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 16:32:34 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_17.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_17.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_17.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_17.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_17." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5095.48 COOR>REMARK E-NOE_restraints: 151.589 COOR>REMARK E-CDIH_restraints: 6.39504 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.731654E-02 COOR>REMARK RMS-CDIH_restraints: 0.630561 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 66 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:21:58 created by user: COOR>ATOM 1 HA1 GLY 1 4.955 -3.514 3.353 1.00 37.24 COOR>ATOM 2 HA2 GLY 1 4.613 -2.476 1.976 1.00 37.24 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 19:28:13 $ X-PLOR>!$RCSfile: waterrefine17.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.739000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 3.366000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.615000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.940000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.349000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.433000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2968(MAXA= 36000) NBOND= 2989(MAXB= 36000) NTHETA= 5394(MAXT= 36000) NGRP= 199(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3421(MAXB= 36000) NTHETA= 5610(MAXT= 36000) NGRP= 415(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3103(MAXA= 36000) NBOND= 3079(MAXB= 36000) NTHETA= 5439(MAXT= 36000) NGRP= 244(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3751(MAXA= 36000) NBOND= 3511(MAXB= 36000) NTHETA= 5655(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3175(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 5463(MAXT= 36000) NGRP= 268(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3823(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 5679(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3259(MAXA= 36000) NBOND= 3183(MAXB= 36000) NTHETA= 5491(MAXT= 36000) NGRP= 296(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3907(MAXA= 36000) NBOND= 3615(MAXB= 36000) NTHETA= 5707(MAXT= 36000) NGRP= 512(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 5552(MAXT= 36000) NGRP= 357(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4090(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 5768(MAXT= 36000) NGRP= 573(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3631(MAXA= 36000) NBOND= 3431(MAXB= 36000) NTHETA= 5615(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4279(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 5831(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 5636(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4342(MAXA= 36000) NBOND= 3905(MAXB= 36000) NTHETA= 5852(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 5636(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4342(MAXA= 36000) NBOND= 3905(MAXB= 36000) NTHETA= 5852(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3712(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 5642(MAXT= 36000) NGRP= 447(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4360(MAXA= 36000) NBOND= 3917(MAXB= 36000) NTHETA= 5858(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4375(MAXA= 36000) NBOND= 3927(MAXB= 36000) NTHETA= 5863(MAXT= 36000) NGRP= 668(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4375(MAXA= 36000) NBOND= 3927(MAXB= 36000) NTHETA= 5863(MAXT= 36000) NGRP= 668(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4375(MAXA= 36000) NBOND= 3927(MAXB= 36000) NTHETA= 5863(MAXT= 36000) NGRP= 668(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3754(MAXA= 36000) NBOND= 3513(MAXB= 36000) NTHETA= 5656(MAXT= 36000) NGRP= 461(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4402(MAXA= 36000) NBOND= 3945(MAXB= 36000) NTHETA= 5872(MAXT= 36000) NGRP= 677(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3841(MAXA= 36000) NBOND= 3571(MAXB= 36000) NTHETA= 5685(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4489(MAXA= 36000) NBOND= 4003(MAXB= 36000) NTHETA= 5901(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3841(MAXA= 36000) NBOND= 3571(MAXB= 36000) NTHETA= 5685(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4489(MAXA= 36000) NBOND= 4003(MAXB= 36000) NTHETA= 5901(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3862(MAXA= 36000) NBOND= 3585(MAXB= 36000) NTHETA= 5692(MAXT= 36000) NGRP= 497(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4510(MAXA= 36000) NBOND= 4017(MAXB= 36000) NTHETA= 5908(MAXT= 36000) NGRP= 713(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4096(MAXA= 36000) NBOND= 3741(MAXB= 36000) NTHETA= 5770(MAXT= 36000) NGRP= 575(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4744(MAXA= 36000) NBOND= 4173(MAXB= 36000) NTHETA= 5986(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4240(MAXA= 36000) NBOND= 3837(MAXB= 36000) NTHETA= 5818(MAXT= 36000) NGRP= 623(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4888(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 6034(MAXT= 36000) NGRP= 839(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4360(MAXA= 36000) NBOND= 3917(MAXB= 36000) NTHETA= 5858(MAXT= 36000) NGRP= 663(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5008(MAXA= 36000) NBOND= 4349(MAXB= 36000) NTHETA= 6074(MAXT= 36000) NGRP= 879(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4570(MAXA= 36000) NBOND= 4057(MAXB= 36000) NTHETA= 5928(MAXT= 36000) NGRP= 733(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5218(MAXA= 36000) NBOND= 4489(MAXB= 36000) NTHETA= 6144(MAXT= 36000) NGRP= 949(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4618(MAXA= 36000) NBOND= 4089(MAXB= 36000) NTHETA= 5944(MAXT= 36000) NGRP= 749(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5266(MAXA= 36000) NBOND= 4521(MAXB= 36000) NTHETA= 6160(MAXT= 36000) NGRP= 965(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5281(MAXA= 36000) NBOND= 4531(MAXB= 36000) NTHETA= 6165(MAXT= 36000) NGRP= 970(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4783(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 5999(MAXT= 36000) NGRP= 804(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5431(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 6215(MAXT= 36000) NGRP= 1020(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4834(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 6016(MAXT= 36000) NGRP= 821(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5482(MAXA= 36000) NBOND= 4665(MAXB= 36000) NTHETA= 6232(MAXT= 36000) NGRP= 1037(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4996(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 6070(MAXT= 36000) NGRP= 875(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5644(MAXA= 36000) NBOND= 4773(MAXB= 36000) NTHETA= 6286(MAXT= 36000) NGRP= 1091(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4457(MAXB= 36000) NTHETA= 6128(MAXT= 36000) NGRP= 933(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4889(MAXB= 36000) NTHETA= 6344(MAXT= 36000) NGRP= 1149(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5191(MAXA= 36000) NBOND= 4471(MAXB= 36000) NTHETA= 6135(MAXT= 36000) NGRP= 940(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5839(MAXA= 36000) NBOND= 4903(MAXB= 36000) NTHETA= 6351(MAXT= 36000) NGRP= 1156(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5191(MAXA= 36000) NBOND= 4471(MAXB= 36000) NTHETA= 6135(MAXT= 36000) NGRP= 940(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5839(MAXA= 36000) NBOND= 4903(MAXB= 36000) NTHETA= 6351(MAXT= 36000) NGRP= 1156(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5239(MAXA= 36000) NBOND= 4503(MAXB= 36000) NTHETA= 6151(MAXT= 36000) NGRP= 956(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5482(MAXA= 36000) NBOND= 4665(MAXB= 36000) NTHETA= 6232(MAXT= 36000) NGRP= 1037(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6130(MAXA= 36000) NBOND= 5097(MAXB= 36000) NTHETA= 6448(MAXT= 36000) NGRP= 1253(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5494(MAXA= 36000) NBOND= 4673(MAXB= 36000) NTHETA= 6236(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6142(MAXA= 36000) NBOND= 5105(MAXB= 36000) NTHETA= 6452(MAXT= 36000) NGRP= 1257(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5497(MAXA= 36000) NBOND= 4675(MAXB= 36000) NTHETA= 6237(MAXT= 36000) NGRP= 1042(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6145(MAXA= 36000) NBOND= 5107(MAXB= 36000) NTHETA= 6453(MAXT= 36000) NGRP= 1258(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5707(MAXA= 36000) NBOND= 4815(MAXB= 36000) NTHETA= 6307(MAXT= 36000) NGRP= 1112(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6355(MAXA= 36000) NBOND= 5247(MAXB= 36000) NTHETA= 6523(MAXT= 36000) NGRP= 1328(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5782(MAXA= 36000) NBOND= 4865(MAXB= 36000) NTHETA= 6332(MAXT= 36000) NGRP= 1137(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6430(MAXA= 36000) NBOND= 5297(MAXB= 36000) NTHETA= 6548(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5926(MAXA= 36000) NBOND= 4961(MAXB= 36000) NTHETA= 6380(MAXT= 36000) NGRP= 1185(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6574(MAXA= 36000) NBOND= 5393(MAXB= 36000) NTHETA= 6596(MAXT= 36000) NGRP= 1401(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6028(MAXA= 36000) NBOND= 5029(MAXB= 36000) NTHETA= 6414(MAXT= 36000) NGRP= 1219(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6676(MAXA= 36000) NBOND= 5461(MAXB= 36000) NTHETA= 6630(MAXT= 36000) NGRP= 1435(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6253(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 6489(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6901(MAXA= 36000) NBOND= 5611(MAXB= 36000) NTHETA= 6705(MAXT= 36000) NGRP= 1510(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6343(MAXA= 36000) NBOND= 5239(MAXB= 36000) NTHETA= 6519(MAXT= 36000) NGRP= 1324(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6991(MAXA= 36000) NBOND= 5671(MAXB= 36000) NTHETA= 6735(MAXT= 36000) NGRP= 1540(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6499(MAXA= 36000) NBOND= 5343(MAXB= 36000) NTHETA= 6571(MAXT= 36000) NGRP= 1376(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7147(MAXA= 36000) NBOND= 5775(MAXB= 36000) NTHETA= 6787(MAXT= 36000) NGRP= 1592(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6502(MAXA= 36000) NBOND= 5345(MAXB= 36000) NTHETA= 6572(MAXT= 36000) NGRP= 1377(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7150(MAXA= 36000) NBOND= 5777(MAXB= 36000) NTHETA= 6788(MAXT= 36000) NGRP= 1593(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6637(MAXA= 36000) NBOND= 5435(MAXB= 36000) NTHETA= 6617(MAXT= 