717 E(IMPR)=319.982 E(VDW )=1305.470 E(ELEC)=-29835.873 | | E(HARM)=0.000 E(CDIH)=10.346 E(NCS )=0.000 E(NOE )=89.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18359.014 E(kin)=3258.931 temperature=150.885 | | Etotal =-21617.945 grad(E)=19.918 E(BOND)=1586.338 E(ANGL)=1130.611 | | E(DIHE)=4123.025 E(IMPR)=282.970 E(VDW )=1350.195 E(ELEC)=-30187.373 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=90.214 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-18119.217 E(kin)=3313.896 temperature=153.430 | | Etotal =-21433.113 grad(E)=20.200 E(BOND)=1600.894 E(ANGL)=1180.097 | | E(DIHE)=4126.522 E(IMPR)=282.644 E(VDW )=1286.837 E(ELEC)=-30010.875 | | E(HARM)=0.000 E(CDIH)=7.703 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.200 E(kin)=41.831 temperature=1.937 | | Etotal =162.907 grad(E)=0.312 E(BOND)=40.555 E(ANGL)=47.322 | | E(DIHE)=3.800 E(IMPR)=9.251 E(VDW )=25.921 E(ELEC)=121.002 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=2.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18449.938 E(kin)=3242.901 temperature=150.143 | | Etotal =-21692.839 grad(E)=19.856 E(BOND)=1609.003 E(ANGL)=1120.384 | | E(DIHE)=4145.823 E(IMPR)=258.612 E(VDW )=1394.050 E(ELEC)=-30321.784 | | E(HARM)=0.000 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=95.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18419.015 E(kin)=3250.842 temperature=150.510 | | Etotal =-21669.857 grad(E)=19.741 E(BOND)=1559.321 E(ANGL)=1130.036 | | E(DIHE)=4130.111 E(IMPR)=269.561 E(VDW )=1402.485 E(ELEC)=-30260.612 | | E(HARM)=0.000 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=91.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.063 E(kin)=19.768 temperature=0.915 | | Etotal =21.790 grad(E)=0.117 E(BOND)=37.028 E(ANGL)=17.420 | | E(DIHE)=7.290 E(IMPR)=7.193 E(VDW )=13.982 E(ELEC)=44.764 | | E(HARM)=0.000 E(CDIH)=1.347 E(NCS )=0.000 E(NOE )=6.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18269.116 E(kin)=3282.369 temperature=151.970 | | Etotal =-21551.485 grad(E)=19.971 E(BOND)=1580.108 E(ANGL)=1155.066 | | E(DIHE)=4128.317 E(IMPR)=276.103 E(VDW )=1344.661 E(ELEC)=-30135.744 | | E(HARM)=0.000 E(CDIH)=7.582 E(NCS )=0.000 E(NOE )=92.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=200.949 E(kin)=45.434 temperature=2.104 | | Etotal =165.887 grad(E)=0.328 E(BOND)=44.045 E(ANGL)=43.565 | | E(DIHE)=6.084 E(IMPR)=10.557 E(VDW )=61.460 E(ELEC)=154.644 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=4.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1014050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18481.189 E(kin)=3234.985 temperature=149.776 | | Etotal =-21716.174 grad(E)=19.776 E(BOND)=1598.398 E(ANGL)=1144.487 | | E(DIHE)=4145.653 E(IMPR)=252.957 E(VDW )=1355.455 E(ELEC)=-30319.277 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=98.739 | | 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)=-18463.311 E(kin)=3243.176 temperature=150.156 | | Etotal =-21706.487 grad(E)=19.677 E(BOND)=1565.510 E(ANGL)=1125.414 | | E(DIHE)=4139.166 E(IMPR)=268.935 E(VDW )=1391.971 E(ELEC)=-30299.523 | | E(HARM)=0.000 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=94.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.673 E(kin)=20.022 temperature=0.927 | | Etotal =22.445 grad(E)=0.123 E(BOND)=32.954 E(ANGL)=23.176 | | E(DIHE)=3.879 E(IMPR)=14.408 E(VDW )=22.584 E(ELEC)=36.325 | | E(HARM)=0.000 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=5.526 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18333.848 E(kin)=3269.305 temperature=151.365 | | Etotal =-21603.153 grad(E)=19.873 E(BOND)=1575.242 E(ANGL)=1145.182 | | E(DIHE)=4131.933 E(IMPR)=273.713 E(VDW )=1360.431 E(ELEC)=-30190.337 | | E(HARM)=0.000 E(CDIH)=7.414 E(NCS )=0.000 E(NOE )=93.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.006 E(kin)=43.025 temperature=1.992 | | Etotal =154.443 grad(E)=0.310 E(BOND)=41.263 E(ANGL)=40.494 | | E(DIHE)=7.473 E(IMPR)=12.446 E(VDW )=56.441 E(ELEC)=149.479 | | E(HARM)=0.000 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=5.312 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1016457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017406 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18485.142 E(kin)=3245.827 temperature=150.278 | | Etotal =-21730.969 grad(E)=19.872 E(BOND)=1599.916 E(ANGL)=1181.868 | | E(DIHE)=4130.047 E(IMPR)=274.492 E(VDW )=1397.988 E(ELEC)=-30418.168 | | E(HARM)=0.000 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=94.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18476.682 E(kin)=3241.150 temperature=150.062 | | Etotal =-21717.832 grad(E)=19.665 E(BOND)=1567.329 E(ANGL)=1134.645 | | E(DIHE)=4138.322 E(IMPR)=266.113 E(VDW )=1387.428 E(ELEC)=-30307.618 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=88.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.044 E(kin)=22.533 temperature=1.043 | | Etotal =26.072 grad(E)=0.191 E(BOND)=37.922 E(ANGL)=18.678 | | E(DIHE)=6.343 E(IMPR)=9.949 E(VDW )=12.802 E(ELEC)=52.782 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=5.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18369.556 E(kin)=3262.266 temperature=151.039 | | Etotal =-21631.822 grad(E)=19.821 E(BOND)=1573.264 E(ANGL)=1142.548 | | E(DIHE)=4133.530 E(IMPR)=271.813 E(VDW )=1367.180 E(ELEC)=-30219.657 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=92.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=174.311 E(kin)=40.791 temperature=1.889 | | Etotal =143.267 grad(E)=0.299 E(BOND)=40.599 E(ANGL)=36.577 | | E(DIHE)=7.720 E(IMPR)=12.319 E(VDW )=50.664 E(ELEC)=141.539 | | E(HARM)=0.000 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=5.597 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : -0.03255 -0.01682 -0.01671 ang. mom. [amu A/ps] : -4771.91719 -38463.28107-303977.40417 kin. ener. [Kcal/mol] : 0.70205 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-18970.550 E(kin)=2708.198 temperature=125.387 | | Etotal =-21678.748 grad(E)=20.080 E(BOND)=1599.916 E(ANGL)=1226.177 | | E(DIHE)=4130.047 E(IMPR)=282.405 E(VDW )=1397.988 E(ELEC)=-30418.168 | | E(HARM)=0.000 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=94.068 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1018108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19602.291 E(kin)=2719.941 temperature=125.930 | | Etotal =-22322.231 grad(E)=18.396 E(BOND)=1486.754 E(ANGL)=1011.327 | | E(DIHE)=4131.479 E(IMPR)=226.859 E(VDW )=1436.941 E(ELEC)=-30716.551 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=94.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19364.123 E(kin)=2776.802 temperature=128.563 | | Etotal =-22140.925 grad(E)=18.678 E(BOND)=1466.101 E(ANGL)=1048.601 | | E(DIHE)=4130.432 E(IMPR)=243.463 E(VDW )=1383.194 E(ELEC)=-30509.813 | | E(HARM)=0.000 E(CDIH)=7.345 E(NCS )=0.000 E(NOE )=89.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.302 E(kin)=41.351 temperature=1.914 | | Etotal =154.539 grad(E)=0.382 E(BOND)=39.438 E(ANGL)=48.959 | | E(DIHE)=5.495 E(IMPR)=13.631 E(VDW )=26.812 E(ELEC)=99.609 | | E(HARM)=0.000 E(CDIH)=1.180 E(NCS )=0.000 E(NOE )=2.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19654.757 E(kin)=2717.603 temperature=125.822 | | Etotal =-22372.360 grad(E)=18.126 E(BOND)=1466.627 E(ANGL)=983.655 | | E(DIHE)=4135.408 E(IMPR)=236.926 E(VDW )=1480.276 E(ELEC)=-30763.030 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=83.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19633.434 E(kin)=2705.535 temperature=125.263 | | Etotal =-22338.970 grad(E)=18.250 E(BOND)=1439.940 E(ANGL)=1000.568 | | E(DIHE)=4137.743 E(IMPR)=238.827 E(VDW )=1468.412 E(ELEC)=-30718.308 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=88.286 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.788 E(kin)=21.314 temperature=0.987 | | Etotal =22.999 grad(E)=0.206 E(BOND)=31.605 E(ANGL)=19.639 | | E(DIHE)=6.515 E(IMPR)=7.253 E(VDW )=20.878 E(ELEC)=42.317 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=6.115 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19498.779 E(kin)=2741.169 temperature=126.913 | | Etotal =-22239.947 grad(E)=18.464 E(BOND)=1453.020 E(ANGL)=1024.585 | | E(DIHE)=4134.088 E(IMPR)=241.145 E(VDW )=1425.803 E(ELEC)=-30614.061 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=89.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.505 E(kin)=48.496 temperature=2.245 | | Etotal =148.361 grad(E)=0.374 E(BOND)=38.055 E(ANGL)=44.363 | | E(DIHE)=7.049 E(IMPR)=11.161 E(VDW )=48.917 E(ELEC)=129.321 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=4.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1021178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19739.768 E(kin)=2703.620 temperature=125.175 | | Etotal =-22443.388 grad(E)=17.990 E(BOND)=1452.711 E(ANGL)=974.261 | | E(DIHE)=4126.623 E(IMPR)=231.859 E(VDW )=1494.459 E(ELEC)=-30813.334 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=84.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19682.297 E(kin)=2710.134 temperature=125.476 | | Etotal =-22392.431 grad(E)=18.168 E(BOND)=1431.733 E(ANGL)=993.545 | | E(DIHE)=4131.941 E(IMPR)=235.207 E(VDW )=1524.003 E(ELEC)=-30801.182 | | E(HARM)=0.000 E(CDIH)=5.750 E(NCS )=0.000 E(NOE )=86.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.803 E(kin)=21.079 temperature=0.976 | | Etotal =35.988 grad(E)=0.151 E(BOND)=32.696 E(ANGL)=18.168 | | E(DIHE)=5.403 E(IMPR)=6.143 E(VDW )=24.170 E(ELEC)=44.529 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=5.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19559.951 E(kin)=2730.824 temperature=126.434 | | Etotal =-22290.775 grad(E)=18.365 E(BOND)=1445.925 E(ANGL)=1014.238 | | E(DIHE)=4133.372 E(IMPR)=239.166 E(VDW )=1458.536 E(ELEC)=-30676.434 | | E(HARM)=0.000 E(CDIH)=6.219 E(NCS )=0.000 E(NOE )=88.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.141 E(kin)=43.932 temperature=2.034 | | Etotal =142.382 grad(E)=0.347 E(BOND)=37.716 E(ANGL)=40.450 | | E(DIHE)=6.624 E(IMPR)=10.172 E(VDW )=62.713 E(ELEC)=139.969 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=5.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19691.182 E(kin)=2683.352 temperature=124.236 | | Etotal =-22374.533 grad(E)=18.201 E(BOND)=1468.349 E(ANGL)=1003.179 | | E(DIHE)=4121.657 E(IMPR)=246.395 E(VDW )=1478.623 E(ELEC)=-30784.923 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=87.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19718.671 E(kin)=2693.341 temperature=124.699 | | Etotal =-22412.012 grad(E)=18.116 E(BOND)=1437.221 E(ANGL)=992.376 | | E(DIHE)=4129.930 E(IMPR)=240.398 E(VDW )=1480.851 E(ELEC)=-30785.970 | | E(HARM)=0.000 E(CDIH)=6.927 E(NCS )=0.000 E(NOE )=86.255 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.289 E(kin)=15.890 temperature=0.736 | | Etotal =19.409 grad(E)=0.092 E(BOND)=29.755 E(ANGL)=19.444 | | E(DIHE)=4.329 E(IMPR)=6.988 E(VDW )=17.418 E(ELEC)=39.617 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=1.025 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-19599.631 E(kin)=2721.453 temperature=126.000 | | Etotal =-22321.084 grad(E)=18.303 E(BOND)=1443.749 E(ANGL)=1008.773 | | E(DIHE)=4132.512 E(IMPR)=239.474 E(VDW )=1464.115 E(ELEC)=-30703.818 | | E(HARM)=0.000 E(CDIH)=6.396 E(NCS )=0.000 E(NOE )=87.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=168.179 E(kin)=42.120 temperature=1.950 | | Etotal =134.368 grad(E)=0.323 E(BOND)=36.089 E(ANGL)=37.567 | | E(DIHE)=6.310 E(IMPR)=9.492 E(VDW )=55.847 E(ELEC)=131.664 | | E(HARM)=0.000 E(CDIH)=1.420 E(NCS )=0.000 E(NOE )=4.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : -0.01178 -0.00915 0.00262 ang. mom. [amu A/ps] : 13396.79706 -17559.32224 102571.52568 kin. ener. [Kcal/mol] : 0.09923 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-20172.710 E(kin)=2166.227 temperature=100.294 | | Etotal =-22338.937 grad(E)=18.350 E(BOND)=1468.349 E(ANGL)=1038.776 | | E(DIHE)=4121.657 E(IMPR)=246.395 E(VDW )=1478.623 E(ELEC)=-30784.923 | | E(HARM)=0.000 E(CDIH)=5.096 E(NCS )=0.000 E(NOE )=87.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20775.596 E(kin)=2167.212 temperature=100.340 | | Etotal =-22942.808 grad(E)=16.572 E(BOND)=1361.662 E(ANGL)=878.095 | | E(DIHE)=4130.158 E(IMPR)=207.906 E(VDW )=1530.894 E(ELEC)=-31132.980 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=77.