36000) NGRP= 1422(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7285(MAXA= 36000) NBOND= 5867(MAXB= 36000) NTHETA= 6833(MAXT= 36000) NGRP= 1638(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6859(MAXA= 36000) NBOND= 5583(MAXB= 36000) NTHETA= 6691(MAXT= 36000) NGRP= 1496(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7507(MAXA= 36000) NBOND= 6015(MAXB= 36000) NTHETA= 6907(MAXT= 36000) NGRP= 1712(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6889(MAXA= 36000) NBOND= 5603(MAXB= 36000) NTHETA= 6701(MAXT= 36000) NGRP= 1506(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7537(MAXA= 36000) NBOND= 6035(MAXB= 36000) NTHETA= 6917(MAXT= 36000) NGRP= 1722(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6889(MAXA= 36000) NBOND= 5603(MAXB= 36000) NTHETA= 6701(MAXT= 36000) NGRP= 1506(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7537(MAXA= 36000) NBOND= 6035(MAXB= 36000) NTHETA= 6917(MAXT= 36000) NGRP= 1722(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6889(MAXA= 36000) NBOND= 5603(MAXB= 36000) NTHETA= 6701(MAXT= 36000) NGRP= 1506(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7537(MAXA= 36000) NBOND= 6035(MAXB= 36000) NTHETA= 6917(MAXT= 36000) NGRP= 1722(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6937(MAXA= 36000) NBOND= 5635(MAXB= 36000) NTHETA= 6717(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7585(MAXA= 36000) NBOND= 6067(MAXB= 36000) NTHETA= 6933(MAXT= 36000) NGRP= 1738(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6937(MAXA= 36000) NBOND= 5635(MAXB= 36000) NTHETA= 6717(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7585(MAXA= 36000) NBOND= 6067(MAXB= 36000) NTHETA= 6933(MAXT= 36000) NGRP= 1738(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6937(MAXA= 36000) NBOND= 5635(MAXB= 36000) NTHETA= 6717(MAXT= 36000) NGRP= 1522(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7585(MAXA= 36000) NBOND= 6067(MAXB= 36000) NTHETA= 6933(MAXT= 36000) NGRP= 1738(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6940(MAXA= 36000) NBOND= 5637(MAXB= 36000) NTHETA= 6718(MAXT= 36000) NGRP= 1523(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7588(MAXA= 36000) NBOND= 6069(MAXB= 36000) NTHETA= 6934(MAXT= 36000) NGRP= 1739(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7102(MAXA= 36000) NBOND= 5745(MAXB= 36000) NTHETA= 6772(MAXT= 36000) NGRP= 1577(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7750(MAXA= 36000) NBOND= 6177(MAXB= 36000) NTHETA= 6988(MAXT= 36000) NGRP= 1793(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7108(MAXA= 36000) NBOND= 5749(MAXB= 36000) NTHETA= 6774(MAXT= 36000) NGRP= 1579(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7756(MAXA= 36000) NBOND= 6181(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7108(MAXA= 36000) NBOND= 5749(MAXB= 36000) NTHETA= 6774(MAXT= 36000) NGRP= 1579(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7756(MAXA= 36000) NBOND= 6181(MAXB= 36000) NTHETA= 6990(MAXT= 36000) NGRP= 1795(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7126(MAXA= 36000) NBOND= 5761(MAXB= 36000) NTHETA= 6780(MAXT= 36000) NGRP= 1585(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7774(MAXA= 36000) NBOND= 6193(MAXB= 36000) NTHETA= 6996(MAXT= 36000) NGRP= 1801(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7222(MAXA= 36000) NBOND= 5825(MAXB= 36000) NTHETA= 6812(MAXT= 36000) NGRP= 1617(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7870(MAXA= 36000) NBOND= 6257(MAXB= 36000) NTHETA= 7028(MAXT= 36000) NGRP= 1833(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7222(MAXA= 36000) NBOND= 5825(MAXB= 36000) NTHETA= 6812(MAXT= 36000) NGRP= 1617(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7870(MAXA= 36000) NBOND= 6257(MAXB= 36000) NTHETA= 7028(MAXT= 36000) NGRP= 1833(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7222(MAXA= 36000) NBOND= 5825(MAXB= 36000) NTHETA= 6812(MAXT= 36000) NGRP= 1617(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7870(MAXA= 36000) NBOND= 6257(MAXB= 36000) NTHETA= 7028(MAXT= 36000) NGRP= 1833(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7222(MAXA= 36000) NBOND= 5825(MAXB= 36000) NTHETA= 6812(MAXT= 36000) NGRP= 1617(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7870(MAXA= 36000) NBOND= 6257(MAXB= 36000) NTHETA= 7028(MAXT= 36000) NGRP= 1833(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7957(MAXA= 36000) NBOND= 6315(MAXB= 36000) NTHETA= 7057(MAXT= 36000) NGRP= 1862(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) VECTOR: minimum of selected elements = 2942.000000 SCRATC-warning: STORe selections erased. 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) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2941 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 3 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 6 atoms have been selected out of 7309 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 7309 SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7309 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 7309 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7309 %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 7309 %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 7309 %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 7309 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 7309 %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 7309 %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 7309 %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 7309 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7309 %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 7309 %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 7309 %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 7309 %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 7309 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7309 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7309 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7309 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4368 atoms have been selected out of 7309 SELRPN: 4368 atoms have been selected out of 7309 SELRPN: 4368 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7309 SELRPN: 2941 atoms have been selected out of 7309 SELRPN: 2941 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 13104 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20833 exclusions, 7575 interactions(1-4) and 13258 GB exclusions NBONDS: found 774374 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14941.346 grad(E)=10.057 E(BOND)=3.099 E(ANGL)=6.686 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=896.248 E(ELEC)=-17170.020 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15032.167 grad(E)=8.734 E(BOND)=6.721 E(ANGL)=12.123 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=888.184 E(ELEC)=-17261.837 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15215.038 grad(E)=7.678 E(BOND)=114.272 E(ANGL)=168.369 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=853.817 E(ELEC)=-17674.138 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15411.775 grad(E)=6.180 E(BOND)=261.402 E(ANGL)=76.965 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=827.114 E(ELEC)=-17899.899 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15499.575 grad(E)=6.606 E(BOND)=543.025 E(ANGL)=18.427 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=797.257 E(ELEC)=-18180.926 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15769.579 grad(E)=6.059 E(BOND)=592.106 E(ANGL)=21.429 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=801.310 E(ELEC)=-18507.066 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-15943.723 grad(E)=8.265 E(BOND)=947.520 E(ANGL)=45.263 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=826.053 E(ELEC)=-19085.201 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16392.912 grad(E)=11.139 E(BOND)=787.917 E(ANGL)=112.271 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=877.484 E(ELEC)=-19493.225 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16392.912 grad(E)=11.133 E(BOND)=787.916 E(ANGL)=112.057 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=877.424 E(ELEC)=-19492.950 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16883.883 grad(E)=8.982 E(BOND)=749.315 E(ANGL)=101.027 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=932.656 E(ELEC)=-19989.523 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16883.995 grad(E)=8.893 E(BOND)=747.439 E(ANGL)=96.964 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=931.315 E(ELEC)=-19982.355 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17069.228 grad(E)=7.407 E(BOND)=450.579 E(ANGL)=75.146 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=913.775 E(ELEC)=-19831.371 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17083.105 grad(E)=6.147 E(BOND)=495.423 E(ANGL)=45.202 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=916.757 E(ELEC)=-19863.130 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17165.353 grad(E)=5.431 E(BOND)=392.787 E(ANGL)=23.350 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=913.808 E(ELEC)=-19817.940 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17191.146 grad(E)=6.095 E(BOND)=321.749 E(ANGL)=27.642 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=911.611 E(ELEC)=-19774.790 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17265.283 grad(E)=6.727 E(BOND)=238.702 E(ANGL)=137.165 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=897.644 E(ELEC)=-19861.436 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17272.381 grad(E)=5.916 E(BOND)=253.049 E(ANGL)=93.300 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=900.365 E(ELEC)=-19841.736 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17383.052 grad(E)=5.730 E(BOND)=207.449 E(ANGL)=93.807 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=896.303 E(ELEC)=-19903.253 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774735 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-17500.147 grad(E)=7.357 E(BOND)=222.708 E(ANGL)=111.916 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=900.034 E(ELEC)=-20057.446 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-17683.019 grad(E)=8.828 E(BOND)=429.921 E(ANGL)=79.659 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=885.660 E(ELEC)=-20400.902 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-17690.158 grad(E)=8.056 E(BOND)=382.483 E(ANGL)=64.590 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=885.426 E(ELEC)=-20345.299 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-17868.660 grad(E)=5.703 E(BOND)=590.346 E(ANGL)=26.898 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=854.496 E(ELEC)=-20663.041 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-17869.462 grad(E)=5.570 E(BOND)=571.193 E(ANGL)=23.836 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=856.007 E(ELEC)=-20643.140 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-17922.218 grad(E)=5.195 E(BOND)=543.361 E(ANGL)=31.200 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=851.411 E(ELEC)=-20670.832 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17932.305 grad(E)=5.638 E(BOND)=539.305 E(ANGL)=46.511 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=848.608 E(ELEC)=-20689.371 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-18008.435 grad(E)=5.557 E(BOND)=382.681 E(ANGL)=31.783 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=850.402 E(ELEC)=-20595.944 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-18011.968 grad(E)=5.969 E(BOND)=350.243 E(ANGL)=35.051 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=851.276 E(ELEC)=-20571.180 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-18129.029 grad(E)=5.389 E(BOND)=304.436 E(ANGL)=50.517 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=883.091 E(ELEC)=-20689.715 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-18151.582 grad(E)=6.131 E(BOND)=306.551 E(ANGL)=83.955 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=913.874 E(ELEC)=-20778.604 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-18193.210 grad(E)=8.531 E(BOND)=280.798 E(ANGL)=106.579 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=956.445 E(ELEC)=-20859.674 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-18227.854 grad(E)=5.956 E(BOND)=280.482 E(ANGL)=57.098 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=935.840 E(ELEC)=-20823.916 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-18342.162 grad(E)=5.461 E(BOND)=290.447 E(ANGL)=34.937 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=946.701 E(ELEC)=-20936.890 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775167 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-18417.288 grad(E)=6.711 E(BOND)=399.708 E(ANGL)=38.045 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=976.924 E(ELEC)=-21154.606 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-18261.268 grad(E)=12.738 E(BOND)=833.365 E(ANGL)=389.223 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=1079.120 E(ELEC)=-21885.618 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 35 ------ stepsize= 0.0004 ----------------------- | Etotal =-18495.373 grad(E)=6.314 E(BOND)=526.935 E(ANGL)=82.829 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=1010.261 E(ELEC)=-21438.041 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-18589.582 grad(E)=5.579 E(BOND)=489.136 E(ANGL)=54.412 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=1030.657 E(ELEC)=-21486.429 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18604.391 grad(E)=6.295 E(BOND)=481.225 E(ANGL)=62.047 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=1043.598 E(ELEC)=-21513.903 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-18684.328 grad(E)=6.063 E(BOND)=513.689 E(ANGL)=52.325 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=1104.532 E(ELEC)=-21677.516 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-18693.760 grad(E)=5.393 E(BOND)=492.154 E(ANGL)=41.408 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=1088.717 E(ELEC)=-21638.681 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-18738.827 grad(E)=5.178 E(BOND)=472.449 E(ANGL)=41.734 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=1106.747 E(ELEC)=-21682.398 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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 | ------------------------------------------------------------------------------- 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 7309 X-PLOR> vector do (refx=x) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refy=y) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refz=z) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2933 atoms have been selected out of 7309 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7309 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7309 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7309 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7309 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7309 SELRPN: 0 atoms have been selected out of 7309 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21927 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20833 exclusions, 7575 interactions(1-4) and 13258 GB exclusions NBONDS: found 775389 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 =-18738.827 grad(E)=5.178 E(BOND)=472.449 E(ANGL)=41.734 | | E(DIHE)=1164.640 E(IMPR)=0.018 E(VDW )=1106.747 E(ELEC)=-21682.398 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=151.589 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18748.616 grad(E)=4.964 E(BOND)=469.286 E(ANGL)=40.878 | | E(DIHE)=1164.286 E(IMPR)=0.019 E(VDW )=1103.129 E(ELEC)=-21682.962 | | E(HARM)=0.001 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=150.733 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-18817.698 grad(E)=3.654 E(BOND)=454.633 E(ANGL)=36.861 | | E(DIHE)=1161.107 E(IMPR)=0.093 E(VDW )=1071.083 E(ELEC)=-21688.020 | | E(HARM)=0.123 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=143.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18857.325 grad(E)=4.975 E(BOND)=479.910 E(ANGL)=43.510 | | E(DIHE)=1156.306 E(IMPR)=0.448 E(VDW )=1024.108 E(ELEC)=-21695.660 | | E(HARM)=0.690 E(CDIH)=1.262 E(NCS )=0.000 E(NOE )=132.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-19035.322 grad(E)=3.730 E(BOND)=424.857 E(ANGL)=66.125 | | E(DIHE)=1147.912 E(IMPR)=3.120 E(VDW )=942.331 E(ELEC)=-21730.305 | | E(HARM)=2.778 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=106.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-19151.602 grad(E)=5.959 E(BOND)=429.073 E(ANGL)=148.872 | | E(DIHE)=1135.155 E(IMPR)=13.445 E(VDW )=821.258 E(ELEC)=-21787.159 | | E(HARM)=10.877 E(CDIH)=6.157 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= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-19225.128 grad(E)=9.507 E(BOND)=455.919 E(ANGL)=333.924 | | E(DIHE)=1120.789 E(IMPR)=49.822 E(VDW )=676.371 E(ELEC)=-21954.240 | | E(HARM)=38.117 E(CDIH)=19.760 E(NCS )=0.000 E(NOE )=34.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-19321.519 grad(E)=4.882 E(BOND)=355.491 E(ANGL)=236.128 | | E(DIHE)=1125.930 E(IMPR)=31.513 E(VDW )=731.949 E(ELEC)=-21883.882 | | E(HARM)=24.026 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=47.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-19450.842 grad(E)=3.625 E(BOND)=342.183 E(ANGL)=249.041 | | E(DIHE)=1118.866 E(IMPR)=43.712 E(VDW )=691.668 E(ELEC)=-21977.245 | | E(HARM)=35.074 E(CDIH)=8.371 E(NCS )=0.000 E(NOE )=37.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-19454.883 grad(E)=4.170 E(BOND)=356.371 E(ANGL)=255.356 | | E(DIHE)=1117.506 E(IMPR)=46.559 E(VDW )=683.959 E(ELEC)=-21996.827 | | E(HARM)=37.810 E(CDIH)=8.616 E(NCS )=0.000 E(NOE )=35.766 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-19545.688 grad(E)=3.786 E(BOND)=443.470 E(ANGL)=261.561 | | E(DIHE)=1112.609 E(IMPR)=51.550 E(VDW )=663.044 E(ELEC)=-22160.670 | | E(HARM)=47.703 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=31.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19545.852 grad(E)=3.643 E(BOND)=436.780 E(ANGL)=260.898 | | E(DIHE)=1112.796 E(IMPR)=51.330 E(VDW )=663.831 E(ELEC)=-22153.998 | | E(HARM)=47.250 E(CDIH)=3.339 E(NCS )=0.000 E(NOE )=31.922 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19624.671 grad(E)=3.037 E(BOND)=508.746 E(ANGL)=225.819 | | E(DIHE)=1111.530 E(IMPR)=49.556 E(VDW )=650.366 E(ELEC)=-22258.396 | | E(HARM)=53.910 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=31.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19626.621 grad(E)=3.468 E(BOND)=531.586 E(ANGL)=221.278 | | E(DIHE)=1111.410 E(IMPR)=49.335 E(VDW )=648.099 E(ELEC)=-22277.564 | | E(HARM)=55.315 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=32.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-19697.946 grad(E)=3.469 E(BOND)=546.853 E(ANGL)=187.256 | | E(DIHE)=1111.053 E(IMPR)=44.591 E(VDW )=640.739 E(ELEC)=-22327.989 | | E(HARM)=63.709 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=34.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-19698.012 grad(E)=3.373 E(BOND)=544.835 E(ANGL)=187.810 | | E(DIHE)=1111.047 E(IMPR)=44.700 E(VDW )=640.918 E(ELEC)=-22326.502 | | E(HARM)=63.424 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=34.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-19770.491 grad(E)=3.253 E(BOND)=495.329 E(ANGL)=185.359 | | E(DIHE)=1111.920 E(IMPR)=40.911 E(VDW )=639.840 E(ELEC)=-22355.681 | | E(HARM)=73.200 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=36.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-19770.717 grad(E)=3.427 E(BOND)=495.110 E(ANGL)=186.164 | | E(DIHE)=1111.995 E(IMPR)=40.761 E(VDW )=639.857 E(ELEC)=-22357.399 | | E(HARM)=73.861 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=36.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19836.982 grad(E)=3.101 E(BOND)=399.543 E(ANGL)=183.156 | | E(DIHE)=1112.439 E(IMPR)=39.438 E(VDW )=638.290 E(ELEC)=-22338.763 | | E(HARM)=87.163 E(CDIH)=2.305 E(NCS )=0.000 E(NOE )=39.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-19837.493 grad(E)=2.853 E(BOND)=402.832 E(ANGL)=182.444 | | E(DIHE)=1112.391 E(IMPR)=39.452 E(VDW )=638.285 E(ELEC)=-22340.271 | | E(HARM)=85.974 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=39.204 | | 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 775284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-19885.331 grad(E)=2.945 E(BOND)=358.426 E(ANGL)=174.030 | | E(DIHE)=1109.736 E(IMPR)=39.940 E(VDW )=637.211 E(ELEC)=-22342.308 | | E(HARM)=96.290 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=38.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19885.525 grad(E)=3.125 E(BOND)=357.881 E(ANGL)=173.850 | | E(DIHE)=1109.562 E(IMPR)=39.998 E(VDW )=637.195 E(ELEC)=-22342.442 | | E(HARM)=97.046 E(CDIH)=2.435 E(NCS )=0.000 E(NOE )=38.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-19952.081 grad(E)=2.648 E(BOND)=352.539 E(ANGL)=175.016 | | E(DIHE)=1106.019 E(IMPR)=41.786 E(VDW )=637.919 E(ELEC)=-22415.996 | | E(HARM)=110.281 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=37.618 | | 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= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-19963.509 grad(E)=3.686 E(BOND)=368.295 E(ANGL)=182.466 | | E(DIHE)=1104.061 E(IMPR)=43.230 E(VDW )=639.333 E(ELEC)=-22461.929 | | E(HARM)=119.552 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=37.054 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20038.699 grad(E)=3.508 E(BOND)=410.057 E(ANGL)=186.614 | | E(DIHE)=1099.540 E(IMPR)=47.575 E(VDW )=644.757 E(ELEC)=-22614.765 | | E(HARM)=146.432 E(CDIH)=6.011 E(NCS )=0.000 E(NOE )=35.