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20569.755 E(kin)=2232.700 temperature=103.372 | | Etotal =-22802.455 grad(E)=16.876 E(BOND)=1341.941 E(ANGL)=902.630 | | E(DIHE)=4128.458 E(IMPR)=220.383 E(VDW )=1502.292 E(ELEC)=-30986.508 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=82.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.135 E(kin)=48.739 temperature=2.257 | | Etotal =150.340 grad(E)=0.387 E(BOND)=40.106 E(ANGL)=38.150 | | E(DIHE)=4.336 E(IMPR)=8.324 E(VDW )=28.908 E(ELEC)=111.439 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=3.972 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1025311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20834.084 E(kin)=2148.726 temperature=99.484 | | Etotal =-22982.811 grad(E)=16.329 E(BOND)=1353.898 E(ANGL)=873.924 | | E(DIHE)=4141.039 E(IMPR)=206.086 E(VDW )=1577.044 E(ELEC)=-31219.919 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=80.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20816.031 E(kin)=2166.174 temperature=100.291 | | Etotal =-22982.205 grad(E)=16.440 E(BOND)=1311.616 E(ANGL)=858.677 | | E(DIHE)=4135.994 E(IMPR)=204.010 E(VDW )=1559.831 E(ELEC)=-31138.587 | | E(HARM)=0.000 E(CDIH)=4.708 E(NCS )=0.000 E(NOE )=81.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.010 E(kin)=13.337 temperature=0.618 | | Etotal =14.729 grad(E)=0.092 E(BOND)=27.601 E(ANGL)=12.500 | | E(DIHE)=5.632 E(IMPR)=5.421 E(VDW )=13.592 E(ELEC)=33.497 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=3.463 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20692.893 E(kin)=2199.437 temperature=101.832 | | Etotal =-22892.330 grad(E)=16.658 E(BOND)=1326.778 E(ANGL)=880.653 | | E(DIHE)=4132.226 E(IMPR)=212.196 E(VDW )=1531.061 E(ELEC)=-31062.547 | | E(HARM)=0.000 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=82.075 | | 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 100 steps ----------------------- | E(kin)+E(total)=181.585 E(kin)=48.817 temperature=2.260 | | Etotal =139.596 grad(E)=0.356 E(BOND)=37.617 E(ANGL)=35.900 | | E(DIHE)=6.281 E(IMPR)=10.787 E(VDW )=36.577 E(ELEC)=112.037 | | E(HARM)=0.000 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=3.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20870.388 E(kin)=2166.721 temperature=100.317 | | Etotal =-23037.109 grad(E)=16.276 E(BOND)=1343.646 E(ANGL)=853.945 | | E(DIHE)=4137.039 E(IMPR)=202.256 E(VDW )=1595.196 E(ELEC)=-31259.057 | | E(HARM)=0.000 E(CDIH)=6.454 E(NCS )=0.000 E(NOE )=83.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20850.622 E(kin)=2164.683 temperature=100.222 | | Etotal =-23015.305 grad(E)=16.386 E(BOND)=1309.477 E(ANGL)=853.541 | | E(DIHE)=4138.669 E(IMPR)=208.841 E(VDW )=1594.539 E(ELEC)=-31212.212 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=86.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.450 E(kin)=13.613 temperature=0.630 | | Etotal =20.954 grad(E)=0.097 E(BOND)=30.004 E(ANGL)=11.167 | | E(DIHE)=3.735 E(IMPR)=4.886 E(VDW )=12.880 E(ELEC)=33.248 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=4.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20745.469 E(kin)=2187.852 temperature=101.295 | | Etotal =-22933.322 grad(E)=16.567 E(BOND)=1321.011 E(ANGL)=871.616 | | E(DIHE)=4134.374 E(IMPR)=211.078 E(VDW )=1552.221 E(ELEC)=-31112.435 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=83.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.169 E(kin)=43.806 temperature=2.028 | | Etotal =128.446 grad(E)=0.322 E(BOND)=36.193 E(ANGL)=32.621 | | E(DIHE)=6.339 E(IMPR)=9.383 E(VDW )=42.926 E(ELEC)=117.108 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=4.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20852.072 E(kin)=2160.988 temperature=100.051 | | Etotal =-23013.060 grad(E)=16.307 E(BOND)=1344.737 E(ANGL)=871.852 | | E(DIHE)=4131.084 E(IMPR)=210.991 E(VDW )=1533.142 E(ELEC)=-31196.717 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=86.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20868.828 E(kin)=2157.803 temperature=99.904 | | Etotal =-23026.631 grad(E)=16.351 E(BOND)=1308.875 E(ANGL)=863.438 | | E(DIHE)=4134.511 E(IMPR)=206.219 E(VDW )=1565.796 E(ELEC)=-31194.742 | | E(HARM)=0.000 E(CDIH)=5.910 E(NCS )=0.000 E(NOE )=83.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.016 E(kin)=12.124 temperature=0.561 | | Etotal =14.837 grad(E)=0.127 E(BOND)=29.269 E(ANGL)=13.168 | | E(DIHE)=4.887 E(IMPR)=6.397 E(VDW )=29.553 E(ELEC)=46.060 | | E(HARM)=0.000 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=4.099 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20776.309 E(kin)=2180.340 temperature=100.947 | | Etotal =-22956.649 grad(E)=16.513 E(BOND)=1317.977 E(ANGL)=869.571 | | E(DIHE)=4134.408 E(IMPR)=209.863 E(VDW )=1555.614 E(ELEC)=-31133.012 | | E(HARM)=0.000 E(CDIH)=5.469 E(NCS )=0.000 E(NOE )=83.460 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.540 E(kin)=40.562 temperature=1.878 | | Etotal =118.580 grad(E)=0.301 E(BOND)=34.989 E(ANGL)=29.223 | | E(DIHE)=6.009 E(IMPR)=8.982 E(VDW )=40.434 E(ELEC)=109.938 | | E(HARM)=0.000 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=4.430 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : 0.01216 -0.00427 -0.00843 ang. mom. [amu A/ps] : -77053.02181 16821.10885 33399.09695 kin. ener. [Kcal/mol] : 0.10262 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-21406.221 E(kin)=1606.839 temperature=74.395 | | Etotal =-23013.060 grad(E)=16.307 E(BOND)=1344.737 E(ANGL)=871.852 | | E(DIHE)=4131.084 E(IMPR)=210.991 E(VDW )=1533.142 E(ELEC)=-31196.717 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=86.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21980.252 E(kin)=1633.398 temperature=75.625 | | Etotal =-23613.651 grad(E)=14.190 E(BOND)=1210.989 E(ANGL)=733.576 | | E(DIHE)=4123.690 E(IMPR)=176.517 E(VDW )=1560.683 E(ELEC)=-31503.564 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=79.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21769.797 E(kin)=1689.619 temperature=78.228 | | Etotal =-23459.416 grad(E)=14.637 E(BOND)=1194.290 E(ANGL)=768.739 | | E(DIHE)=4127.838 E(IMPR)=181.089 E(VDW )=1530.714 E(ELEC)=-31349.731 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=82.596 | | 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)=178.542 E(kin)=40.590 temperature=1.879 | | Etotal =147.451 grad(E)=0.428 E(BOND)=33.812 E(ANGL)=30.505 | | E(DIHE)=4.034 E(IMPR)=9.534 E(VDW )=11.786 E(ELEC)=97.632 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=3.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1027638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22023.153 E(kin)=1636.191 temperature=75.754 | | Etotal =-23659.344 grad(E)=14.030 E(BOND)=1219.453 E(ANGL)=724.638 | | E(DIHE)=4128.900 E(IMPR)=168.500 E(VDW )=1690.577 E(ELEC)=-31673.256 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=77.548 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22012.975 E(kin)=1624.896 temperature=75.231 | | Etotal =-23637.871 grad(E)=14.122 E(BOND)=1170.819 E(ANGL)=728.161 | | E(DIHE)=4127.791 E(IMPR)=173.196 E(VDW )=1634.047 E(ELEC)=-31559.931 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=82.725 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.829 E(kin)=12.494 temperature=0.578 | | Etotal =12.481 grad(E)=0.098 E(BOND)=30.453 E(ANGL)=10.649 | | E(DIHE)=5.305 E(IMPR)=3.899 E(VDW )=43.536 E(ELEC)=59.105 | | E(HARM)=0.000 E(CDIH)=0.568 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 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)=-21891.386 E(kin)=1657.258 temperature=76.729 | | Etotal =-23548.644 grad(E)=14.379 E(BOND)=1182.554 E(ANGL)=748.450 | | E(DIHE)=4127.814 E(IMPR)=177.142 E(VDW )=1582.381 E(ELEC)=-31454.831 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=82.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=175.445 E(kin)=44.149 temperature=2.044 | | Etotal =137.515 grad(E)=0.403 E(BOND)=34.250 E(ANGL)=30.556 | | E(DIHE)=4.712 E(IMPR)=8.284 E(VDW )=60.718 E(ELEC)=132.509 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=3.994 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1028554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22073.929 E(kin)=1618.126 temperature=74.917 | | Etotal =-23692.055 grad(E)=14.053 E(BOND)=1203.938 E(ANGL)=749.854 | | E(DIHE)=4111.845 E(IMPR)=173.434 E(VDW )=1690.726 E(ELEC)=-31705.858 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=80.626 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22067.801 E(kin)=1626.027 temperature=75.283 | | Etotal =-23693.828 grad(E)=14.004 E(BOND)=1166.782 E(ANGL)=730.825 | | E(DIHE)=4115.893 E(IMPR)=173.366 E(VDW )=1689.771 E(ELEC)=-31655.276 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=80.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.856 E(kin)=14.264 temperature=0.660 | | Etotal =15.721 grad(E)=0.107 E(BOND)=27.504 E(ANGL)=11.279 | | E(DIHE)=6.526 E(IMPR)=6.121 E(VDW )=10.667 E(ELEC)=28.532 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=3.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21950.191 E(kin)=1646.848 temperature=76.247 | | Etotal =-23597.038 grad(E)=14.254 E(BOND)=1177.297 E(ANGL)=742.575 | | E(DIHE)=4123.840 E(IMPR)=175.883 E(VDW )=1618.178 E(ELEC)=-31521.646 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=81.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.961 E(kin)=39.799 temperature=1.843 | | Etotal =131.808 grad(E)=0.379 E(BOND)=33.007 E(ANGL)=27.090 | | E(DIHE)=7.783 E(IMPR)=7.836 E(VDW )=71.123 E(ELEC)=144.588 | | E(HARM)=0.000 E(CDIH)=0.898 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22018.397 E(kin)=1584.560 temperature=73.363 | | Etotal =-23602.957 grad(E)=14.399 E(BOND)=1208.052 E(ANGL)=778.564 | | E(DIHE)=4105.731 E(IMPR)=183.472 E(VDW )=1648.316 E(ELEC)=-31622.280 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=88.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22047.750 E(kin)=1612.564 temperature=74.660 | | Etotal =-23660.315 grad(E)=14.065 E(BOND)=1171.150 E(ANGL)=739.160 | | E(DIHE)=4115.696 E(IMPR)=175.857 E(VDW )=1675.096 E(ELEC)=-31625.956 | | E(HARM)=0.000 E(CDIH)=4.795 E(NCS )=0.000 E(NOE )=83.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.895 E(kin)=12.004 temperature=0.556 | | Etotal =18.478 grad(E)=0.154 E(BOND)=27.144 E(ANGL)=13.905 | | E(DIHE)=3.464 E(IMPR)=5.372 E(VDW )=25.091 E(ELEC)=36.139 | | E(HARM)=0.000 E(CDIH)=1.108 E(NCS )=0.000 E(NOE )=4.541 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21974.581 E(kin)=1638.277 temperature=75.850 | | Etotal =-23612.857 grad(E)=14.207 E(BOND)=1175.760 E(ANGL)=741.721 | | E(DIHE)=4121.804 E(IMPR)=175.877 E(VDW )=1632.407 E(ELEC)=-31547.723 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=82.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.945 E(kin)=38.005 temperature=1.760 | | Etotal =117.754 grad(E)=0.347 E(BOND)=31.755 E(ANGL)=24.514 | | E(DIHE)=7.802 E(IMPR)=7.299 E(VDW )=67.518 E(ELEC)=134.335 | | E(HARM)=0.000 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=4.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : -0.00648 0.01046 0.00589 ang. mom. [amu A/ps] : 13215.49757 -5272.45590 31411.50822 kin. ener. [Kcal/mol] : 0.08060 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-22514.981 E(kin)=1087.976 temperature=50.372 | | Etotal =-23602.957 grad(E)=14.399 E(BOND)=1208.052 E(ANGL)=778.564 | | E(DIHE)=4105.731 E(IMPR)=183.472 E(VDW )=1648.316 E(ELEC)=-31622.280 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=88.865 | | 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 1031017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23140.921 E(kin)=1114.149 temperature=51.584 | | Etotal =-24255.070 grad(E)=11.520 E(BOND)=1080.569 E(ANGL)=628.367 | | E(DIHE)=4103.525 E(IMPR)=145.433 E(VDW )=1717.900 E(ELEC)=-32006.579 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=72.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22921.650 E(kin)=1156.017 temperature=53.522 | | Etotal =-24077.667 grad(E)=12.128 E(BOND)=1062.893 E(ANGL)=645.023 | | E(DIHE)=4110.123 E(IMPR)=150.799 E(VDW )=1654.483 E(ELEC)=-31785.007 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=80.119 | | 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)=185.231 E(kin)=45.565 temperature=2.110 | | Etotal =146.753 grad(E)=0.547 E(BOND)=32.838 E(ANGL)=30.008 | | E(DIHE)=2.427 E(IMPR)=5.098 E(VDW )=38.691 E(ELEC)=128.348 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=4.