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20038.811 grad(E)=3.391 E(BOND)=406.496 E(ANGL)=185.870 | | E(DIHE)=1099.674 E(IMPR)=47.389 E(VDW )=644.465 E(ELEC)=-22609.075 | | E(HARM)=145.335 E(CDIH)=5.907 E(NCS )=0.000 E(NOE )=35.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-20094.926 grad(E)=3.306 E(BOND)=458.396 E(ANGL)=181.688 | | E(DIHE)=1095.628 E(IMPR)=50.009 E(VDW )=649.932 E(ELEC)=-22735.127 | | E(HARM)=167.635 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=33.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20095.174 grad(E)=3.127 E(BOND)=452.374 E(ANGL)=181.312 | | E(DIHE)=1095.862 E(IMPR)=49.826 E(VDW )=649.507 E(ELEC)=-22727.267 | | E(HARM)=166.151 E(CDIH)=3.659 E(NCS )=0.000 E(NOE )=33.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20145.138 grad(E)=2.709 E(BOND)=497.485 E(ANGL)=184.167 | | E(DIHE)=1093.577 E(IMPR)=50.970 E(VDW )=657.681 E(ELEC)=-22845.932 | | E(HARM)=182.495 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=32.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-20145.544 grad(E)=2.900 E(BOND)=505.338 E(ANGL)=185.073 | | E(DIHE)=1093.363 E(IMPR)=51.112 E(VDW )=658.563 E(ELEC)=-22857.585 | | E(HARM)=184.205 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=32.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-20192.021 grad(E)=3.225 E(BOND)=510.769 E(ANGL)=191.852 | | E(DIHE)=1090.044 E(IMPR)=53.480 E(VDW )=652.430 E(ELEC)=-22923.133 | | E(HARM)=200.967 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=29.843 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20192.280 grad(E)=2.993 E(BOND)=507.775 E(ANGL)=190.757 | | E(DIHE)=1090.265 E(IMPR)=53.291 E(VDW )=652.807 E(ELEC)=-22918.598 | | E(HARM)=199.746 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=30.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20255.728 grad(E)=2.302 E(BOND)=463.573 E(ANGL)=197.050 | | E(DIHE)=1087.030 E(IMPR)=57.011 E(VDW )=649.011 E(ELEC)=-22959.798 | | E(HARM)=220.254 E(CDIH)=2.540 E(NCS )=0.000 E(NOE )=27.601 | | 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= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-20265.082 grad(E)=3.201 E(BOND)=455.726 E(ANGL)=206.637 | | E(DIHE)=1085.420 E(IMPR)=59.546 E(VDW )=647.586 E(ELEC)=-22982.798 | | E(HARM)=232.673 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=26.534 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20326.010 grad(E)=3.336 E(BOND)=405.690 E(ANGL)=259.358 | | E(DIHE)=1080.342 E(IMPR)=68.545 E(VDW )=633.598 E(ELEC)=-23074.279 | | E(HARM)=272.650 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=24.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20327.769 grad(E)=2.814 E(BOND)=405.816 E(ANGL)=249.495 | | E(DIHE)=1081.013 E(IMPR)=67.095 E(VDW )=635.317 E(ELEC)=-23061.156 | | E(HARM)=266.540 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=24.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-20372.246 grad(E)=2.827 E(BOND)=389.370 E(ANGL)=271.332 | | E(DIHE)=1077.655 E(IMPR)=73.460 E(VDW )=628.090 E(ELEC)=-23136.486 | | E(HARM)=297.896 E(CDIH)=1.925 E(NCS )=0.000 E(NOE )=24.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20372.537 grad(E)=2.608 E(BOND)=387.979 E(ANGL)=269.035 | | E(DIHE)=1077.898 E(IMPR)=72.951 E(VDW )=628.545 E(ELEC)=-23130.854 | | E(HARM)=295.443 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=24.515 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20419.833 grad(E)=2.201 E(BOND)=413.320 E(ANGL)=279.373 | | E(DIHE)=1075.003 E(IMPR)=77.068 E(VDW )=627.120 E(ELEC)=-23243.721 | | E(HARM)=326.680 E(CDIH)=1.163 E(NCS )=0.000 E(NOE )=24.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20422.543 grad(E)=2.731 E(BOND)=429.633 E(ANGL)=284.174 | | E(DIHE)=1074.152 E(IMPR)=78.422 E(VDW )=627.085 E(ELEC)=-23278.180 | | E(HARM)=336.719 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=24.185 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21927 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20759.262 grad(E)=2.802 E(BOND)=429.633 E(ANGL)=284.174 | | E(DIHE)=1074.152 E(IMPR)=78.422 E(VDW )=627.085 E(ELEC)=-23278.180 | | E(HARM)=0.000 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=24.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20768.353 grad(E)=2.322 E(BOND)=425.005 E(ANGL)=282.090 | | E(DIHE)=1073.970 E(IMPR)=78.279 E(VDW )=626.226 E(ELEC)=-23279.194 | | E(HARM)=0.004 E(CDIH)=1.183 E(NCS )=0.000 E(NOE )=24.084 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-20786.750 grad(E)=2.020 E(BOND)=423.717 E(ANGL)=275.101 | | E(DIHE)=1073.171 E(IMPR)=77.690 E(VDW )=622.453 E(ELEC)=-23283.749 | | E(HARM)=0.124 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=23.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20807.980 grad(E)=1.478 E(BOND)=424.735 E(ANGL)=265.760 | | E(DIHE)=1072.719 E(IMPR)=76.827 E(VDW )=620.581 E(ELEC)=-23293.441 | | E(HARM)=0.298 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=23.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-20814.521 grad(E)=2.140 E(BOND)=435.746 E(ANGL)=259.339 | | E(DIHE)=1072.347 E(IMPR)=76.165 E(VDW )=618.965 E(ELEC)=-23302.559 | | E(HARM)=0.609 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=23.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20847.269 grad(E)=1.972 E(BOND)=441.942 E(ANGL)=250.750 | | E(DIHE)=1072.131 E(IMPR)=75.245 E(VDW )=616.200 E(ELEC)=-23332.373 | | E(HARM)=1.786 E(CDIH)=3.867 E(NCS )=0.000 E(NOE )=23.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20848.266 grad(E)=2.336 E(BOND)=446.665 E(ANGL)=250.502 | | E(DIHE)=1072.137 E(IMPR)=75.192 E(VDW )=615.731 E(ELEC)=-23338.553 | | E(HARM)=2.141 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=23.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-20879.312 grad(E)=2.161 E(BOND)=449.430 E(ANGL)=251.222 | | E(DIHE)=1071.314 E(IMPR)=75.593 E(VDW )=609.260 E(ELEC)=-23370.727 | | E(HARM)=5.013 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=24.280 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-20879.481 grad(E)=2.009 E(BOND)=447.769 E(ANGL)=250.586 | | E(DIHE)=1071.354 E(IMPR)=75.512 E(VDW )=609.658 E(ELEC)=-23368.520 | | E(HARM)=4.764 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=24.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20904.569 grad(E)=1.843 E(BOND)=435.614 E(ANGL)=251.341 | | E(DIHE)=1070.665 E(IMPR)=76.136 E(VDW )=609.154 E(ELEC)=-23383.351 | | E(HARM)=7.545 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=25.397 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-20904.765 grad(E)=2.011 E(BOND)=436.065 E(ANGL)=251.785 | | E(DIHE)=1070.604 E(IMPR)=76.226 E(VDW )=609.138 E(ELEC)=-23384.789 | | E(HARM)=7.864 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=25.528 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-20934.611 grad(E)=1.946 E(BOND)=429.348 E(ANGL)=258.137 | | E(DIHE)=1069.369 E(IMPR)=77.511 E(VDW )=606.958 E(ELEC)=-23416.039 | | E(HARM)=12.106 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=26.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-20935.654 grad(E)=2.331 E(BOND)=431.932 E(ANGL)=260.392 | | E(DIHE)=1069.120 E(IMPR)=77.850 E(VDW )=606.582 E(ELEC)=-23423.016 | | E(HARM)=13.235 E(CDIH)=1.431 E(NCS )=0.000 E(NOE )=26.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-20971.403 grad(E)=2.218 E(BOND)=431.784 E(ANGL)=268.776 | | E(DIHE)=1066.932 E(IMPR)=80.285 E(VDW )=601.335 E(ELEC)=-23469.935 | | E(HARM)=20.668 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=27.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-20972.316 grad(E)=2.605 E(BOND)=435.933 E(ANGL)=271.380 | | E(DIHE)=1066.573 E(IMPR)=80.794 E(VDW )=600.507 E(ELEC)=-23478.772 | | E(HARM)=22.321 E(CDIH)=1.537 E(NCS )=0.000 E(NOE )=27.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21020.068 grad(E)=2.072 E(BOND)=425.499 E(ANGL)=280.736 | | E(DIHE)=1064.353 E(IMPR)=84.491 E(VDW )=599.679 E(ELEC)=-23538.633 | | E(HARM)=34.678 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=27.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21024.752 grad(E)=2.736 E(BOND)=431.106 E(ANGL)=288.131 | | E(DIHE)=1063.591 E(IMPR)=86.282 E(VDW )=599.911 E(ELEC)=-23564.418 | | E(HARM)=41.030 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=27.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21073.935 grad(E)=2.730 E(BOND)=444.711 E(ANGL)=317.368 | | E(DIHE)=1060.532 E(IMPR)=93.694 E(VDW )=599.920 E(ELEC)=-23684.913 | | E(HARM)=65.877 E(CDIH)=2.583 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-21074.135 grad(E)=2.564 E(BOND)=441.696 E(ANGL)=315.072 | | E(DIHE)=1060.698 E(IMPR)=93.201 E(VDW )=599.817 E(ELEC)=-23677.647 | | E(HARM)=64.188 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=26.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-21112.414 grad(E)=2.929 E(BOND)=462.815 E(ANGL)=330.468 | | E(DIHE)=1056.255 E(IMPR)=99.613 E(VDW )=601.677 E(ELEC)=-23779.362 | | E(HARM)=88.203 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=24.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-21112.915 grad(E)=2.621 E(BOND)=457.296 E(ANGL)=328.321 | | E(DIHE)=1056.697 E(IMPR)=98.905 E(VDW )=601.381 E(ELEC)=-23768.924 | | E(HARM)=85.532 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=25.038 | | 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= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21162.723 grad(E)=2.269 E(BOND)=462.995 E(ANGL)=332.391 | | E(DIHE)=1052.672 E(IMPR)=103.592 E(VDW )=607.300 E(ELEC)=-23857.350 | | E(HARM)=109.024 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=24.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21167.322 grad(E)=2.973 E(BOND)=475.673 E(ANGL)=337.020 | | E(DIHE)=1051.141 E(IMPR)=105.769 E(VDW )=610.203 E(ELEC)=-23893.763 | | E(HARM)=119.698 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=23.824 | | 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 776132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-21218.750 grad(E)=2.797 E(BOND)=481.582 E(ANGL)=351.837 | | E(DIHE)=1047.629 E(IMPR)=111.590 E(VDW )=620.031 E(ELEC)=-24017.039 | | E(HARM)=158.683 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=23.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21218.958 grad(E)=2.632 E(BOND)=479.044 E(ANGL)=350.356 | | E(DIHE)=1047.803 E(IMPR)=111.197 E(VDW )=619.355 E(ELEC)=-24009.645 | | E(HARM)=156.160 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=23.