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23227.614 E(kin)=1082.115 temperature=50.101 | | Etotal =-24309.728 grad(E)=11.283 E(BOND)=1074.469 E(ANGL)=585.667 | | E(DIHE)=4112.181 E(IMPR)=138.192 E(VDW )=1756.237 E(ELEC)=-32055.118 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=75.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23190.512 E(kin)=1089.564 temperature=50.446 | | Etotal =-24280.076 grad(E)=11.457 E(BOND)=1036.006 E(ANGL)=604.106 | | E(DIHE)=4105.166 E(IMPR)=142.866 E(VDW )=1751.575 E(ELEC)=-32000.360 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=76.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.807 E(kin)=12.102 temperature=0.560 | | Etotal =24.998 grad(E)=0.173 E(BOND)=25.740 E(ANGL)=11.304 | | E(DIHE)=3.122 E(IMPR)=5.595 E(VDW )=12.405 E(ELEC)=32.634 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=3.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23056.081 E(kin)=1122.791 temperature=51.984 | | Etotal =-24178.872 grad(E)=11.793 E(BOND)=1049.449 E(ANGL)=624.565 | | E(DIHE)=4107.645 E(IMPR)=146.833 E(VDW )=1703.029 E(ELEC)=-31892.683 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=78.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.442 E(kin)=47.067 temperature=2.179 | | Etotal =146.024 grad(E)=0.526 E(BOND)=32.422 E(ANGL)=30.540 | | E(DIHE)=3.736 E(IMPR)=6.662 E(VDW )=56.410 E(ELEC)=142.700 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=4.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1032040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23199.037 E(kin)=1087.869 temperature=50.367 | | Etotal =-24286.906 grad(E)=11.391 E(BOND)=1056.608 E(ANGL)=598.054 | | E(DIHE)=4108.647 E(IMPR)=136.884 E(VDW )=1742.892 E(ELEC)=-32015.726 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=80.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23213.438 E(kin)=1076.676 temperature=49.849 | | Etotal =-24290.114 grad(E)=11.405 E(BOND)=1033.399 E(ANGL)=601.348 | | E(DIHE)=4112.618 E(IMPR)=137.700 E(VDW )=1748.411 E(ELEC)=-32008.545 | | E(HARM)=0.000 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=79.821 | | 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)=11.554 E(kin)=9.148 temperature=0.424 | | Etotal =14.283 grad(E)=0.112 E(BOND)=24.062 E(ANGL)=7.343 | | E(DIHE)=4.136 E(IMPR)=2.020 E(VDW )=5.294 E(ELEC)=23.432 | | E(HARM)=0.000 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=1.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23108.534 E(kin)=1107.419 temperature=51.272 | | Etotal =-24215.953 grad(E)=11.663 E(BOND)=1044.099 E(ANGL)=616.826 | | E(DIHE)=4109.303 E(IMPR)=143.789 E(VDW )=1718.156 E(ELEC)=-31931.304 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=78.930 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=170.940 E(kin)=44.467 temperature=2.059 | | Etotal =130.512 grad(E)=0.471 E(BOND)=30.839 E(ANGL)=27.560 | | E(DIHE)=4.528 E(IMPR)=7.034 E(VDW )=50.877 E(ELEC)=129.389 | | E(HARM)=0.000 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=3.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1032752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23177.735 E(kin)=1059.896 temperature=49.072 | | Etotal =-24237.630 grad(E)=11.765 E(BOND)=1057.305 E(ANGL)=617.699 | | E(DIHE)=4104.847 E(IMPR)=149.555 E(VDW )=1686.898 E(ELEC)=-31940.255 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=82.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23196.853 E(kin)=1077.013 temperature=49.865 | | Etotal =-24273.866 grad(E)=11.456 E(BOND)=1037.755 E(ANGL)=610.118 | | E(DIHE)=4103.471 E(IMPR)=141.374 E(VDW )=1715.613 E(ELEC)=-31966.920 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=80.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.899 E(kin)=9.449 temperature=0.438 | | Etotal =13.031 grad(E)=0.143 E(BOND)=25.904 E(ANGL)=8.592 | | E(DIHE)=2.579 E(IMPR)=4.077 E(VDW )=14.694 E(ELEC)=29.838 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=1.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23130.613 E(kin)=1099.818 temperature=50.920 | | Etotal =-24230.431 grad(E)=11.611 E(BOND)=1042.513 E(ANGL)=615.149 | | E(DIHE)=4107.845 E(IMPR)=143.185 E(VDW )=1717.521 E(ELEC)=-31940.208 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=79.304 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.927 E(kin)=40.972 temperature=1.897 | | Etotal =115.958 grad(E)=0.424 E(BOND)=29.809 E(ANGL)=24.424 | | E(DIHE)=4.839 E(IMPR)=6.508 E(VDW )=44.682 E(ELEC)=114.090 | | E(HARM)=0.000 E(CDIH)=0.904 E(NCS )=0.000 E(NOE )=3.239 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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 7246 SELRPN: 1477 atoms have been selected out of 7246 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 7246 SELRPN: 1477 atoms have been selected out of 7246 SELRPN: 1477 atoms have been selected out of 7246 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 SELRPN: 7246 atoms have been selected out of 7246 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 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 SELRPN: 8 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 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 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 SELRPN: 26 atoms have been selected out of 7246 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 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 SELRPN: 2 atoms have been selected out of 7246 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 170 atoms have been selected out of 7246 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 SELRPN: 188 atoms have been selected out of 7246 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7246 atoms have been selected out of 7246 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= 21738 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 velocity [A/ps] : -0.00242 0.00458 -0.00248 ang. mom. [amu A/ps] : -10682.77559 17175.88419 28803.69369 kin. ener. [Kcal/mol] : 0.01431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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)=-23699.772 E(kin)=537.858 temperature=24.902 | | Etotal =-24237.630 grad(E)=11.765 E(BOND)=1057.305 E(ANGL)=617.699 | | E(DIHE)=4104.847 E(IMPR)=149.555 E(VDW )=1686.898 E(ELEC)=-31940.255 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=82.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24296.261 E(kin)=560.352 temperature=25.944 | | Etotal =-24856.613 grad(E)=8.148 E(BOND)=925.395 E(ANGL)=484.579 | | E(DIHE)=4102.170 E(IMPR)=106.906 E(VDW )=1754.499 E(ELEC)=-32309.652 | | E(HARM)=0.000 E(CDIH)=3.678 E(NCS )=0.000 E(NOE )=75.812 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24087.402 E(kin)=612.510 temperature=28.359 | | Etotal =-24699.911 grad(E)=8.874 E(BOND)=927.189 E(ANGL)=508.653 | | E(DIHE)=4103.261 E(IMPR)=115.909 E(VDW )=1684.645 E(ELEC)=-32119.849 | | E(HARM)=0.000 E(CDIH)=3.483 E(NCS )=0.000 E(NOE )=76.798 | | 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 50 steps ----------------------- | E(kin)+E(total)=183.222 E(kin)=44.039 temperature=2.039 | | Etotal =147.739 grad(E)=0.753 E(BOND)=28.964 E(ANGL)=29.489 | | E(DIHE)=2.361 E(IMPR)=7.974 E(VDW )=27.309 E(ELEC)=114.724 | | E(HARM)=0.000 E(CDIH)=0.418 E(NCS )=0.000 E(NOE )=2.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24364.305 E(kin)=542.144 temperature=25.101 | | Etotal =-24906.449 grad(E)=7.830 E(BOND)=932.177 E(ANGL)=464.469 | | E(DIHE)=4105.897 E(IMPR)=105.928 E(VDW )=1847.968 E(ELEC)=-32437.249 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=71.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24337.106 E(kin)=547.725 temperature=25.359 | | Etotal =-24884.831 grad(E)=8.022 E(BOND)=902.615 E(ANGL)=475.464 | | E(DIHE)=4104.055 E(IMPR)=109.157 E(VDW )=1809.288 E(ELEC)=-32363.932 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=74.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.603 E(kin)=10.635 temperature=0.492 | | Etotal =19.312 grad(E)=0.251 E(BOND)=20.154 E(ANGL)=8.154 | | E(DIHE)=1.420 E(IMPR)=3.120 E(VDW )=21.200 E(ELEC)=37.749 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=2.200 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24212.254 E(kin)=580.117 temperature=26.859 | | Etotal =-24792.371 grad(E)=8.448 E(BOND)=914.902 E(ANGL)=492.058 | | E(DIHE)=4103.658 E(IMPR)=112.533 E(VDW )=1746.966 E(ELEC)=-32241.891 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=75.811 | | 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 100 steps ----------------------- | E(kin)+E(total)=180.406 E(kin)=45.558 temperature=2.109 | | Etotal =140.174 grad(E)=0.705 E(BOND)=27.812 E(ANGL)=27.265 | | E(DIHE)=1.988 E(IMPR)=6.932 E(VDW )=66.944 E(ELEC)=148.955 | | E(HARM)=0.000 E(CDIH)=0.442 E(NCS )=0.000 E(NOE )=2.426 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1035047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24353.183 E(kin)=549.100 temperature=25.423 | | Etotal =-24902.283 grad(E)=7.862 E(BOND)=914.401 E(ANGL)=477.143 | | E(DIHE)=4101.265 E(IMPR)=110.468 E(VDW )=1825.287 E(ELEC)=-32406.648 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=73.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24361.595 E(kin)=538.846 temperature=24.948 | | Etotal =-24900.441 grad(E)=7.936 E(BOND)=899.855 E(ANGL)=470.367 | | E(DIHE)=4102.201 E(IMPR)=107.697 E(VDW )=1848.438 E(ELEC)=-32405.210 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=72.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.165 E(kin)=6.956 temperature=0.322 | | Etotal =8.091 grad(E)=0.105 E(BOND)=19.028 E(ANGL)=5.606 | | E(DIHE)=1.340 E(IMPR)=3.110 E(VDW )=8.868 E(ELEC)=18.066 | | E(HARM)=0.000 E(CDIH)=0.453 E(NCS )=0.000 E(NOE )=1.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24262.034 E(kin)=566.360 temperature=26.222 | | Etotal =-24828.395 grad(E)=8.277 E(BOND)=909.886 E(ANGL)=484.828 | | E(DIHE)=4103.172 E(IMPR)=110.921 E(VDW )=1780.790 E(ELEC)=-32296.330 | | E(HARM)=0.000 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=74.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.277 E(kin)=42.170 temperature=1.952 | | Etotal =125.365 grad(E)=0.627 E(BOND)=26.205 E(ANGL)=24.711 | | E(DIHE)=1.925 E(IMPR)=6.361 E(VDW )=72.815 E(ELEC)=144.319 | | E(HARM)=0.000 E(CDIH)=0.465 E(NCS )=0.000 E(NOE )=2.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1036444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24316.185 E(kin)=520.942 temperature=24.119 | | Etotal =-24837.127 grad(E)=8.330 E(BOND)=914.672 E(ANGL)=489.676 | | E(DIHE)=4099.191 E(IMPR)=120.594 E(VDW )=1759.268 E(ELEC)=-32298.842 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=74.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24343.590 E(kin)=535.033 temperature=24.771 | | Etotal =-24878.623 grad(E)=7.998 E(BOND)=899.468 E(ANGL)=478.562 | | E(DIHE)=4100.560 E(IMPR)=110.022 E(VDW )=1776.107 E(ELEC)=-32320.276 | | E(HARM)=0.000 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=74.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.559 E(kin)=6.518 temperature=0.302 | | Etotal =15.992 grad(E)=0.096 E(BOND)=17.706 E(ANGL)=4.958 | | E(DIHE)=1.461 E(IMPR)=4.000 E(VDW )=23.884 E(ELEC)=35.882 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=2.301 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24282.423 E(kin)=558.528 temperature=25.859 | | Etotal =-24840.952 grad(E)=8.208 E(BOND)=907.282 E(ANGL)=483.261 | | E(DIHE)=4102.519 E(IMPR)=110.696 E(VDW )=1779.619 E(ELEC)=-32302.317 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=74.631 | | 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 200 steps ----------------------- | E(kin)+E(total)=145.860 E(kin)=39.095 temperature=1.810 | | Etotal =111.014 grad(E)=0.559 E(BOND)=24.774 E(ANGL)=21.714 | | E(DIHE)=2.143 E(IMPR)=5.873 E(VDW )=64.212 E(ELEC)=126.690 | | E(HARM)=0.000 E(CDIH)=0.550 E(NCS )=0.000 E(NOE )=2.496 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.68631 3.28791 -12.19234 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= 21738 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24837.127 grad(E)=8.330 E(BOND)=914.672 E(ANGL)=489.676 | | E(DIHE)=4099.191 E(IMPR)=120.594 E(VDW )=1759.268 E(ELEC)=-32298.842 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=74.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24845.356 grad(E)=8.129 E(BOND)=910.825 E(ANGL)=486.351 | | E(DIHE)=4099.166 E(IMPR)=119.718 E(VDW )=1759.156 E(ELEC)=-32298.876 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=74.623 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-24910.346 grad(E)=6.427 E(BOND)=879.706 E(ANGL)=460.272 | | E(DIHE)=4098.981 E(IMPR)=113.439 E(VDW )=1758.206 E(ELEC)=-32299.181 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=74.642 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25009.228 grad(E)=4.954 E(BOND)=820.554 E(ANGL)=423.504 | | E(DIHE)=4098.791 E(IMPR)=114.112 E(VDW )=1755.723 E(ELEC)=-32300.274 | | E(HARM)=0.000 E(CDIH)=3.615 E(NCS )=0.000 E(NOE )=74.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25032.813 grad(E)=7.298 E(BOND)=792.579 E(ANGL)=416.328 | | E(DIHE)=4098.881 E(IMPR)=129.857 E(VDW )=1752.109 E(ELEC)=-32300.707 | | E(HARM)=0.000 E(CDIH)=3.467 E(NCS )=0.000 E(NOE )=74.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25046.977 grad(E)=4.120 E(BOND)=799.708 E(ANGL)=417.707 | | E(DIHE)=4098.786 E(IMPR)=105.763 E(VDW )=1753.399 E(ELEC)=-32300.544 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=74.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25084.267 grad(E)=2.633 E(BOND)=782.651 E(ANGL)=407.351 | | E(DIHE)=4098.460 E(IMPR)=98.908 E(VDW )=1750.686 E(ELEC)=-32300.221 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=74.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25092.658 grad(E)=3.416 E(BOND)=778.115 E(ANGL)=403.261 | | E(DIHE)=4098.312 E(IMPR)=101.042 E(VDW )=1748.851 E(ELEC)=-32299.987 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=74.471 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25097.098 grad(E)=5.490 E(BOND)=775.559 E(ANGL)=397.818 | | E(DIHE)=4097.708 E(IMPR)=109.895 E(VDW )=1744.761 E(ELEC)=-32300.255 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=74.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25109.555 grad(E)=2.499 E(BOND)=774.812 E(ANGL)=399.076 | | E(DIHE)=4097.935 E(IMPR)=94.630 E(VDW )=1746.570 E(ELEC)=-32300.129 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=74.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25124.126 grad(E)=1.967 E(BOND)=770.269 E(ANGL)=395.075 | | E(DIHE)=4098.006 E(IMPR)=92.026 E(VDW )=1744.582 E(ELEC)=-32301.486 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=74.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-25132.846 grad(E)=3.187 E(BOND)=767.285 E(ANGL)=391.235 | | E(DIHE)=4098.278 E(IMPR)=95.006 E(VDW )=1741.653 E(ELEC)=-32303.623 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=74.126 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25151.338 grad(E)=3.319 E(BOND)=765.949 E(ANGL)=387.334 | | E(DIHE)=4098.246 E(IMPR)=92.835 E(VDW )=1736.634 E(ELEC)=-32309.368 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=73.957 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25152.158 grad(E)=2.698 E(BOND)=765.411 E(ANGL)=387.488 | | E(DIHE)=4098.230 E(IMPR)=90.612 E(VDW )=1737.428 E(ELEC)=-32308.392 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=73.973 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25169.363 grad(E)=1.870 E(BOND)=763.096 E(ANGL)=384.502 | | E(DIHE)=4097.827 E(IMPR)=87.848 E(VDW )=1734.394 E(ELEC)=-32313.669 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=73.817 | | 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= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-25170.452 grad(E)=2.315 E(BOND)=763.420 E(ANGL)=384.270 | | E(DIHE)=4097.763 E(IMPR)=89.395 E(VDW )=1733.504 E(ELEC)=-32315.360 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=73.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25188.807 grad(E)=1.777 E(BOND)=763.279 E(ANGL)=379.832 | | E(DIHE)=4097.684 E(IMPR)=86.887 E(VDW )=1731.187 E(ELEC)=-32324.010 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=73.577 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-25191.590 grad(E)=2.456 E(BOND)=765.654 E(ANGL)=378.726 | | E(DIHE)=4097.802 E(IMPR)=88.771 E(VDW )=1730.090 E(ELEC)=-32328.904 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=73.498 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25209.954 grad(E)=3.125 E(BOND)=768.154 E(ANGL)=374.855 | | E(DIHE)=4097.409 E(IMPR)=92.075 E(VDW )=1727.609 E(ELEC)=-32346.214 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=73.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25210.277 grad(E)=2.748 E(BOND)=767.310 E(ANGL)=374.867 | | E(DIHE)=4097.440 E(IMPR)=90.357 E(VDW )=1727.823 E(ELEC)=-32344.215 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=73.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-25224.761 grad(E)=2.891 E(BOND)=772.258 E(ANGL)=374.821 | | E(DIHE)=4096.838 E(IMPR)=90.634 E(VDW )=1726.483 E(ELEC)=-32361.783 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=73.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-25225.532 grad(E)=2.307 E(BOND)=770.556 E(ANGL)=374.376 | | E(DIHE)=4096.917 E(IMPR)=88.560 E(VDW )=1726.635 E(ELEC)=-32358.570 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=73.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25237.016 grad(E)=2.108 E(BOND)=772.226 E(ANGL)=373.198 | | E(DIHE)=4096.731 E(IMPR)=88.203 E(VDW )=1726.091 E(ELEC)=-32368.968 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=73.014 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-25237.069 grad(E)=2.255 E(BOND)=772.539 E(ANGL)=373.204 | | E(DIHE)=4096.721 E(IMPR)=88.648 E(VDW )=1726.071 E(ELEC)=-32369.725 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=73.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25246.141 grad(E)=1.886 E(BOND)=776.106 E(ANGL)=372.906 | | E(DIHE)=4096.781 E(IMPR)=86.017 E(VDW )=1726.138 E(ELEC)=-32379.173 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=72.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-25246.435 grad(E)=1.565 E(BOND)=775.147 E(ANGL)=372.701 | | E(DIHE)=4096.759 E(IMPR)=85.490 E(VDW )=1726.092 E(ELEC)=-32377.754 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=72.805 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25253.441 grad(E)=1.228 E(BOND)=773.671 E(ANGL)=371.327 | | E(DIHE)=4096.594 E(IMPR)=84.354 E(VDW )=1726.155 E(ELEC)=-32380.641 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=72.714 | | 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= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-25256.519 grad(E)=1.946 E(BOND)=773.379 E(ANGL)=370.537 | | E(DIHE)=4096.500 E(IMPR)=85.758 E(VDW )=1726.383 E(ELEC)=-32384.192 | | E(HARM)=0.000 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=72.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-25265.285 grad(E)=2.319 E(BOND)=770.923 E(ANGL)=369.993 | | E(DIHE)=4096.429 E(IMPR)=86.213 E(VDW )=1726.787 E(ELEC)=-32390.677 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=72.401 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25265.437 grad(E)=2.039 E(BOND)=770.990 E(ANGL)=369.904 | | E(DIHE)=4096.431 E(IMPR)=85.410 E(VDW )=1726.710 E(ELEC)=-32389.931 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=72.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25275.386 grad(E)=1.508 E(BOND)=767.781 E(ANGL)=370.412 | | E(DIHE)=4096.463 E(IMPR)=83.866 E(VDW )=1727.398 E(ELEC)=-32396.044 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=72.244 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25275.521 grad(E)=1.684 E(BOND)=767.633 E(ANGL)=370.651 | | E(DIHE)=4096.487 E(IMPR)=84.316 E(VDW )=1727.525 E(ELEC)=-32396.838 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=72.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25283.531 grad(E)=1.229 E(BOND)=765.189 E(ANGL)=370.572 | | E(DIHE)=4095.823 E(IMPR)=83.757 E(VDW )=1728.373 E(ELEC)=-32401.736 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=72.165 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-25283.753 grad(E)=1.433 E(BOND)=765.151 E(ANGL)=370.773 | | E(DIHE)=4095.721 E(IMPR)=84.261 E(VDW )=1728.576 E(ELEC)=-32402.695 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=72.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-25289.076 grad(E)=1.666 E(BOND)=764.010 E(ANGL)=369.699 | | E(DIHE)=4095.102 E(IMPR)=85.069 E(VDW )=1729.584 E(ELEC)=-32407.002 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=72.102 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25289.136 grad(E)=1.500 E(BOND)=764.010 E(ANGL)=369.733 | | E(DIHE)=4095.159 E(IMPR)=84.621 E(VDW )=1729.476 E(ELEC)=-32406.591 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=72.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25295.894 grad(E)=1.254 E(BOND)=763.193 E(ANGL)=368.386 | | E(DIHE)=4095.095 E(IMPR)=83.877 E(VDW )=1730.353 E(ELEC)=-32411.326 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=72.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-25296.364 grad(E)=1.602 E(BOND)=763.361 E(ANGL)=368.221 | | E(DIHE)=4095.105 E(IMPR)=84.609 E(VDW )=1730.706 E(ELEC)=-32412.940 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=72.057 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-25304.402 grad(E)=1.644 E(BOND)=763.757 E(ANGL)=367.691 | | E(DIHE)=4094.725 E(IMPR)=84.354 E(VDW )=1732.256 E(ELEC)=-32421.632 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=72.086 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-25304.504 grad(E)=1.841 E(BOND)=764.012 E(ANGL)=367.779 | | E(DIHE)=4094.687 E(IMPR)=84.820 E(VDW )=1732.484 E(ELEC)=-32422.725 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=72.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-25308.244 grad(E)=2.483 E(BOND)=766.725 E(ANGL)=368.984 | | E(DIHE)=4094.366 E(IMPR)=86.978 E(VDW )=1734.833 E(ELEC)=-32434.490 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=72.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-25309.787 grad(E)=1.478 E(BOND)=765.351 E(ANGL)=368.291 | | E(DIHE)=4094.462 E(IMPR)=84.173 E(VDW )=1733.939 E(ELEC)=-32430.371 | | E(HARM)=0.000 E(CDIH)=2.249 E(NCS )=0.000 E(NOE )=72.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-25315.071 grad(E)=1.022 E(BOND)=765.857 E(ANGL)=368.135 | | E(DIHE)=4094.426 E(IMPR)=82.953 E(VDW )=1735.125 E(ELEC)=-32435.921 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=72.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-25317.357 grad(E)=1.375 E(BOND)=767.870 E(ANGL)=368.737 | | E(DIHE)=4094.439 E(IMPR)=83.168 E(VDW )=1736.733 E(ELEC)=-32442.674 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=72.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-25321.288 grad(E)=2.091 E(BOND)=769.616 E(ANGL)=367.544 | | E(DIHE)=4094.103 E(IMPR)=84.786 E(VDW )=1740.205 E(ELEC)=-32452.007 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=72.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-25322.036 grad(E)=1.441 E(BOND)=768.772 E(ANGL)=367.671 | | E(DIHE)=4094.183 E(IMPR)=83.095 E(VDW )=1739.167 E(ELEC)=-32449.347 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=72.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25327.359 grad(E)=1.137 E(BOND)=769.376 E(ANGL)=366.399 | | E(DIHE)=4094.142 E(IMPR)=82.400 E(VDW )=1741.853 E(ELEC)=-32455.937 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=71.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-25327.462 grad(E)=1.298 E(BOND)=769.680 E(ANGL)=366.318 | | E(DIHE)=4094.142 E(IMPR)=82.668 E(VDW )=1742.305 E(ELEC)=-32456.986 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=71.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-25331.776 grad(E)=1.375 E(BOND)=770.354 E(ANGL)=365.859 | | E(DIHE)=4094.363 E(IMPR)=82.492 E(VDW )=1744.912 E(ELEC)=-32463.930 | | E(HARM)=0.000 E(CDIH)=2.295 E(NCS )=0.000 E(NOE )=71.