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21258.312 grad(E)=2.466 E(BOND)=467.488 E(ANGL)=354.096 | | E(DIHE)=1045.385 E(IMPR)=112.551 E(VDW )=628.045 E(ELEC)=-24076.839 | | E(HARM)=185.059 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=23.713 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21258.322 grad(E)=2.502 E(BOND)=467.763 E(ANGL)=354.264 | | E(DIHE)=1045.351 E(IMPR)=112.579 E(VDW )=628.201 E(ELEC)=-24077.946 | | E(HARM)=185.561 E(CDIH)=2.187 E(NCS )=0.000 E(NOE )=23.718 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-21295.451 grad(E)=2.355 E(BOND)=450.232 E(ANGL)=346.064 | | E(DIHE)=1044.568 E(IMPR)=110.716 E(VDW )=639.773 E(ELEC)=-24123.068 | | E(HARM)=210.337 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=24.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21295.639 grad(E)=2.505 E(BOND)=450.809 E(ANGL)=345.897 | | E(DIHE)=1044.518 E(IMPR)=110.605 E(VDW )=640.712 E(ELEC)=-24126.534 | | E(HARM)=212.332 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=24.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-21334.366 grad(E)=2.422 E(BOND)=440.591 E(ANGL)=331.422 | | E(DIHE)=1044.900 E(IMPR)=106.864 E(VDW )=655.445 E(ELEC)=-24177.567 | | E(HARM)=236.734 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=25.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21334.481 grad(E)=2.539 E(BOND)=441.447 E(ANGL)=330.977 | | E(DIHE)=1044.928 E(IMPR)=106.687 E(VDW )=656.343 E(ELEC)=-24180.513 | | E(HARM)=238.218 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=25.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21364.877 grad(E)=2.732 E(BOND)=447.245 E(ANGL)=320.635 | | E(DIHE)=1044.364 E(IMPR)=102.419 E(VDW )=672.002 E(ELEC)=-24243.143 | | E(HARM)=262.851 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=26.155 | | 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= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-21366.189 grad(E)=2.305 E(BOND)=441.604 E(ANGL)=321.251 | | E(DIHE)=1044.420 E(IMPR)=103.016 E(VDW )=669.198 E(ELEC)=-24232.520 | | E(HARM)=258.472 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=25.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21392.325 grad(E)=2.076 E(BOND)=449.455 E(ANGL)=305.914 | | E(DIHE)=1044.019 E(IMPR)=100.529 E(VDW )=680.804 E(ELEC)=-24274.337 | | E(HARM)=272.167 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=26.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21392.451 grad(E)=2.185 E(BOND)=451.336 E(ANGL)=305.117 | | E(DIHE)=1044.006 E(IMPR)=100.379 E(VDW )=681.716 E(ELEC)=-24277.461 | | E(HARM)=273.239 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=27.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-21415.424 grad(E)=2.090 E(BOND)=461.520 E(ANGL)=290.077 | | E(DIHE)=1043.964 E(IMPR)=99.305 E(VDW )=692.584 E(ELEC)=-24317.430 | | E(HARM)=284.365 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=28.630 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-21415.792 grad(E)=1.841 E(BOND)=458.140 E(ANGL)=291.308 | | E(DIHE)=1043.957 E(IMPR)=99.390 E(VDW )=691.322 E(ELEC)=-24312.961 | | E(HARM)=283.073 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=28.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-21433.892 grad(E)=1.538 E(BOND)=463.522 E(ANGL)=282.843 | | E(DIHE)=1043.724 E(IMPR)=98.884 E(VDW )=701.539 E(ELEC)=-24346.809 | | E(HARM)=291.389 E(CDIH)=1.336 E(NCS )=0.000 E(NOE )=29.678 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-21434.058 grad(E)=1.688 E(BOND)=465.376 E(ANGL)=282.231 | | E(DIHE)=1043.704 E(IMPR)=98.854 E(VDW )=702.653 E(ELEC)=-24350.375 | | E(HARM)=292.300 E(CDIH)=1.375 E(NCS )=0.000 E(NOE )=29.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21453.481 grad(E)=1.453 E(BOND)=468.124 E(ANGL)=278.092 | | E(DIHE)=1042.689 E(IMPR)=99.093 E(VDW )=706.849 E(ELEC)=-24378.872 | | E(HARM)=298.452 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=30.188 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7309 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7309 atoms have been selected out of 7309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2933 atoms have been selected out of 7309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13941 3.85347 -12.89633 velocity [A/ps] : 0.00577 -0.00570 0.01435 ang. mom. [amu A/ps] : -1109.27697 254185.22419 47993.40774 kin. ener. [Kcal/mol] : 0.11868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13941 3.85347 -12.89633 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)=-19582.213 E(kin)=2169.721 temperature=99.590 | | Etotal =-21751.933 grad(E)=1.559 E(BOND)=468.124 E(ANGL)=278.092 | | E(DIHE)=1042.689 E(IMPR)=99.093 E(VDW )=706.849 E(ELEC)=-24378.872 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=30.188 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17562.648 E(kin)=1953.481 temperature=89.664 | | Etotal =-19516.129 grad(E)=16.376 E(BOND)=1138.551 E(ANGL)=790.800 | | E(DIHE)=1041.132 E(IMPR)=155.695 E(VDW )=668.887 E(ELEC)=-24025.128 | | E(HARM)=673.324 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=36.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18315.512 E(kin)=1853.260 temperature=85.064 | | Etotal =-20168.772 grad(E)=13.880 E(BOND)=906.994 E(ANGL)=645.716 | | E(DIHE)=1038.458 E(IMPR)=127.355 E(VDW )=749.904 E(ELEC)=-24210.206 | | E(HARM)=532.085 E(CDIH)=4.843 E(NCS )=0.000 E(NOE )=36.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=635.144 E(kin)=217.046 temperature=9.962 | | Etotal =512.073 grad(E)=2.297 E(BOND)=115.586 E(ANGL)=108.838 | | E(DIHE)=2.081 E(IMPR)=16.289 E(VDW )=40.241 E(ELEC)=129.352 | | E(HARM)=235.759 E(CDIH)=1.304 E(NCS )=0.000 E(NOE )=1.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17839.144 E(kin)=2232.858 temperature=102.488 | | Etotal =-20072.002 grad(E)=15.662 E(BOND)=891.045 E(ANGL)=760.952 | | E(DIHE)=1037.636 E(IMPR)=189.169 E(VDW )=793.429 E(ELEC)=-24409.071 | | E(HARM)=624.930 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=35.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17657.743 E(kin)=2233.618 temperature=102.523 | | Etotal =-19891.361 grad(E)=15.154 E(BOND)=967.118 E(ANGL)=736.077 | | E(DIHE)=1035.588 E(IMPR)=180.888 E(VDW )=712.601 E(ELEC)=-24264.091 | | E(HARM)=699.684 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=35.921 | | 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)=92.269 E(kin)=133.828 temperature=6.143 | | Etotal =166.007 grad(E)=1.256 E(BOND)=95.412 E(ANGL)=69.378 | | E(DIHE)=2.139 E(IMPR)=11.319 E(VDW )=51.165 E(ELEC)=160.503 | | E(HARM)=47.969 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=3.397 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-17986.627 E(kin)=2043.439 temperature=93.794 | | Etotal =-20030.066 grad(E)=14.517 E(BOND)=937.056 E(ANGL)=690.896 | | E(DIHE)=1037.023 E(IMPR)=154.122 E(VDW )=731.252 E(ELEC)=-24237.148 | | E(HARM)=615.885 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=36.001 | | 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 100 steps ----------------------- | E(kin)+E(total)=560.469 E(kin)=262.064 temperature=12.029 | | Etotal =405.127 grad(E)=1.958 E(BOND)=110.161 E(ANGL)=101.837 | | E(DIHE)=2.552 E(IMPR)=30.219 E(VDW )=49.664 E(ELEC)=148.231 | | E(HARM)=189.642 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=2.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17868.259 E(kin)=2280.634 temperature=104.681 | | Etotal =-20148.893 grad(E)=14.159 E(BOND)=914.444 E(ANGL)=651.085 | | E(DIHE)=1045.954 E(IMPR)=161.611 E(VDW )=715.368 E(ELEC)=-24287.921 | | E(HARM)=612.201 E(CDIH)=4.673 E(NCS )=0.000 E(NOE )=33.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17867.427 E(kin)=2185.107 temperature=100.296 | | Etotal =-20052.534 grad(E)=14.723 E(BOND)=940.031 E(ANGL)=701.746 | | E(DIHE)=1041.450 E(IMPR)=179.178 E(VDW )=749.043 E(ELEC)=-24316.574 | | E(HARM)=612.961 E(CDIH)=6.003 E(NCS )=0.000 E(NOE )=33.627 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.223 E(kin)=111.429 temperature=5.115 | | Etotal =106.721 grad(E)=1.084 E(BOND)=79.260 E(ANGL)=48.230 | | E(DIHE)=3.299 E(IMPR)=8.993 E(VDW )=22.653 E(ELEC)=34.901 | | E(HARM)=7.554 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=1.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17946.894 E(kin)=2090.662 temperature=95.961 | | Etotal =-20037.556 grad(E)=14.586 E(BOND)=938.048 E(ANGL)=694.513 | | E(DIHE)=1038.499 E(IMPR)=162.474 E(VDW )=737.182 E(ELEC)=-24263.624 | | E(HARM)=614.910 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=35.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=461.153 E(kin)=233.203 temperature=10.704 | | Etotal =336.641 grad(E)=1.720 E(BOND)=100.928 E(ANGL)=87.837 | | E(DIHE)=3.511 E(IMPR)=27.843 E(VDW )=43.425 E(ELEC)=128.282 | | E(HARM)=154.910 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=2.744 | | 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 777198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17934.046 E(kin)=2127.381 temperature=97.646 | | Etotal =-20061.427 grad(E)=15.092 E(BOND)=1004.309 E(ANGL)=695.414 | | E(DIHE)=1052.958 E(IMPR)=144.579 E(VDW )=742.483 E(ELEC)=-24385.692 | | E(HARM)=643.365 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=37.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17916.133 E(kin)=2188.060 temperature=100.432 | | Etotal =-20104.193 grad(E)=14.655 E(BOND)=928.432 E(ANGL)=695.466 | | E(DIHE)=1048.952 E(IMPR)=154.629 E(VDW )=731.512 E(ELEC)=-24357.618 | | E(HARM)=650.458 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=38.866 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.863 E(kin)=81.933 temperature=3.761 | | Etotal =76.391 grad(E)=0.643 E(BOND)=62.479 E(ANGL)=32.971 | | E(DIHE)=2.183 E(IMPR)=4.776 E(VDW )=10.882 E(ELEC)=26.703 | | E(HARM)=18.284 E(CDIH)=0.798 E(NCS )=0.000 E(NOE )=3.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17939.203 E(kin)=2115.011 temperature=97.079 | | Etotal =-20054.215 grad(E)=14.603 E(BOND)=935.644 E(ANGL)=694.751 | | E(DIHE)=1041.112 E(IMPR)=160.513 E(VDW )=735.765 E(ELEC)=-24287.122 | | E(HARM)=623.797 E(CDIH)=5.202 E(NCS )=0.000 E(NOE )=36.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=399.682 E(kin)=210.344 temperature=9.655 | | Etotal =295.444 grad(E)=1.524 E(BOND)=92.914 E(ANGL)=77.836 | | E(DIHE)=5.561 E(IMPR)=24.468 E(VDW )=38.078 E(ELEC)=119.067 | | E(HARM)=135.345 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=3.