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-25331.778 grad(E)=1.349 E(BOND)=770.324 E(ANGL)=365.858 | | E(DIHE)=4094.357 E(IMPR)=82.444 E(VDW )=1744.859 E(ELEC)=-32463.797 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=71.882 | | 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= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-25335.989 grad(E)=1.245 E(BOND)=771.105 E(ANGL)=365.871 | | E(DIHE)=4094.326 E(IMPR)=81.850 E(VDW )=1747.743 E(ELEC)=-32470.884 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=71.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-25335.991 grad(E)=1.216 E(BOND)=771.064 E(ANGL)=365.855 | | E(DIHE)=4094.326 E(IMPR)=81.805 E(VDW )=1747.673 E(ELEC)=-32470.718 | | E(HARM)=0.000 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=71.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25340.215 grad(E)=1.006 E(BOND)=770.745 E(ANGL)=365.137 | | E(DIHE)=4094.178 E(IMPR)=81.529 E(VDW )=1750.155 E(ELEC)=-32475.924 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=71.606 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-25340.461 grad(E)=1.261 E(BOND)=770.903 E(ANGL)=365.076 | | E(DIHE)=4094.160 E(IMPR)=82.010 E(VDW )=1750.946 E(ELEC)=-32477.517 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=71.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-25344.118 grad(E)=1.626 E(BOND)=769.516 E(ANGL)=364.072 | | E(DIHE)=4094.361 E(IMPR)=82.401 E(VDW )=1754.318 E(ELEC)=-32482.607 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=71.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-25344.243 grad(E)=1.362 E(BOND)=769.584 E(ANGL)=364.123 | | E(DIHE)=4094.326 E(IMPR)=81.932 E(VDW )=1753.781 E(ELEC)=-32481.824 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=71.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-25347.516 grad(E)=1.165 E(BOND)=768.078 E(ANGL)=363.586 | | E(DIHE)=4094.621 E(IMPR)=81.370 E(VDW )=1756.601 E(ELEC)=-32485.353 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=71.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-25347.576 grad(E)=1.014 E(BOND)=768.165 E(ANGL)=363.592 | | E(DIHE)=4094.578 E(IMPR)=81.160 E(VDW )=1756.257 E(ELEC)=-32484.936 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=71.202 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25350.308 grad(E)=0.719 E(BOND)=767.040 E(ANGL)=363.236 | | E(DIHE)=4094.558 E(IMPR)=80.819 E(VDW )=1757.632 E(ELEC)=-32487.063 | | E(HARM)=0.000 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=71.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-25351.118 grad(E)=1.018 E(BOND)=766.548 E(ANGL)=363.246 | | E(DIHE)=4094.556 E(IMPR)=81.235 E(VDW )=1758.936 E(ELEC)=-32489.008 | | E(HARM)=0.000 E(CDIH)=2.278 E(NCS )=0.000 E(NOE )=71.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-25353.119 grad(E)=1.494 E(BOND)=766.968 E(ANGL)=363.421 | | E(DIHE)=4094.626 E(IMPR)=81.871 E(VDW )=1761.737 E(ELEC)=-32495.191 | | E(HARM)=0.000 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=71.014 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-25353.586 grad(E)=0.995 E(BOND)=766.630 E(ANGL)=363.242 | | E(DIHE)=4094.597 E(IMPR)=80.978 E(VDW )=1760.867 E(ELEC)=-32493.319 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=71.035 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25356.667 grad(E)=0.780 E(BOND)=767.284 E(ANGL)=363.076 | | E(DIHE)=4094.518 E(IMPR)=80.657 E(VDW )=1762.665 E(ELEC)=-32498.353 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=70.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-25356.982 grad(E)=1.034 E(BOND)=767.883 E(ANGL)=363.213 | | E(DIHE)=4094.497 E(IMPR)=80.967 E(VDW )=1763.481 E(ELEC)=-32500.553 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=70.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-25359.529 grad(E)=1.451 E(BOND)=768.925 E(ANGL)=363.080 | | E(DIHE)=4094.124 E(IMPR)=82.064 E(VDW )=1766.101 E(ELEC)=-32507.150 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=70.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-25359.699 grad(E)=1.142 E(BOND)=768.600 E(ANGL)=363.022 | | E(DIHE)=4094.194 E(IMPR)=81.393 E(VDW )=1765.560 E(ELEC)=-32505.832 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=70.843 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-25362.766 grad(E)=0.792 E(BOND)=769.126 E(ANGL)=362.850 | | E(DIHE)=4094.044 E(IMPR)=81.033 E(VDW )=1767.674 E(ELEC)=-32510.619 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=70.790 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25362.818 grad(E)=0.893 E(BOND)=769.312 E(ANGL)=362.898 | | E(DIHE)=4094.026 E(IMPR)=81.178 E(VDW )=1767.998 E(ELEC)=-32511.326 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=70.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25365.271 grad(E)=0.708 E(BOND)=769.678 E(ANGL)=362.750 | | E(DIHE)=4093.907 E(IMPR)=80.706 E(VDW )=1769.557 E(ELEC)=-32514.984 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=70.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-25365.492 grad(E)=0.926 E(BOND)=770.034 E(ANGL)=362.812 | | E(DIHE)=4093.872 E(IMPR)=80.908 E(VDW )=1770.205 E(ELEC)=-32516.454 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=70.739 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-25367.706 grad(E)=1.203 E(BOND)=771.527 E(ANGL)=362.881 | | E(DIHE)=4093.450 E(IMPR)=81.053 E(VDW )=1772.790 E(ELEC)=-32522.628 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=70.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-25367.773 grad(E)=1.018 E(BOND)=771.224 E(ANGL)=362.815 | | E(DIHE)=4093.510 E(IMPR)=80.796 E(VDW )=1772.402 E(ELEC)=-32521.725 | | E(HARM)=0.000 E(CDIH)=2.508 E(NCS )=0.000 E(NOE )=70.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25369.989 grad(E)=0.983 E(BOND)=772.432 E(ANGL)=362.915 | | E(DIHE)=4093.072 E(IMPR)=80.945 E(VDW )=1774.840 E(ELEC)=-32527.372 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=70.672 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25369.991 grad(E)=0.955 E(BOND)=772.386 E(ANGL)=362.904 | | E(DIHE)=4093.083 E(IMPR)=80.900 E(VDW )=1774.770 E(ELEC)=-32527.213 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=70.672 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-25372.163 grad(E)=0.867 E(BOND)=772.563 E(ANGL)=362.929 | | E(DIHE)=4092.861 E(IMPR)=81.049 E(VDW )=1776.924 E(ELEC)=-32531.546 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=70.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-25372.191 grad(E)=0.969 E(BOND)=772.636 E(ANGL)=362.968 | | E(DIHE)=4092.834 E(IMPR)=81.220 E(VDW )=1777.205 E(ELEC)=-32532.098 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=70.653 | | 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= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-25374.423 grad(E)=0.803 E(BOND)=772.120 E(ANGL)=362.904 | | E(DIHE)=4092.737 E(IMPR)=80.988 E(VDW )=1779.774 E(ELEC)=-32535.937 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=70.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-25374.424 grad(E)=0.815 E(BOND)=772.120 E(ANGL)=362.908 | | E(DIHE)=4092.736 E(IMPR)=81.003 E(VDW )=1779.813 E(ELEC)=-32535.994 | | E(HARM)=0.000 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=70.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25376.589 grad(E)=0.625 E(BOND)=771.074 E(ANGL)=362.481 | | E(DIHE)=4092.571 E(IMPR)=80.682 E(VDW )=1781.785 E(ELEC)=-32538.249 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=70.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-25376.935 grad(E)=0.870 E(BOND)=770.744 E(ANGL)=362.415 | | E(DIHE)=4092.484 E(IMPR)=80.891 E(VDW )=1782.978 E(ELEC)=-32539.574 | | E(HARM)=0.000 E(CDIH)=2.522 E(NCS )=0.000 E(NOE )=70.605 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-25377.667 grad(E)=1.572 E(BOND)=770.119 E(ANGL)=362.458 | | E(DIHE)=4092.366 E(IMPR)=82.077 E(VDW )=1786.241 E(ELEC)=-32544.018 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=70.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-25378.405 grad(E)=0.847 E(BOND)=770.216 E(ANGL)=362.335 | | E(DIHE)=4092.410 E(IMPR)=80.845 E(VDW )=1784.869 E(ELEC)=-32542.180 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=70.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25380.234 grad(E)=0.546 E(BOND)=769.876 E(ANGL)=362.344 | | E(DIHE)=4092.291 E(IMPR)=80.648 E(VDW )=1786.753 E(ELEC)=-32545.126 | | E(HARM)=0.000 E(CDIH)=2.390 E(NCS )=0.000 E(NOE )=70.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-25380.432 grad(E)=0.695 E(BOND)=769.915 E(ANGL)=362.471 | | E(DIHE)=4092.244 E(IMPR)=80.838 E(VDW )=1787.625 E(ELEC)=-32546.460 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=70.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-25382.108 grad(E)=0.696 E(BOND)=769.464 E(ANGL)=362.237 | | E(DIHE)=4092.191 E(IMPR)=80.712 E(VDW )=1789.714 E(ELEC)=-32549.438 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=70.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-25382.201 grad(E)=0.879 E(BOND)=769.434 E(ANGL)=362.230 | | E(DIHE)=4092.180 E(IMPR)=80.892 E(VDW )=1790.343 E(ELEC)=-32550.319 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=70.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-25383.666 grad(E)=0.951 E(BOND)=769.320 E(ANGL)=361.897 | | E(DIHE)=4092.241 E(IMPR)=80.983 E(VDW )=1793.043 E(ELEC)=-32554.403 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=70.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25383.711 grad(E)=0.801 E(BOND)=769.290 E(ANGL)=361.915 | | E(DIHE)=4092.231 E(IMPR)=80.798 E(VDW )=1792.641 E(ELEC)=-32553.804 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=70.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25385.310 grad(E)=0.670 E(BOND)=769.330 E(ANGL)=361.410 | | E(DIHE)=4092.249 E(IMPR)=80.780 E(VDW )=1794.501 E(ELEC)=-32556.869 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=70.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-25385.440 grad(E)=0.872 E(BOND)=769.454 E(ANGL)=361.291 | | E(DIHE)=4092.261 E(IMPR)=81.042 E(VDW )=1795.218 E(ELEC)=-32558.027 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=70.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-25386.946 grad(E)=0.819 E(BOND)=770.306 E(ANGL)=360.884 | | E(DIHE)=4092.228 E(IMPR)=81.070 E(VDW )=1797.888 E(ELEC)=-32562.621 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=70.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25386.972 grad(E)=0.719 E(BOND)=770.169 E(ANGL)=360.906 | | E(DIHE)=4092.231 E(IMPR)=80.941 E(VDW )=1797.578 E(ELEC)=-32562.095 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=70.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-25388.477 grad(E)=0.497 E(BOND)=770.709 E(ANGL)=360.642 | | E(DIHE)=4092.238 E(IMPR)=80.759 E(VDW )=1799.327 E(ELEC)=-32565.380 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=70.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-25388.858 grad(E)=0.686 E(BOND)=771.417 E(ANGL)=360.593 | | E(DIHE)=4092.263 E(IMPR)=80.961 E(VDW )=1800.777 E(ELEC)=-32568.052 | | E(HARM)=0.000 E(CDIH)=2.458 E(NCS )=0.000 E(NOE )=70.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-25390.508 grad(E)=0.750 E(BOND)=772.243 E(ANGL)=360.195 | | E(DIHE)=4092.415 E(IMPR)=80.877 E(VDW )=1803.667 E(ELEC)=-32573.174 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=70.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-25390.511 grad(E)=0.722 E(BOND)=772.195 E(ANGL)=360.200 | | E(DIHE)=4092.408 E(IMPR)=80.848 E(VDW )=1803.558 E(ELEC)=-32572.986 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=70.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-25391.855 grad(E)=0.933 E(BOND)=772.653 E(ANGL)=359.662 | | E(DIHE)=4092.476 E(IMPR)=80.972 E(VDW )=1806.199 E(ELEC)=-32577.172 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=70.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-25391.903 grad(E)=0.777 E(BOND)=772.525 E(ANGL)=359.712 | | E(DIHE)=4092.464 E(IMPR)=80.795 E(VDW )=1805.777 E(ELEC)=-32576.514 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=70.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25393.389 grad(E)=0.670 E(BOND)=772.682 E(ANGL)=359.339 | | E(DIHE)=4092.425 E(IMPR)=80.493 E(VDW )=1808.026 E(ELEC)=-32579.671 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=70.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-25393.396 grad(E)=0.716 E(BOND)=772.715 E(ANGL)=359.327 | | E(DIHE)=4092.424 E(IMPR)=80.529 E(VDW )=1808.189 E(ELEC)=-32579.897 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=70.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-25394.911 grad(E)=0.655 E(BOND)=772.560 E(ANGL)=359.145 | | E(DIHE)=4092.243 E(IMPR)=80.463 E(VDW )=1810.342 E(ELEC)=-32582.894 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=70.645 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-25394.973 grad(E)=0.797 E(BOND)=772.599 E(ANGL)=359.151 | | E(DIHE)=4092.202 E(IMPR)=80.612 E(VDW )=1810.877 E(ELEC)=-32583.627 | | E(HARM)=0.000 E(CDIH)=2.581 E(NCS )=0.000 E(NOE )=70.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-25396.247 grad(E)=0.820 E(BOND)=772.384 E(ANGL)=359.343 | | E(DIHE)=4092.159 E(IMPR)=80.613 E(VDW )=1813.605 E(ELEC)=-32587.519 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=70.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25396.295 grad(E)=0.676 E(BOND)=772.370 E(ANGL)=359.280 | | E(DIHE)=4092.163 E(IMPR)=80.451 E(VDW )=1813.161 E(ELEC)=-32586.894 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=70.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25397.595 grad(E)=0.509 E(BOND)=771.751 E(ANGL)=359.263 | | E(DIHE)=4092.130 E(IMPR)=80.302 E(VDW )=1814.776 E(ELEC)=-32589.014 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=70.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-25397.797 grad(E)=0.701 E(BOND)=771.567 E(ANGL)=359.354 | | E(DIHE)=4092.118 E(IMPR)=80.455 E(VDW )=1815.726 E(ELEC)=-32590.237 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=70.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-25398.246 grad(E)=1.267 E(BOND)=770.832 E(ANGL)=359.127 | | E(DIHE)=4091.896 E(IMPR)=81.436 E(VDW )=1818.271 E(ELEC)=-32593.046 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=70.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-25398.680 grad(E)=0.685 E(BOND)=771.044 E(ANGL)=359.161 | | E(DIHE)=4091.984 E(IMPR)=80.582 E(VDW )=1817.213 E(ELEC)=-32591.891 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=70.627 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-25399.835 grad(E)=0.469 E(BOND)=770.536 E(ANGL)=358.781 | | E(DIHE)=4091.883 E(IMPR)=80.605 E(VDW )=1818.619 E(ELEC)=-32593.463 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=70.640 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-25400.028 grad(E)=0.628 E(BOND)=770.374 E(ANGL)=358.647 | | E(DIHE)=4091.828 E(IMPR)=80.853 E(VDW )=1819.485 E(ELEC)=-32594.415 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=70.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-25401.270 grad(E)=0.618 E(BOND)=770.337 E(ANGL)=358.411 | | E(DIHE)=4092.029 E(IMPR)=80.822 E(VDW )=1821.312 E(ELEC)=-32597.377 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=70.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-25401.282 grad(E)=0.682 E(BOND)=770.363 E(ANGL)=358.404 | | E(DIHE)=4092.053 E(IMPR)=80.887 E(VDW )=1821.513 E(ELEC)=-32597.697 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=70.672 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-25402.545 grad(E)=0.645 E(BOND)=770.898 E(ANGL)=358.474 | | E(DIHE)=4092.138 E(IMPR)=80.834 E(VDW )=1823.422 E(ELEC)=-32601.606 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=70.725 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-25402.545 grad(E)=0.649 E(BOND)=770.903 E(ANGL)=358.476 | | E(DIHE)=4092.139 E(IMPR)=80.839 E(VDW )=1823.435 E(ELEC)=-32601.633 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=70.726 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25403.843 grad(E)=0.571 E(BOND)=771.513 E(ANGL)=358.623 | | E(DIHE)=4092.000 E(IMPR)=80.696 E(VDW )=1825.190 E(ELEC)=-32605.284 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=70.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-25403.868 grad(E)=0.654 E(BOND)=771.657 E(ANGL)=358.677 | | E(DIHE)=4091.981 E(IMPR)=80.770 E(VDW )=1825.478 E(ELEC)=-32605.875 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=70.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-25404.908 grad(E)=0.841 E(BOND)=772.298 E(ANGL)=358.513 | | E(DIHE)=4092.172 E(IMPR)=80.754 E(VDW )=1827.553 E(ELEC)=-32609.627 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=70.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-25404.958 grad(E)=0.683 E(BOND)=772.135 E(ANGL)=358.509 | | E(DIHE)=4092.136 E(IMPR)=80.618 E(VDW )=1827.182 E(ELEC)=-32608.966 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=70.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-25405.952 grad(E)=0.656 E(BOND)=772.593 E(ANGL)=358.050 | | E(DIHE)=4092.210 E(IMPR)=80.589 E(VDW )=1828.978 E(ELEC)=-32611.708 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=70.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-25405.960 grad(E)=0.601 E(BOND)=772.538 E(ANGL)=358.076 | | E(DIHE)=4092.203 E(IMPR)=80.538 E(VDW )=1828.832 E(ELEC)=-32611.489 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=70.815 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-25407.003 grad(E)=0.488 E(BOND)=772.789 E(ANGL)=357.636 | | E(DIHE)=4092.101 E(IMPR)=80.530 E(VDW )=1830.160 E(ELEC)=-32613.539 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=70.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-25407.145 grad(E)=0.676 E(BOND)=773.036 E(ANGL)=357.470 | | E(DIHE)=4092.054 E(IMPR)=80.728 E(VDW )=1830.873 E(ELEC)=-32614.621 | | E(HARM)=0.000 E(CDIH)=2.521 E(NCS )=0.000 E(NOE )=70.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-25408.017 grad(E)=0.869 E(BOND)=773.761 E(ANGL)=357.441 | | E(DIHE)=4092.110 E(IMPR)=80.899 E(VDW )=1832.812 E(ELEC)=-32618.417 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=70.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-25408.082 grad(E)=0.673 E(BOND)=773.567 E(ANGL)=357.421 | | E(DIHE)=4092.097 E(IMPR)=80.694 E(VDW )=1832.403 E(ELEC)=-32617.627 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=70.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-25409.219 grad(E)=0.539 E(BOND)=773.954 E(ANGL)=357.731 | | E(DIHE)=4092.165 E(IMPR)=80.386 E(VDW )=1833.903 E(ELEC)=-32620.734 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=70.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-25409.275 grad(E)=0.662 E(BOND)=774.130 E(ANGL)=357.858 | | E(DIHE)=4092.187 E(IMPR)=80.433 E(VDW )=1834.324 E(ELEC)=-32621.590 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=70.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-25410.209 grad(E)=0.735 E(BOND)=774.156 E(ANGL)=358.293 | | E(DIHE)=4092.124 E(IMPR)=80.266 E(VDW )=1836.277 E(ELEC)=-32624.619 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=70.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-25410.245 grad(E)=0.607 E(BOND)=774.115 E(ANGL)=358.200 | | E(DIHE)=4092.133 E(IMPR)=80.174 E(VDW )=1835.960 E(ELEC)=-32624.135 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=70.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-25411.285 grad(E)=0.423 E(BOND)=773.503 E(ANGL)=358.207 | | E(DIHE)=4092.124 E(IMPR)=79.946 E(VDW )=1837.396 E(ELEC)=-32625.668 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=70.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-25411.377 grad(E)=0.539 E(BOND)=773.359 E(ANGL)=358.272 | | E(DIHE)=4092.127 E(IMPR)=79.993 E(VDW )=1837.976 E(ELEC)=-32626.276 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=70.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-25412.333 grad(E)=0.552 E(BOND)=772.710 E(ANGL)=358.149 | | E(DIHE)=4092.231 E(IMPR)=79.732 E(VDW )=1839.558 E(ELEC)=-32627.911 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=70.654 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-25412.337 grad(E)=0.591 E(BOND)=772.680 E(ANGL)=358.150 | | E(DIHE)=4092.240 E(IMPR)=79.748 E(VDW )=1839.675 E(ELEC)=-32628.029 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=70.651 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-25413.114 grad(E)=0.749 E(BOND)=772.548 E(ANGL)=358.136 | | E(DIHE)=4092.144 E(IMPR)=79.765 E(VDW )=1841.467 E(ELEC)=-32630.396 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=70.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-25413.144 grad(E)=0.621 E(BOND)=772.539 E(ANGL)=358.118 | | E(DIHE)=4092.159 E(IMPR)=79.665 E(VDW )=1841.177 E(ELEC)=-32630.017 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=70.601 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-25414.087 grad(E)=0.475 E(BOND)=772.753 E(ANGL)=358.175 | | E(DIHE)=4091.992 E(IMPR)=79.664 E(VDW )=1842.694 E(ELEC)=-32632.515 | | E(HARM)=0.000 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=70.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-25414.115 grad(E)=0.557 E(BOND)=772.835 E(ANGL)=358.212 | | E(DIHE)=4091.961 E(IMPR)=79.755 E(VDW )=1843.006 E(ELEC)=-32633.023 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=70.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-25415.049 grad(E)=0.532 E(BOND)=772.990 E(ANGL)=358.183 | | E(DIHE)=4091.956 E(IMPR)=79.791 E(VDW )=1844.505 E(ELEC)=-32635.464 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=70.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-25415.085 grad(E)=0.646 E(BOND)=773.075 E(ANGL)=358.206 | | E(DIHE)=4091.956 E(IMPR)=79.898 E(VDW )=1844.869 E(ELEC)=-32636.050 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=70.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-25415.778 grad(E)=0.738 E(BOND)=773.325 E(ANGL)=358.132 | | E(DIHE)=4092.105 E(IMPR)=79.853 E(VDW )=1846.822 E(ELEC)=-32638.892 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=70.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-25415.840 grad(E)=0.554 E(BOND)=773.231 E(ANGL)=358.123 | | E(DIHE)=4092.071 E(IMPR)=79.720 E(VDW )=1846.384 E(ELEC)=-32638.261 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=70.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-25416.611 grad(E)=0.422 E(BOND)=773.246 E(ANGL)=357.904 | | E(DIHE)=4092.126 E(IMPR)=79.568 E(VDW )=1847.560 E(ELEC)=-32639.954 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=70.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-25416.758 grad(E)=0.597 E(BOND)=773.358 E(ANGL)=357.818 | | E(DIHE)=4092.166 E(IMPR)=79.651 E(VDW )=1848.352 E(ELEC)=-32641.079 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=70.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-25417.505 grad(E)=0.627 E(BOND)=773.964 E(ANGL)=357.676 | | E(DIHE)=4092.108 E(IMPR)=79.689 E(VDW )=1850.309 E(ELEC)=-32644.245 | | E(HARM)=0.000 E(CDIH)=2.618 E(NCS )=0.000 E(NOE )=70.377 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-25417.531 grad(E)=0.520 E(BOND)=773.841 E(ANGL)=357.681 | | E(DIHE)=4092.116 E(IMPR)=79.590 E(VDW )=1850.000 E(ELEC)=-32643.750 | | E(HARM)=0.000 E(CDIH)=2.609 E(NCS )=0.000 E(NOE )=70.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-25418.358 grad(E)=0.361 E(BOND)=774.340 E(ANGL)=357.692 | | E(DIHE)=4092.138 E(IMPR)=79.404 E(VDW )=1851.153 E(ELEC)=-32645.962 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=70.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-25418.526 grad(E)=0.493 E(BOND)=774.827 E(ANGL)=357.784 | | E(DIHE)=4092.159 E(IMPR)=79.431 E(VDW )=1851.968 E(ELEC)=-32647.504 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=70.302 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-25419.391 grad(E)=0.560 E(BOND)=775.223 E(ANGL)=357.773 | | E(DIHE)=4092.245 E(IMPR)=79.351 E(VDW )=1853.591 E(ELEC)=-32650.355 | | E(HARM)=0.000 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=70.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-25419.392 grad(E)=0.543 E(BOND)=775.204 E(ANGL)=357.769 | | E(DIHE)=4092.242 E(IMPR)=79.339 E(VDW )=1853.541 E(ELEC)=-32650.268 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=70.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-25420.134 grad(E)=0.643 E(BOND)=775.138 E(ANGL)=357.663 | | E(DIHE)=4092.136 E(IMPR)=79.417 E(VDW )=1854.985 E(ELEC)=-32652.243 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=70.154 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-25420.149 grad(E)=0.558 E(BOND)=775.122 E(ANGL)=357.661 | | E(DIHE)=4092.149 E(IMPR)=79.343 E(VDW )=1854.802 E(ELEC)=-32651.996 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=70.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-25420.914 grad(E)=0.499 E(BOND)=774.845 E(ANGL)=357.711 | | E(DIHE)=4092.100 E(IMPR)=79.413 E(VDW )=1855.918 E(ELEC)=-32653.565 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=70.