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13931 3.85406 -12.90045 velocity [A/ps] : 0.00584 0.02363 0.01011 ang. mom. [amu A/ps] : 34061.61292 103377.65580 -87003.38710 kin. ener. [Kcal/mol] : 0.30332 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: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2933 atoms have been selected out of 7309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13931 3.85406 -12.90045 velocity [A/ps] : 0.00748 0.00374 -0.00135 ang. mom. [amu A/ps] : 270687.62658 124094.98421 -9682.10460 kin. ener. [Kcal/mol] : 0.03135 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13931 3.85406 -12.90045 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)=-16288.897 E(kin)=4415.896 temperature=202.689 | | Etotal =-20704.793 grad(E)=14.818 E(BOND)=1004.309 E(ANGL)=695.414 | | E(DIHE)=1052.958 E(IMPR)=144.579 E(VDW )=742.483 E(ELEC)=-24385.692 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=37.002 | | 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 777522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13445.485 E(kin)=4067.753 temperature=186.709 | | Etotal =-17513.238 grad(E)=24.116 E(BOND)=1938.447 E(ANGL)=1347.430 | | E(DIHE)=1049.285 E(IMPR)=178.520 E(VDW )=647.335 E(ELEC)=-23984.454 | | E(HARM)=1250.842 E(CDIH)=10.010 E(NCS )=0.000 E(NOE )=49.347 | | 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)=-14538.667 E(kin)=3891.106 temperature=178.601 | | Etotal =-18429.773 grad(E)=21.810 E(BOND)=1595.875 E(ANGL)=1169.509 | | E(DIHE)=1051.219 E(IMPR)=160.498 E(VDW )=778.101 E(ELEC)=-24221.967 | | E(HARM)=980.033 E(CDIH)=8.278 E(NCS )=0.000 E(NOE )=48.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=914.953 E(kin)=278.192 temperature=12.769 | | Etotal =750.593 grad(E)=1.799 E(BOND)=161.847 E(ANGL)=142.585 | | E(DIHE)=2.159 E(IMPR)=10.145 E(VDW )=82.015 E(ELEC)=164.058 | | E(HARM)=410.798 E(CDIH)=1.717 E(NCS )=0.000 E(NOE )=3.943 | | 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 777996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13598.605 E(kin)=4391.359 temperature=201.563 | | Etotal =-17989.963 grad(E)=23.953 E(BOND)=1677.565 E(ANGL)=1353.179 | | E(DIHE)=1045.917 E(IMPR)=185.628 E(VDW )=877.601 E(ELEC)=-24246.860 | | E(HARM)=1056.042 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=51.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13449.105 E(kin)=4392.879 temperature=201.632 | | Etotal =-17841.984 grad(E)=23.324 E(BOND)=1731.787 E(ANGL)=1288.717 | | E(DIHE)=1046.351 E(IMPR)=188.404 E(VDW )=767.952 E(ELEC)=-24080.489 | | E(HARM)=1158.939 E(CDIH)=10.005 E(NCS )=0.000 E(NOE )=46.350 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.239 E(kin)=145.955 temperature=6.699 | | Etotal =163.013 grad(E)=0.931 E(BOND)=99.756 E(ANGL)=75.719 | | E(DIHE)=4.068 E(IMPR)=2.990 E(VDW )=68.502 E(ELEC)=103.922 | | E(HARM)=44.404 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=5.684 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13993.886 E(kin)=4141.992 temperature=190.117 | | Etotal =-18135.879 grad(E)=22.567 E(BOND)=1663.831 E(ANGL)=1229.113 | | E(DIHE)=1048.785 E(IMPR)=174.451 E(VDW )=773.027 E(ELEC)=-24151.228 | | E(HARM)=1069.486 E(CDIH)=9.141 E(NCS )=0.000 E(NOE )=47.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=846.824 E(kin)=335.098 temperature=15.381 | | Etotal =617.540 grad(E)=1.620 E(BOND)=150.635 E(ANGL)=128.781 | | E(DIHE)=4.065 E(IMPR)=15.831 E(VDW )=75.732 E(ELEC)=154.471 | | E(HARM)=305.557 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=5.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13513.041 E(kin)=4380.564 temperature=201.067 | | Etotal =-17893.605 grad(E)=22.946 E(BOND)=1717.189 E(ANGL)=1244.502 | | E(DIHE)=1048.588 E(IMPR)=175.884 E(VDW )=716.965 E(ELEC)=-24024.191 | | E(HARM)=1173.641 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=44.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13584.124 E(kin)=4341.452 temperature=199.272 | | Etotal =-17925.575 grad(E)=23.074 E(BOND)=1712.759 E(ANGL)=1254.208 | | E(DIHE)=1046.543 E(IMPR)=184.031 E(VDW )=785.550 E(ELEC)=-24069.596 | | E(HARM)=1101.521 E(CDIH)=9.585 E(NCS )=0.000 E(NOE )=49.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.855 E(kin)=120.770 temperature=5.543 | | Etotal =126.145 grad(E)=0.794 E(BOND)=86.736 E(ANGL)=54.966 | | E(DIHE)=2.891 E(IMPR)=5.723 E(VDW )=69.441 E(ELEC)=72.654 | | E(HARM)=50.737 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=1.943 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13857.299 E(kin)=4208.479 temperature=193.168 | | Etotal =-18065.778 grad(E)=22.736 E(BOND)=1680.141 E(ANGL)=1237.478 | | E(DIHE)=1048.038 E(IMPR)=177.644 E(VDW )=777.201 E(ELEC)=-24124.017 | | E(HARM)=1080.164 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=48.284 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=718.350 E(kin)=297.596 temperature=13.660 | | Etotal =519.008 grad(E)=1.420 E(BOND)=134.785 E(ANGL)=110.469 | | E(DIHE)=3.863 E(IMPR)=14.085 E(VDW )=73.930 E(ELEC)=138.376 | | E(HARM)=251.653 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=4.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13705.334 E(kin)=4462.864 temperature=204.845 | | Etotal =-18168.198 grad(E)=21.881 E(BOND)=1658.383 E(ANGL)=1186.849 | | E(DIHE)=1061.608 E(IMPR)=159.398 E(VDW )=834.534 E(ELEC)=-24194.460 | | E(HARM)=1060.710 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=61.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13626.661 E(kin)=4391.299 temperature=201.560 | | Etotal =-18017.961 grad(E)=22.993 E(BOND)=1704.193 E(ANGL)=1248.033 | | E(DIHE)=1059.906 E(IMPR)=167.316 E(VDW )=774.901 E(ELEC)=-24152.343 | | E(HARM)=1121.056 E(CDIH)=9.037 E(NCS )=0.000 E(NOE )=49.941 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.511 E(kin)=95.596 temperature=4.388 | | Etotal =99.272 grad(E)=0.646 E(BOND)=75.742 E(ANGL)=41.610 | | E(DIHE)=4.157 E(IMPR)=4.988 E(VDW )=39.430 E(ELEC)=59.449 | | E(HARM)=22.637 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=6.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13799.639 E(kin)=4254.184 temperature=195.266 | | Etotal =-18053.823 grad(E)=22.800 E(BOND)=1686.154 E(ANGL)=1240.117 | | E(DIHE)=1051.005 E(IMPR)=175.062 E(VDW )=776.626 E(ELEC)=-24131.099 | | E(HARM)=1090.387 E(CDIH)=9.226 E(NCS )=0.000 E(NOE )=48.698 | | 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 200 steps ----------------------- | E(kin)+E(total)=630.643 E(kin)=273.814 temperature=12.568 | | Etotal =452.681 grad(E)=1.276 E(BOND)=123.158 E(ANGL)=98.012 | | E(DIHE)=6.474 E(IMPR)=13.229 E(VDW )=67.000 E(ELEC)=124.076 | | E(HARM)=218.949 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=4.935 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.14183 3.85431 -12.89924 velocity [A/ps] : 0.00614 -0.00312 0.00141 ang. mom. [amu A/ps] :-213392.54884 74872.60023 87214.67688 kin. ener. [Kcal/mol] : 0.02158 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: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2933 atoms have been selected out of 7309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.14183 3.85431 -12.89924 velocity [A/ps] : 0.00953 0.01880 -0.01450 ang. mom. [amu A/ps] : 127613.13381 -25933.95648-178003.13079 kin. ener. [Kcal/mol] : 0.28591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.14183 3.85431 -12.89924 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)=-12728.539 E(kin)=6500.370 temperature=298.366 | | Etotal =-19228.908 grad(E)=21.478 E(BOND)=1658.383 E(ANGL)=1186.849 | | E(DIHE)=1061.608 E(IMPR)=159.398 E(VDW )=834.534 E(ELEC)=-24194.460 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=61.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9056.337 E(kin)=6294.668 temperature=288.924 | | Etotal =-15351.005 grad(E)=30.021 E(BOND)=2610.484 E(ANGL)=1864.176 | | E(DIHE)=1058.668 E(IMPR)=206.300 E(VDW )=643.028 E(ELEC)=-23597.408 | | E(HARM)=1776.100 E(CDIH)=20.565 E(NCS )=0.000 E(NOE )=67.083 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10515.776 E(kin)=5936.828 temperature=272.499 | | Etotal =-16452.604 grad(E)=27.721 E(BOND)=2272.419 E(ANGL)=1694.488 | | E(DIHE)=1064.644 E(IMPR)=182.101 E(VDW )=814.954 E(ELEC)=-23945.421 | | E(HARM)=1391.792 E(CDIH)=12.509 E(NCS )=0.000 E(NOE )=59.910 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1200.053 E(kin)=325.970 temperature=14.962 | | Etotal =1009.146 grad(E)=1.796 E(BOND)=186.660 E(ANGL)=160.556 | | E(DIHE)=3.476 E(IMPR)=13.272 E(VDW )=89.115 E(ELEC)=212.103 | | E(HARM)=589.762 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=6.421 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 777986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9118.437 E(kin)=6477.354 temperature=297.310 | | Etotal =-15595.791 grad(E)=30.540 E(BOND)=2480.114 E(ANGL)=1941.893 | | E(DIHE)=1064.146 E(IMPR)=210.368 E(VDW )=972.620 E(ELEC)=-23928.013 | | E(HARM)=1584.477 E(CDIH)=16.554 E(NCS )=0.000 E(NOE )=62.050 | | 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)=-9085.905 E(kin)=6552.808 temperature=300.773 | | Etotal =-15638.713 grad(E)=29.448 E(BOND)=2483.765 E(ANGL)=1827.324 | | E(DIHE)=1062.575 E(IMPR)=213.826 E(VDW )=772.314 E(ELEC)=-23682.596 | | E(HARM)=1606.447 E(CDIH)=13.966 E(NCS )=0.000 E(NOE )=63.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.826 E(kin)=118.418 temperature=5.435 | | Etotal =119.645 grad(E)=0.784 E(BOND)=70.052 E(ANGL)=88.543 | | E(DIHE)=2.902 E(IMPR)=3.901 E(VDW )=106.101 E(ELEC)=134.104 | | E(HARM)=42.516 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=4.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9800.840 E(kin)=6244.818 temperature=286.636 | | Etotal =-16045.659 grad(E)=28.584 E(BOND)=2378.092 E(ANGL)=1760.906 | | E(DIHE)=1063.610 E(IMPR)=197.963 E(VDW )=793.634 E(ELEC)=-23814.008 | | E(HARM)=1499.120 E(CDIH)=13.238 E(NCS )=0.000 E(NOE )=61.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1109.866 E(kin)=393.697 temperature=18.071 | | Etotal =825.802 grad(E)=1.633 E(BOND)=176.186 E(ANGL)=145.672 | | E(DIHE)=3.365 E(IMPR)=18.636 E(VDW )=100.269 E(ELEC)=220.805 | | E(HARM)=431.663 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=5.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9118.172 E(kin)=6493.585 temperature=298.054 | | Etotal =-15611.757 grad(E)=29.415 E(BOND)=2457.575 E(ANGL)=1844.105 | | E(DIHE)=1068.505 E(IMPR)=189.590 E(VDW )=796.477 E(ELEC)=-23661.497 | | E(HARM)=1613.402 E(CDIH)=11.640 E(NCS )=0.000 E(NOE )=68.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9160.868 E(kin)=6533.723 temperature=299.897 | | Etotal =-15694.591 grad(E)=29.316 E(BOND)=2467.539 E(ANGL)=1825.018 | | E(DIHE)=1062.140 E(IMPR)=192.520 E(VDW )=878.662 E(ELEC)=-23775.591 | | E(HARM)=1579.154 E(CDIH)=14.054 E(NCS )=0.000 E(NOE )=61.914 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.609 E(kin)=105.228 temperature=4.830 | | Etotal =107.941 grad(E)=0.740 E(BOND)=53.447 E(ANGL)=73.745 | | E(DIHE)=2.783 E(IMPR)=6.825 E(VDW )=67.393 E(ELEC)=62.091 | | E(HARM)=24.534 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=5.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9587.516 E(kin)=6341.120 temperature=291.056 | | Etotal =-15928.636 grad(E)=28.828 E(BOND)=2407.908 E(ANGL)=1782.277 | | E(DIHE)=1063.120 E(IMPR)=196.149 E(VDW )=821.977 E(ELEC)=-23801.202 | | E(HARM)=1525.798 E(CDIH)=13.510 E(NCS )=0.000 E(NOE )=61.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=955.189 E(kin)=354.360 temperature=16.265 | | Etotal =697.069 grad(E)=1.442 E(BOND)=153.050 E(ANGL)=129.897 | | E(DIHE)=3.257 E(IMPR)=15.926 E(VDW )=99.112 E(ELEC)=184.706 | | E(HARM)=354.748 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=5.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9233.071 E(kin)=6785.368 temperature=311.447 | | Etotal =-16018.440 grad(E)=28.202 E(BOND)=2371.543 E(ANGL)=1683.634 | | E(DIHE)=1074.750 E(IMPR)=186.981 E(VDW )=836.809 E(ELEC)=-23760.451 | | E(HARM)=1518.770 E(CDIH)=7.348 E(NCS )=0.000 E(NOE )=62.176 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9118.149 E(kin)=6562.192 temperature=301.204 | | Etotal =-15680.341 grad(E)=29.368 E(BOND)=2471.385 E(ANGL)=1823.576 | | E(DIHE)=1080.457 E(IMPR)=186.146 E(VDW )=796.164 E(ELEC)=-23718.939 | | E(HARM)=1602.771 E(CDIH)=14.131 E(NCS )=0.000 E(NOE )=63.968 | | 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)=34.859 E(kin)=82.968 temperature=3.808 | | Etotal =104.498 grad(E)=0.521 E(BOND)=50.452 E(ANGL)=67.038 | | E(DIHE)=4.282 E(IMPR)=2.917 E(VDW )=31.570 E(ELEC)=44.434 | | E(HARM)=41.133 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=7.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9470.174 E(kin)=6396.388 temperature=293.593 | | Etotal =-15866.562 grad(E)=28.963 E(BOND)=2423.777 E(ANGL)=1792.601 | | E(DIHE)=1067.454 E(IMPR)=193.648 E(VDW )=815.523 E(ELEC)=-23780.637 | | E(HARM)=1545.041 E(CDIH)=13.665 E(NCS )=0.000 E(NOE )=62.364 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=851.998 E(kin)=324.134 temperature=14.878 | | Etotal =615.401 grad(E)=1.297 E(BOND)=137.696 E(ANGL)=118.736 | | E(DIHE)=8.300 E(IMPR)=14.530 E(VDW )=87.986 E(ELEC)=165.378 | | E(HARM)=309.707 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=6.139 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.14028 3.85240 -12.90180 velocity [A/ps] : -0.02150 0.00264 -0.00387 ang. mom. [amu A/ps] : 113513.35017 -50763.96291 120202.26992 kin. ener. [Kcal/mol] : 0.21149 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: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2933 atoms have been selected out of 7309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.14028 3.85240 -12.90180 velocity [A/ps] : -0.03434 -0.00138 0.00441 ang. mom. [amu A/ps] :-204235.00223 121243.26333 286002.74312 kin. ener. [Kcal/mol] : 0.52423 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.14028 3.85240 -12.90180 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)=-8843.994 E(kin)=8693.216 temperature=399.017 | | Etotal =-17537.210 grad(E)=27.712 E(BOND)=2371.543 E(ANGL)=1683.634 | | E(DIHE)=1074.750 E(IMPR)=186.981 E(VDW )=836.809 E(ELEC)=-23760.451 | | E(HARM)=0.000 E(CDIH)=7.348 E(NCS )=0.000 E(NOE )=62.176 | | 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 778760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4531.898 E(kin)=8480.432 temperature=389.250 | | Etotal =-13012.330 grad(E)=34.839 E(BOND)=3379.459 E(ANGL)=2402.732 | | E(DIHE)=1063.318 E(IMPR)=221.515 E(VDW )=630.636 E(ELEC)=-23077.188 | | E(HARM)=2284.160 E(CDIH)=15.982 E(NCS )=0.000 E(NOE )=67.056 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6321.657 E(kin)=8006.849 temperature=367.513 | | Etotal =-14328.506 grad(E)=32.748 E(BOND)=2998.514 E(ANGL)=2211.087 | | E(DIHE)=1072.061 E(IMPR)=203.879 E(VDW )=757.004 E(ELEC)=-23434.656 | | E(HARM)=1778.475 E(CDIH)=15.748 E(NCS )=0.000 E(NOE )=69.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1438.562 E(kin)=361.917 temperature=16.612 | | Etotal =1252.661 grad(E)=1.658 E(BOND)=225.561 E(ANGL)=186.238 | | E(DIHE)=2.736 E(IMPR)=10.254 E(VDW )=100.473 E(ELEC)=233.776 | | E(HARM)=766.828 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=4.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4623.532 E(kin)=8715.090 temperature=400.021 | | Etotal =-13338.622 grad(E)=35.047 E(BOND)=3266.461 E(ANGL)=2482.642 | | E(DIHE)=1064.303 E(IMPR)=224.127 E(VDW )=964.572 E(ELEC)=-23527.957 | | E(HARM)=2082.644 E(CDIH)=18.922 E(NCS )=0.000 E(NOE )=85.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4563.806 E(kin)=8738.020 temperature=401.074 | | Etotal =-13301.826 grad(E)=34.497 E(BOND)=3258.948 E(ANGL)=2426.958 | | E(DIHE)=1063.960 E(IMPR)=224.303 E(VDW )=780.961 E(ELEC)=-23220.923 | | E(HARM)=2072.377 E(CDIH)=15.915 E(NCS )=0.000 E(NOE )=75.675 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.409 E(kin)=99.116 temperature=4.549 | | Etotal =111.266 grad(E)=0.474 E(BOND)=75.790 E(ANGL)=72.093 | | E(DIHE)=1.792 E(IMPR)=7.127 E(VDW )=107.842 E(ELEC)=122.364 | | E(HARM)=61.069 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=8.613 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5442.731 E(kin)=8372.434 temperature=384.293 | | Etotal =-13815.166 grad(E)=33.622 E(BOND)=3128.731 E(ANGL)=2319.023 | | E(DIHE)=1068.011 E(IMPR)=214.091 E(VDW )=768.982 E(ELEC)=-23327.790 | | E(HARM)=1925.426 E(CDIH)=15.832 E(NCS )=0.000 E(NOE )=72.529 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1344.971 E(kin)=451.726 temperature=20.734 | | Etotal =1026.786 grad(E)=1.501 E(BOND)=212.761 E(ANGL)=177.739 | | E(DIHE)=4.664 E(IMPR)=13.500 E(VDW )=104.909 E(ELEC)=215.018 | | E(HARM)=563.446 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=7.445 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4759.277 E(kin)=8606.677 temperature=395.045 | | Etotal =-13365.954 grad(E)=34.543 E(BOND)=3272.046 E(ANGL)=2374.189 | | E(DIHE)=1084.596 E(IMPR)=222.768 E(VDW )=770.660 E(ELEC)=-23244.836 | | E(HARM)=2067.626 E(CDIH)=13.399 E(NCS )=0.000 E(NOE )=73.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4762.888 E(kin)=8732.695 temperature=400.829 | | Etotal =-13495.583 grad(E)=34.261 E(BOND)=3220.087 E(ANGL)=2341.665 | | E(DIHE)=1075.653 E(IMPR)=221.960 E(VDW )=801.153 E(ELEC)=-23277.807 | | E(HARM)=2026.967 E(CDIH)=18.617 E(NCS )=0.000 E(NOE )=76.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.187 E(kin)=90.610 temperature=4.159 | | Etotal =84.277 grad(E)=0.364 E(BOND)=67.262 E(ANGL)=59.244 | | E(DIHE)=5.020 E(IMPR)=5.660 E(VDW )=109.107 E(ELEC)=135.177 | | E(HARM)=23.431 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=8.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5216.117 E(kin)=8492.521 temperature=389.805 | | Etotal =-13708.638 grad(E)=33.835 E(BOND)=3159.183 E(ANGL)=2326.570 | | E(DIHE)=1070.558 E(IMPR)=216.714 E(VDW )=779.706 E(ELEC)=-23311.129 | | E(HARM)=1959.273 E(CDIH)=16.760 E(NCS )=0.000 E(NOE )=73.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1144.339 E(kin)=409.409 temperature=18.792 | | Etotal =853.184 grad(E)=1.279 E(BOND)=183.142 E(ANGL)=149.481 | | E(DIHE)=5.990 E(IMPR)=12.081 E(VDW )=107.403 E(ELEC)=193.566 | | E(HARM)=462.733 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=8.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4799.230 E(kin)=8934.549 temperature=410.094 | | Etotal =-13733.779 grad(E)=33.403 E(BOND)=3100.436 E(ANGL)=2313.335 | | E(DIHE)=1085.882 E(IMPR)=200.368 E(VDW )=819.317 E(ELEC)=-23280.454 | | E(HARM)=1939.862 E(CDIH)=13.391 E(NCS )=0.000 E(NOE )=74.085 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4756.904 E(kin)=8726.969 temperature=400.566 | | Etotal =-13483.872 grad(E)=34.238 E(BOND)=3227.369 E(ANGL)=2383.242 | | E(DIHE)=1089.174 E(IMPR)=213.438 E(VDW )=810.540 E(ELEC)=-23345.005 | | E(HARM)=2043.428 E(CDIH)=18.682 E(NCS )=0.000 E(NOE )=75.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.296 E(kin)=81.684 temperature=3.749 | | Etotal =83.643 grad(E)=0.393 E(BOND)=62.450 E(ANGL)=57.634 | | E(DIHE)=2.372 E(IMPR)=6.295 E(VDW )=11.271 E(ELEC)=58.462 | | E(HARM)=41.478 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=5.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5101.314 E(kin)=8551.133 temperature=392.496 | | Etotal =-13652.447 grad(E)=33.936 E(BOND)=3176.230 E(ANGL)=2340.738 | | E(DIHE)=1075.212 E(IMPR)=215.895 E(VDW )=787.414 E(ELEC)=-23319.598 | | E(HARM)=1980.312 E(CDIH)=17.241 E(NCS )=0.000 E(NOE )=74.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1010.811 E(kin)=371.061 temperature=17.032 | | Etotal =746.434 grad(E)=1.138 E(BOND)=164.324 E(ANGL)=134.874 | | E(DIHE)=9.659 E(IMPR)=11.017 E(VDW )=94.136 E(ELEC)=170.794 | | E(HARM)=402.926 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=7.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.14435 3.84986 -12.89755 velocity [A/ps] : -0.00484 0.01551 0.07031 ang. mom. [amu A/ps] :-155337.80389 11445.62539-145419.95221 kin. ener. [Kcal/mol] : 2.27418 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: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2933 atoms have been selected out of 7309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.14435 3.84986 -12.89755 velocity [A/ps] : -0.01734 0.00769 0.01436 ang. mom. [amu A/ps] : 243299.99081-400999.78318 216363.34729 kin. ener. [Kcal/mol] : 0.24725 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.14435 3.84986 -12.89755 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)=-4838.990 E(kin)=10834.651 temperature=497.309 | | Etotal =-15673.641 grad(E)=32.870 E(BOND)=3100.436 E(ANGL)=2313.335 | | E(DIHE)=1085.882 E(IMPR)=200.368 E(VDW )=819.317 E(ELEC)=-23280.454 | | E(HARM)=0.000 E(CDIH)=13.391 E(NCS )=0.000 E(NOE )=74.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780148 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=69.283 E(kin)=10607.931 temperature=486.902 | | Etotal =-10538.648 grad(E)=39.066 E(BOND)=4106.406 E(ANGL)=3028.375 | | E(DIHE)=1092.325 E(IMPR)=272.115 E(VDW )=525.745 E(ELEC)=-22480.187 | | E(HARM)=2814.878 E(CDIH)=18.152 E(NCS )=0.000 E(NOE )=83.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2078.223 E(kin)=10084.790 temperature=462.890 | | Etotal =-12163.013 grad(E)=37.070 E(BOND)=3729.090 E(ANGL)=2797.741 | | E(DIHE)=1088.088 E(IMPR)=241.030 E(VDW )=738.028 E(ELEC)=-23039.457 | | E(HARM)=2161.338 E(CDIH)=21.526 E(NCS )=0.000 E(NOE )=99.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1650.476 E(kin)=372.776 temperature=17.110 | | Etotal =1493.084 grad(E)=1.598 E(BOND)=257.767 E(ANGL)=186.922 | | E(DIHE)=5.866 E(IMPR)=19.651 E(VDW )=157.016 E(ELEC)=307.547 | | E(HARM)=955.001 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=12.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-106.961 E(kin)=10833.531 temperature=497.257 | | Etotal =-10940.492 grad(E)=39.097 E(BOND)=4055.165 E(ANGL)=3010.195 | | E(DIHE)=1093.847 E(IMPR)=254.444 E(VDW )=843.606 E(ELEC)=-22893.723 | | E(HARM)=2568.216 E(CDIH)=24.068 E(NCS )=0.000 E(NOE )=103.690 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16.358 E(kin)=10929.478 temperature=501.661 | | Etotal =-10945.836 grad(E)=38.923 E(BOND)=4058.634 E(ANGL)=2996.778 | | E(DIHE)=1087.214 E(IMPR)=261.797 E(VDW )=664.811 E(ELEC)=-22667.393 | | E(HARM)=2544.984 E(CDIH)=23.382 E(NCS )=0.000 E(NOE )=83.