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-25420.914 grad(E)=0.504 E(BOND)=774.844 E(ANGL)=357.713 | | E(DIHE)=4092.100 E(IMPR)=79.418 E(VDW )=1855.930 E(ELEC)=-32653.582 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=70.091 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-25421.616 grad(E)=0.496 E(BOND)=774.520 E(ANGL)=357.904 | | E(DIHE)=4092.013 E(IMPR)=79.619 E(VDW )=1856.814 E(ELEC)=-32655.018 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=70.045 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-25421.627 grad(E)=0.561 E(BOND)=774.496 E(ANGL)=357.944 | | E(DIHE)=4092.001 E(IMPR)=79.697 E(VDW )=1856.941 E(ELEC)=-32655.220 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=70.038 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-25422.290 grad(E)=0.513 E(BOND)=774.230 E(ANGL)=358.321 | | E(DIHE)=4091.933 E(IMPR)=79.644 E(VDW )=1857.920 E(ELEC)=-32656.800 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=69.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-25422.293 grad(E)=0.479 E(BOND)=774.237 E(ANGL)=358.291 | | E(DIHE)=4091.937 E(IMPR)=79.620 E(VDW )=1857.856 E(ELEC)=-32656.699 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=70.002 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-25422.941 grad(E)=0.399 E(BOND)=773.953 E(ANGL)=358.352 | | E(DIHE)=4091.923 E(IMPR)=79.522 E(VDW )=1858.417 E(ELEC)=-32657.641 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=69.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-25423.022 grad(E)=0.549 E(BOND)=773.880 E(ANGL)=358.424 | | E(DIHE)=4091.919 E(IMPR)=79.590 E(VDW )=1858.702 E(ELEC)=-32658.110 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=69.981 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-25423.455 grad(E)=0.722 E(BOND)=773.713 E(ANGL)=358.413 | | E(DIHE)=4091.845 E(IMPR)=79.800 E(VDW )=1859.457 E(ELEC)=-32659.317 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=69.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-25423.541 grad(E)=0.489 E(BOND)=773.727 E(ANGL)=358.395 | | E(DIHE)=4091.865 E(IMPR)=79.591 E(VDW )=1859.236 E(ELEC)=-32658.970 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=69.993 | | 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= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-25424.159 grad(E)=0.337 E(BOND)=773.640 E(ANGL)=358.279 | | E(DIHE)=4091.789 E(IMPR)=79.496 E(VDW )=1859.644 E(ELEC)=-32659.585 | | E(HARM)=0.000 E(CDIH)=2.545 E(NCS )=0.000 E(NOE )=70.032 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-25424.371 grad(E)=0.462 E(BOND)=773.692 E(ANGL)=358.245 | | E(DIHE)=4091.717 E(IMPR)=79.559 E(VDW )=1860.068 E(ELEC)=-32660.206 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=70.073 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-25425.057 grad(E)=0.549 E(BOND)=774.057 E(ANGL)=358.369 | | E(DIHE)=4091.647 E(IMPR)=79.531 E(VDW )=1860.721 E(ELEC)=-32662.017 | | E(HARM)=0.000 E(CDIH)=2.462 E(NCS )=0.000 E(NOE )=70.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-25425.061 grad(E)=0.509 E(BOND)=774.018 E(ANGL)=358.352 | | E(DIHE)=4091.651 E(IMPR)=79.505 E(VDW )=1860.675 E(ELEC)=-32661.891 | | E(HARM)=0.000 E(CDIH)=2.463 E(NCS )=0.000 E(NOE )=70.166 | | 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 =-25425.689 grad(E)=0.504 E(BOND)=774.591 E(ANGL)=358.554 | | E(DIHE)=4091.620 E(IMPR)=79.404 E(VDW )=1861.350 E(ELEC)=-32664.016 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=70.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-25425.694 grad(E)=0.461 E(BOND)=774.531 E(ANGL)=358.530 | | E(DIHE)=4091.622 E(IMPR)=79.380 E(VDW )=1861.294 E(ELEC)=-32663.843 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=70.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-25426.337 grad(E)=0.385 E(BOND)=774.838 E(ANGL)=358.514 | | E(DIHE)=4091.717 E(IMPR)=79.273 E(VDW )=1861.880 E(ELEC)=-32665.434 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=70.343 | | 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= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-25426.375 grad(E)=0.483 E(BOND)=774.976 E(ANGL)=358.535 | | E(DIHE)=4091.749 E(IMPR)=79.321 E(VDW )=1862.062 E(ELEC)=-32665.920 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=70.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-25426.805 grad(E)=0.711 E(BOND)=775.260 E(ANGL)=358.356 | | E(DIHE)=4091.782 E(IMPR)=79.510 E(VDW )=1862.881 E(ELEC)=-32667.555 | | E(HARM)=0.000 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=70.463 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-25426.872 grad(E)=0.504 E(BOND)=775.150 E(ANGL)=358.384 | | E(DIHE)=4091.772 E(IMPR)=79.337 E(VDW )=1862.659 E(ELEC)=-32667.117 | | E(HARM)=0.000 E(CDIH)=2.505 E(NCS )=0.000 E(NOE )=70.437 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-25427.454 grad(E)=0.380 E(BOND)=775.207 E(ANGL)=358.154 | | E(DIHE)=4091.691 E(IMPR)=79.308 E(VDW )=1863.274 E(ELEC)=-32668.075 | | E(HARM)=0.000 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=70.497 | | 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= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-25427.472 grad(E)=0.446 E(BOND)=775.243 E(ANGL)=358.123 | | E(DIHE)=4091.675 E(IMPR)=79.359 E(VDW )=1863.402 E(ELEC)=-32668.271 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=70.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-25428.043 grad(E)=0.397 E(BOND)=775.251 E(ANGL)=357.883 | | E(DIHE)=4091.739 E(IMPR)=79.281 E(VDW )=1863.971 E(ELEC)=-32669.261 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=70.565 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-25428.074 grad(E)=0.495 E(BOND)=775.289 E(ANGL)=357.834 | | E(DIHE)=4091.759 E(IMPR)=79.328 E(VDW )=1864.139 E(ELEC)=-32669.549 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=70.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-25428.530 grad(E)=0.590 E(BOND)=775.336 E(ANGL)=357.646 | | E(DIHE)=4091.925 E(IMPR)=79.429 E(VDW )=1864.811 E(ELEC)=-32670.889 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=70.646 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-25428.559 grad(E)=0.465 E(BOND)=775.307 E(ANGL)=357.669 | | E(DIHE)=4091.892 E(IMPR)=79.330 E(VDW )=1864.679 E(ELEC)=-32670.629 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=70.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-25429.138 grad(E)=0.325 E(BOND)=775.195 E(ANGL)=357.569 | | E(DIHE)=4091.883 E(IMPR)=79.375 E(VDW )=1865.116 E(ELEC)=-32671.469 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=70.669 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-25429.226 grad(E)=0.435 E(BOND)=775.205 E(ANGL)=357.557 | | E(DIHE)=4091.880 E(IMPR)=79.508 E(VDW )=1865.370 E(ELEC)=-32671.946 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=70.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-25429.739 grad(E)=0.498 E(BOND)=774.888 E(ANGL)=357.371 | | E(DIHE)=4091.904 E(IMPR)=79.575 E(VDW )=1865.884 E(ELEC)=-32672.599 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=70.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-25429.746 grad(E)=0.443 E(BOND)=774.908 E(ANGL)=357.382 | | E(DIHE)=4091.901 E(IMPR)=79.533 E(VDW )=1865.829 E(ELEC)=-32672.531 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=70.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-25430.300 grad(E)=0.360 E(BOND)=774.535 E(ANGL)=357.182 | | E(DIHE)=4091.839 E(IMPR)=79.480 E(VDW )=1866.255 E(ELEC)=-32672.889 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=70.726 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-25430.302 grad(E)=0.383 E(BOND)=774.520 E(ANGL)=357.174 | | E(DIHE)=4091.835 E(IMPR)=79.493 E(VDW )=1866.284 E(ELEC)=-32672.913 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=70.726 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-25430.824 grad(E)=0.331 E(BOND)=774.308 E(ANGL)=357.199 | | E(DIHE)=4091.914 E(IMPR)=79.397 E(VDW )=1866.586 E(ELEC)=-32673.535 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=70.734 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-25430.864 grad(E)=0.429 E(BOND)=774.275 E(ANGL)=357.236 | | E(DIHE)=4091.945 E(IMPR)=79.431 E(VDW )=1866.699 E(ELEC)=-32673.761 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=70.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-25431.235 grad(E)=0.608 E(BOND)=774.457 E(ANGL)=357.423 | | E(DIHE)=4092.110 E(IMPR)=79.491 E(VDW )=1867.108 E(ELEC)=-32675.116 | | E(HARM)=0.000 E(CDIH)=2.552 E(NCS )=0.000 E(NOE )=70.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-25431.283 grad(E)=0.441 E(BOND)=774.384 E(ANGL)=357.356 | | E(DIHE)=4092.067 E(IMPR)=79.385 E(VDW )=1867.003 E(ELEC)=-32674.773 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=70.739 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-25431.745 grad(E)=0.370 E(BOND)=774.675 E(ANGL)=357.322 | | E(DIHE)=4092.140 E(IMPR)=79.342 E(VDW )=1867.308 E(ELEC)=-32675.820 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=70.739 | | 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= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-25431.750 grad(E)=0.409 E(BOND)=774.719 E(ANGL)=357.325 | | E(DIHE)=4092.148 E(IMPR)=79.364 E(VDW )=1867.343 E(ELEC)=-32675.937 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=70.739 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-25432.168 grad(E)=0.408 E(BOND)=775.030 E(ANGL)=357.090 | | E(DIHE)=4092.185 E(IMPR)=79.343 E(VDW )=1867.652 E(ELEC)=-32676.783 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=70.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-25432.170 grad(E)=0.431 E(BOND)=775.054 E(ANGL)=357.079 | | E(DIHE)=4092.188 E(IMPR)=79.356 E(VDW )=1867.671 E(ELEC)=-32676.833 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=70.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-25432.571 grad(E)=0.423 E(BOND)=775.291 E(ANGL)=356.861 | | E(DIHE)=4092.258 E(IMPR)=79.419 E(VDW )=1867.940 E(ELEC)=-32677.678 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=70.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-25432.572 grad(E)=0.405 E(BOND)=775.278 E(ANGL)=356.867 | | E(DIHE)=4092.255 E(IMPR)=79.406 E(VDW )=1867.929 E(ELEC)=-32677.642 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=70.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-25433.017 grad(E)=0.339 E(BOND)=775.344 E(ANGL)=356.830 | | E(DIHE)=4092.272 E(IMPR)=79.375 E(VDW )=1868.140 E(ELEC)=-32678.300 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=70.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-25433.044 grad(E)=0.427 E(BOND)=775.394 E(ANGL)=356.836 | | E(DIHE)=4092.278 E(IMPR)=79.425 E(VDW )=1868.209 E(ELEC)=-32678.506 | | E(HARM)=0.000 E(CDIH)=2.551 E(NCS )=0.000 E(NOE )=70.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-25433.434 grad(E)=0.473 E(BOND)=775.572 E(ANGL)=357.029 | | E(DIHE)=4092.244 E(IMPR)=79.359 E(VDW )=1868.542 E(ELEC)=-32679.511 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=70.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-25433.446 grad(E)=0.399 E(BOND)=775.532 E(ANGL)=356.992 | | E(DIHE)=4092.249 E(IMPR)=79.324 E(VDW )=1868.492 E(ELEC)=-32679.364 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=70.782 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-25433.912 grad(E)=0.270 E(BOND)=775.632 E(ANGL)=357.114 | | E(DIHE)=4092.281 E(IMPR)=79.238 E(VDW )=1868.769 E(ELEC)=-32680.312 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=70.805 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-25433.967 grad(E)=0.350 E(BOND)=775.734 E(ANGL)=357.207 | | E(DIHE)=4092.299 E(IMPR)=79.265 E(VDW )=1868.906 E(ELEC)=-32680.768 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=70.817 | | 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= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-25434.430 grad(E)=0.350 E(BOND)=775.538 E(ANGL)=357.207 | | E(DIHE)=4092.356 E(IMPR)=79.216 E(VDW )=1869.117 E(ELEC)=-32681.245 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=70.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-25434.441 grad(E)=0.407 E(BOND)=775.525 E(ANGL)=357.220 | | E(DIHE)=4092.367 E(IMPR)=79.240 E(VDW )=1869.156 E(ELEC)=-32681.330 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=70.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.055 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.215 E(NOE)= 2.311 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.780 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.280 E(NOE)= 3.910 ========== spectrum 1 restraint 1617 ========== set-i-atoms 82 ALA HB1 82 ALA HB2 82 ALA HB3 set-j-atoms 325 GLN HB1 325 GLN HB2 R= 3.741 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.231 E(NOE)= 2.670 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.058 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.218 E(NOE)= 2.368 ========== spectrum 1 restraint 2203 ========== set-i-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 set-j-atoms 349 MET HB2 R= 5.710 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.210 E(NOE)= 2.195 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.707 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.207 E(NOE)= 2.153 ========== spectrum 1 restraint 3263 ========== set-i-atoms 25 GLN HB1 25 GLN HB2 set-j-atoms 382 ALA HB1 382 ALA HB2 382 ALA HB3 R= 3.738 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.228 E(NOE)= 2.603 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 7 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 7 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 7.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.367 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.157 E(NOE)= 1.227 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.055 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.215 E(NOE)= 2.311 ========== spectrum 1 restraint 459 ========== set-i-atoms 33 GLU HA set-j-atoms 36 ARG HD1 R= 5.517 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.147 E(NOE)= 1.083 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.652 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.152 E(NOE)= 1.162 ========== spectrum 1 restraint 469 ========== set-i-atoms 36 ARG HG1 set-j-atoms 40 ARG HN R= 5.435 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.135 E(NOE)= 0.913 ========== spectrum 1 restraint 493 ========== set-i-atoms 41 PRO HB1 41 PRO HB2 set-j-atoms 346 LYS HB1 R= 3.673 NOE= 0.00 (- 0.00/+ 3.54) Delta= -0.133 E(NOE)= 0.880 ========== spectrum 1 restraint 506 ========== set-i-atoms 42 GLU HA set-j-atoms 42 GLU HG1 R= 4.192 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.122 E(NOE)= 0.740 ========== spectrum 1 restraint 556 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HB2 R= 5.687 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.187 E(NOE)= 1.743 ========== spectrum 1 restraint 651 ========== set-i-atoms 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 81 ALA HN R= 5.652 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.172 E(NOE)= 1.474 ========== spectrum 1 restraint 658 ========== set-i-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 set-j-atoms 71 GLN HN R= 5.613 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.638 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.138 E(NOE)= 0.956 ========== spectrum 1 restraint 962 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.024 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.124 E(NOE)= 0.765 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.166 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.780 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.280 E(NOE)= 3.910 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.340 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.120 E(NOE)= 0.714 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.339 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.109 E(NOE)= 0.599 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.662 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.162 E(NOE)= 1.312 ========== spectrum 1 restraint 1581 ========== set-i-atoms 17 HIS HE1 set-j-atoms 19 GLU HB2 R= 5.096 NOE= 0.00 (- 0.00/+ 4.99) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 1617 ========== set-i-atoms 82 ALA HB1 82 ALA HB2 82 ALA HB3 set-j-atoms 325 GLN HB1 325 GLN HB2 R= 3.741 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.231 E(NOE)= 2.670 ========== spectrum 1 restraint 1895 ========== set-i-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.012 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.058 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.218 E(NOE)= 2.368 ========== spectrum 1 restraint 2109 ========== set-i-atoms 333 GLU HA set-j-atoms 336 ARG HD1 R= 5.513 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.143 E(NOE)= 1.017 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.628 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.128 E(NOE)= 0.817 ========== spectrum 1 restraint 2118 ========== set-i-atoms 336 ARG HG1 set-j-atoms 340 ARG HN R= 5.433 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.133 E(NOE)= 0.880 ========== spectrum 1 restraint 2179 ========== set-i-atoms 346 LYS HB1 set-j-atoms 347 GLU HN R= 3.820 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.120 E(NOE)= 0.721 ========== spectrum 1 restraint 2203 ========== set-i-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 set-j-atoms 349 MET HB2 R= 5.710 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.210 E(NOE)= 2.195 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.619 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.119 E(NOE)= 0.712 ========== spectrum 1 restraint 2429 ========== set-i-atoms 377 SER HB2 set-j-atoms 378 PRO HD1 R= 4.800 NOE= 0.00 (- 0.00/+ 4.69) Delta= -0.110 E(NOE)= 0.610 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.166 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.106 E(NOE)= 0.560 ========== spectrum 1 restraint 2642 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 374 ARG HG1 374 ARG HG2 R= 4.651 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.141 E(NOE)= 0.988 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.375 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.165 E(NOE)= 1.365 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.707 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.207 E(NOE)= 2.153 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.355 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.135 E(NOE)= 0.912 ========== spectrum 1 restraint 2955 ========== set-i-atoms 326 GLU HB2 set-j-atoms 330 GLN HE21 R= 5.200 NOE= 0.00 (- 0.00/+ 5.06) Delta= -0.140 E(NOE)= 0.979 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.333 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.679 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.179 E(NOE)= 1.600 ========== 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= 3.738 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.228 E(NOE)= 2.603 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.095 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.145 E(NOE)= 1.047 ========== 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= 3.787 NOE= 0.00 (- 0.00/+ 3.68) Delta= -0.107 E(NOE)= 0.569 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 39 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 39 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 39.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.186749E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.397 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.396835 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 30 CD | 30 NE2 ) 1.275 1.328 -0.053 0.706 250.000 ( 39 CG | 39 CD1 ) 1.458 1.521 -0.063 0.993 250.000 ( 318 C | 319 N ) 1.277 1.329 -0.052 0.681 250.000 ( 339 CG | 339 CD1 ) 1.460 1.521 -0.061 0.937 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.176857E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 HH11| 10 NH1 | 10 HH12) 113.916 120.002 -6.086 0.564 50.000 ( 11 HN | 11 N | 11 CA ) 113.882 119.237 -5.355 0.437 50.000 ( 11 CB | 11 CG | 11 HG ) 100.415 109.249 -8.834 1.189 50.000 ( 14 HH11| 14 NH1 | 14 HH12) 113.896 120.002 -6.106 0.568 50.000 ( 14 CZ | 14 NH2 | 14 HH22) 125.256 119.999 5.257 0.421 50.000 ( 25 CA | 25 CB | 25 HB1 ) 104.170 109.283 -5.113 0.398 50.000 ( 30 HA | 30 CA | 30 C ) 114.258 108.991 5.266 0.422 50.000 ( 33 N | 33 CA | 33 HA ) 113.809 108.051 5.758 0.505 50.000 ( 36 HN | 36 N | 36 CA ) 114.133 119.237 -5.104 0.397 50.000 ( 36 HH11| 36 NH1 | 36 HH12) 114.908 120.002 -5.094 0.395 50.000 ( 39 CG | 39 CD1 | 39 HD13) 104.042 109.473 -5.430 0.449 50.000 ( 40 CZ | 40 NH2 | 40 HH22) 125.067 119.999 5.068 0.391 50.000 ( 40 HH21| 40 NH2 | 40 HH22) 112.824 120.002 -7.177 0.785 50.000 ( 44 HH21| 44 NH2 | 44 HH22) 114.794 120.002 -5.207 0.413 50.000 ( 49 CG | 49 SD | 49 CE ) 95.212 100.899 -5.687 2.463 250.000 ( 74 HH21| 74 NH2 | 74 HH22) 114.990 120.002 -5.012 0.383 50.000 ( 84 N | 84 CA | 84 HA ) 100.588 108.051 -7.462 0.848 50.000 ( 84 N | 84 CA | 84 CB ) 116.457 110.476 5.981 2.724 250.000 ( 310 CZ | 310 NH1 | 310 HH12) 125.719 119.999 5.719 0.498 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 112.331 120.002 -7.670 0.896 50.000 ( 311 HN | 311 N | 311 CA ) 112.745 119.237 -6.491 0.642 50.000 ( 311 CB | 311 CG | 311 HG ) 100.402 109.249 -8.847 1.192 50.000 ( 314 CD | 314 NE | 314 HE ) 113.078 118.099 -5.021 0.384 50.000 ( 325 CA | 325 CB | 325 HB1 ) 103.972 109.283 -5.311 0.430 50.000 ( 330 HA | 330 CA | 330 C ) 114.091 108.991 5.099 0.396 50.000 ( 339 CG | 339 CD1 | 339 HD13) 104.157 109.473 -5.316 0.430 50.000 ( 346 CE | 346 NZ | 346 HZ2 ) 114.916 109.469 5.447 0.452 50.000 ( 349 CG | 349 SD | 349 CE ) 95.309 100.899 -5.589 2.379 250.000 ( 374 HH11| 374 NH1 | 374 HH12) 114.457 120.002 -5.544 0.468 50.000 ( 384 N | 384 CA | 384 HA ) 99.435 108.051 -8.615 1.130 50.000 ( 384 N | 384 CA | 384 CB ) 117.194 110.476 6.718 3.437 250.000 ( 390 N | 390 CA | 390 HA ) 102.791 108.051 -5.260 0.421 50.000 ( 390 HA | 390 CA | 390 C ) 103.557 108.991 -5.434 0.450 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 33 RMS deviation= 1.145 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.14462 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 33.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 53 CA | 53 C | 54 N | 54 CA ) 174.144 180.000 5.856 1.045 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.347 180.000 5.653 0.973 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -173.212 180.000 -6.788 1.404 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) 174.801 180.000 5.199 0.823 100.000 0 ( 313 CA | 313 C | 314 N | 314 CA ) -173.356 180.000 -6.644 1.345 100.000 0 ( 316 CA | 316 C | 317 N | 317 CA ) 174.593 180.000 5.407 0.891 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 174.268 180.000 5.732 1.001 100.000 0 ( 339 CA | 339 C | 340 N | 340 CA ) 174.926 180.000 5.074 0.784 100.000 0 ( 345 CA | 345 C | 346 N | 346 CA ) 174.683 180.000 5.317 0.861 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 174.666 180.000 5.334 0.867 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 174.075 180.000 5.925 1.070 100.000 0 ( 362 CA | 362 C | 363 N | 363 CA ) 174.900 180.000 5.100 0.792 100.000 0 ( 370 CA | 370 C | 371 N | 371 CA ) -172.563 180.000 -7.437 1.685 100.000 0 ( 373 CA | 373 C | 374 N | 374 CA ) -172.128 180.000 -7.872 1.888 100.000 0 ( 388 CA | 388 C | 389 N | 389 CA ) -173.505 180.000 -6.495 1.285 100.000 0 ( 390 CA | 390 C | 391 N | 391 CA ) 170.244 180.000 9.756 2.900 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.075 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.07482 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($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 7246 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7246 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 354154 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6790.212 grad(E)=3.002 E(BOND)=73.604 E(ANGL)=301.480 | | E(DIHE)=818.473 E(IMPR)=79.240 E(VDW )=-822.959 E(ELEC)=-7313.432 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=70.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7246 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_3.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= 7246 current= 0 HEAP: maximum use= 2925263 current use= 822672 X-PLOR: total CPU time= 1504.7300 s X-PLOR: entry time at 16:20:43 21-Dec-05 X-PLOR: exit time at 16:45:49 21-Dec-05