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.696 E(kin)=103.591 temperature=4.755 | | Etotal =137.868 grad(E)=0.356 E(BOND)=85.059 E(ANGL)=68.118 | | E(DIHE)=4.107 E(IMPR)=4.773 E(VDW )=125.470 E(ELEC)=116.435 | | E(HARM)=88.109 E(CDIH)=6.009 E(NCS )=0.000 E(NOE )=13.655 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1047.291 E(kin)=10507.134 temperature=482.276 | | Etotal =-11554.424 grad(E)=37.997 E(BOND)=3893.862 E(ANGL)=2897.259 | | E(DIHE)=1087.651 E(IMPR)=251.413 E(VDW )=701.420 E(ELEC)=-22853.425 | | E(HARM)=2353.161 E(CDIH)=22.454 E(NCS )=0.000 E(NOE )=91.782 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1559.091 E(kin)=503.211 temperature=23.097 | | Etotal =1222.511 grad(E)=1.483 E(BOND)=252.961 E(ANGL)=172.319 | | E(DIHE)=5.082 E(IMPR)=17.672 E(VDW )=146.760 E(ELEC)=297.790 | | E(HARM)=704.763 E(CDIH)=5.494 E(NCS )=0.000 E(NOE )=15.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-282.947 E(kin)=10877.261 temperature=499.265 | | Etotal =-11160.208 grad(E)=38.690 E(BOND)=4021.929 E(ANGL)=2998.648 | | E(DIHE)=1086.591 E(IMPR)=251.340 E(VDW )=749.911 E(ELEC)=-22804.786 | | E(HARM)=2432.136 E(CDIH)=27.473 E(NCS )=0.000 E(NOE )=76.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-192.306 E(kin)=10922.556 temperature=501.344 | | Etotal =-11114.862 grad(E)=38.717 E(BOND)=4024.088 E(ANGL)=2995.814 | | E(DIHE)=1084.802 E(IMPR)=233.375 E(VDW )=784.669 E(ELEC)=-22821.120 | | E(HARM)=2471.858 E(CDIH)=20.312 E(NCS )=0.000 E(NOE )=91.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.733 E(kin)=83.455 temperature=3.831 | | Etotal =103.739 grad(E)=0.262 E(BOND)=79.328 E(ANGL)=53.795 | | E(DIHE)=4.870 E(IMPR)=8.715 E(VDW )=27.416 E(ELEC)=61.066 | | E(HARM)=41.519 E(CDIH)=3.957 E(NCS )=0.000 E(NOE )=7.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-762.296 E(kin)=10645.608 temperature=488.632 | | Etotal =-11407.904 grad(E)=38.237 E(BOND)=3937.271 E(ANGL)=2930.111 | | E(DIHE)=1086.701 E(IMPR)=245.400 E(VDW )=729.169 E(ELEC)=-22842.656 | | E(HARM)=2392.726 E(CDIH)=21.740 E(NCS )=0.000 E(NOE )=91.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1335.915 E(kin)=457.696 temperature=21.008 | | Etotal =1021.215 grad(E)=1.267 E(BOND)=220.286 E(ANGL)=151.390 | | E(DIHE)=5.190 E(IMPR)=17.487 E(VDW )=127.081 E(ELEC)=246.159 | | E(HARM)=578.648 E(CDIH)=5.134 E(NCS )=0.000 E(NOE )=13.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-238.156 E(kin)=11050.875 temperature=507.233 | | Etotal =-11289.031 grad(E)=37.865 E(BOND)=3890.002 E(ANGL)=3013.409 | | E(DIHE)=1077.086 E(IMPR)=224.347 E(VDW )=725.032 E(ELEC)=-22716.744 | | E(HARM)=2372.382 E(CDIH)=22.789 E(NCS )=0.000 E(NOE )=102.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-270.282 E(kin)=10888.843 temperature=499.796 | | Etotal =-11159.125 grad(E)=38.564 E(BOND)=3985.943 E(ANGL)=2993.520 | | E(DIHE)=1090.054 E(IMPR)=235.277 E(VDW )=737.742 E(ELEC)=-22793.942 | | E(HARM)=2474.619 E(CDIH)=23.662 E(NCS )=0.000 E(NOE )=94.001 | | 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)=44.750 E(kin)=92.389 temperature=4.241 | | Etotal =101.192 grad(E)=0.471 E(BOND)=94.435 E(ANGL)=44.743 | | E(DIHE)=4.067 E(IMPR)=6.194 E(VDW )=17.674 E(ELEC)=74.938 | | E(HARM)=48.341 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=7.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-639.292 E(kin)=10706.417 temperature=491.423 | | Etotal =-11345.709 grad(E)=38.319 E(BOND)=3949.439 E(ANGL)=2945.963 | | E(DIHE)=1087.539 E(IMPR)=242.870 E(VDW )=731.313 E(ELEC)=-22830.478 | | E(HARM)=2413.199 E(CDIH)=22.220 E(NCS )=0.000 E(NOE )=92.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1176.602 E(kin)=412.725 temperature=18.944 | | Etotal =892.370 grad(E)=1.131 E(BOND)=197.656 E(ANGL)=135.807 | | E(DIHE)=5.142 E(IMPR)=16.068 E(VDW )=110.472 E(ELEC)=217.473 | | E(HARM)=502.958 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=12.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.03575 -0.00084 0.02231 ang. mom. [amu A/ps] :-271213.99187 83263.41036 -70004.78781 kin. ener. [Kcal/mol] : 0.77580 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: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7309 SELRPN: 0 atoms have been selected out of 7309 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.01902 -0.00494 0.02716 ang. mom. [amu A/ps] :-400817.38890-418925.55336-416085.66914 kin. ener. [Kcal/mol] : 0.49089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 20833 exclusions, 7575 interactions(1-4) and 13258 GB exclusions NBONDS: found 779462 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)=-719.220 E(kin)=10788.021 temperature=495.168 | | Etotal =-11507.241 grad(E)=37.432 E(BOND)=3890.002 E(ANGL)=3013.409 | | E(DIHE)=3231.259 E(IMPR)=224.347 E(VDW )=725.032 E(ELEC)=-22716.744 | | E(HARM)=0.000 E(CDIH)=22.789 E(NCS )=0.000 E(NOE )=102.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-514.024 E(kin)=10908.873 temperature=500.716 | | Etotal =-11422.897 grad(E)=37.447 E(BOND)=3761.103 E(ANGL)=3253.808 | | E(DIHE)=2817.582 E(IMPR)=271.024 E(VDW )=436.186 E(ELEC)=-22128.948 | | E(HARM)=0.000 E(CDIH)=18.379 E(NCS )=0.000 E(NOE )=147.969 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-507.838 E(kin)=10869.981 temperature=498.930 | | Etotal =-11377.818 grad(E)=37.446 E(BOND)=3802.308 E(ANGL)=3143.210 | | E(DIHE)=3001.102 E(IMPR)=258.017 E(VDW )=762.404 E(ELEC)=-22485.473 | | E(HARM)=0.000 E(CDIH)=23.328 E(NCS )=0.000 E(NOE )=117.286 | | 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)=137.702 E(kin)=139.618 temperature=6.408 | | Etotal =169.494 grad(E)=0.270 E(BOND)=107.889 E(ANGL)=99.836 | | E(DIHE)=113.450 E(IMPR)=14.287 E(VDW )=166.392 E(ELEC)=194.848 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=13.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-789.529 E(kin)=10829.497 temperature=497.072 | | Etotal =-11619.026 grad(E)=37.419 E(BOND)=3732.817 E(ANGL)=3251.686 | | E(DIHE)=2781.194 E(IMPR)=298.399 E(VDW )=183.016 E(ELEC)=-22026.778 | | E(HARM)=0.000 E(CDIH)=13.464 E(NCS )=0.000 E(NOE )=147.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-624.647 E(kin)=10927.457 temperature=501.569 | | Etotal =-11552.105 grad(E)=37.367 E(BOND)=3747.043 E(ANGL)=3237.429 | | E(DIHE)=2780.722 E(IMPR)=287.782 E(VDW )=278.825 E(ELEC)=-22046.756 | | E(HARM)=0.000 E(CDIH)=26.136 E(NCS )=0.000 E(NOE )=136.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.943 E(kin)=95.519 temperature=4.384 | | Etotal =123.776 grad(E)=0.213 E(BOND)=99.294 E(ANGL)=32.640 | | E(DIHE)=9.177 E(IMPR)=10.104 E(VDW )=64.750 E(ELEC)=65.673 | | E(HARM)=0.000 E(CDIH)=7.019 E(NCS )=0.000 E(NOE )=8.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-566.242 E(kin)=10898.719 temperature=500.249 | | Etotal =-11464.961 grad(E)=37.406 E(BOND)=3774.676 E(ANGL)=3190.319 | | E(DIHE)=2890.912 E(IMPR)=272.900 E(VDW )=520.614 E(ELEC)=-22266.115 | | E(HARM)=0.000 E(CDIH)=24.732 E(NCS )=0.000 E(NOE )=127.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.153 E(kin)=123.022 temperature=5.647 | | Etotal =172.100 grad(E)=0.246 E(BOND)=107.299 E(ANGL)=87.953 | | E(DIHE)=136.453 E(IMPR)=19.355 E(VDW )=272.766 E(ELEC)=263.168 | | E(HARM)=0.000 E(CDIH)=6.833 E(NCS )=0.000 E(NOE )=15.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1289.492 E(kin)=11011.921 temperature=505.445 | | Etotal =-12301.413 grad(E)=36.789 E(BOND)=3554.777 E(ANGL)=3219.830 | | E(DIHE)=2730.148 E(IMPR)=310.608 E(VDW )=448.316 E(ELEC)=-22712.907 | | E(HARM)=0.000 E(CDIH)=24.487 E(NCS )=0.000 E(NOE )=123.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1026.290 E(kin)=10957.992 temperature=502.970 | | Etotal =-11984.282 grad(E)=37.077 E(BOND)=3691.096 E(ANGL)=3234.914 | | E(DIHE)=2749.011 E(IMPR)=312.461 E(VDW )=299.579 E(ELEC)=-22416.464 | | E(HARM)=0.000 E(CDIH)=23.126 E(NCS )=0.000 E(NOE )=121.993 | | 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 50 steps ----------------------- | E(kin)+E(total)=170.479 E(kin)=76.956 temperature=3.532 | | Etotal =188.751 grad(E)=0.228 E(BOND)=74.124 E(ANGL)=42.397 | | E(DIHE)=17.117 E(IMPR)=8.295 E(VDW )=98.703 E(ELEC)=212.090 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=10.907 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-719.592 E(kin)=10918.477 temperature=501.156 | | Etotal =-11638.068 grad(E)=37.297 E(BOND)=3746.816 E(ANGL)=3205.184 | | E(DIHE)=2843.612 E(IMPR)=286.087 E(VDW )=446.936 E(ELEC)=-22316.231 | | E(HARM)=0.000 E(CDIH)=24.197 E(NCS )=0.000 E(NOE )=125.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=259.804 E(kin)=113.333 temperature=5.202 | | Etotal =302.578 grad(E)=0.286 E(BOND)=105.163 E(ANGL)=78.729 | | E(DIHE)=130.328 E(IMPR)=24.909 E(VDW )=252.399 E(ELEC)=257.272 | | E(HARM)=0.000 E(CDIH)=6.124 E(NCS )=0.000 E(NOE )=13.985 | | 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 791479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1383.957 E(kin)=10869.293 temperature=498.899 | | Etotal =-12253.249 grad(E)=36.809 E(BOND)=3705.409 E(ANGL)=3217.165 | | E(DIHE)=2697.124 E(IMPR)=309.991 E(VDW )=598.539 E(ELEC)=-22937.482 | | E(HARM)=0.000 E(CDIH)=37.008 E(NCS )=0.000 E(NOE )=118.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1311.474 E(kin)=10902.643 temperature=500.430 | | Etotal =-12214.117 grad(E)=36.809 E(BOND)=3655.614 E(ANGL)=3236.107 | | E(DIHE)=2713.561 E(IMPR)=317.225 E(VDW )=555.617 E(ELEC)=-22852.633 | | E(HARM)=0.000 E(CDIH)=29.004 E(NCS )=0.000 E(NOE )=131.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.960 E(kin)=84.593 temperature=3.883 | | Etotal =101.276 grad(E)=0.285 E(BOND)=84.154 E(ANGL)=41.644 | | E(DIHE)=9.329 E(IMPR)=4.707 E(VDW )=37.869 E(ELEC)=90.269 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=7.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-867.562 E(kin)=10914.518 temperature=500.975 | | Etotal =-11782.081 grad(E)=37.175 E(BOND)=3724.015 E(ANGL)=3212.915 | | E(DIHE)=2811.099 E(IMPR)=293.871 E(VDW )=474.106 E(ELEC)=-22450.332 | | E(HARM)=0.000 E(CDIH)=25.399 E(NCS )=0.000 E(NOE )=126.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=342.314 E(kin)=107.095 temperature=4.916 | | Etotal =365.305 grad(E)=0.355 E(BOND)=107.817 E(ANGL)=72.536 | | E(DIHE)=126.222 E(IMPR)=25.548 E(VDW )=224.393 E(ELEC)=325.004 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=12.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 801358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 803637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 808176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810441 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1659.975 E(kin)=10937.934 temperature=502.049 | | Etotal =-12597.909 grad(E)=36.128 E(BOND)=3681.823 E(ANGL)=3211.753 | | E(DIHE)=2686.289 E(IMPR)=324.153 E(VDW )=535.230 E(ELEC)=-23164.202 | | E(HARM)=0.000 E(CDIH)=26.103 E(NCS )=0.000 E(NOE )=100.943 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1458.701 E(kin)=10927.577 temperature=501.574 | | Etotal =-12386.278 grad(E)=36.646 E(BOND)=3640.291 E(ANGL)=3289.653 | | E(DIHE)=2712.956 E(IMPR)=317.737 E(VDW )=587.196 E(ELEC)=-23082.249 | | E(HARM)=0.000 E(CDIH)=30.057 E(NCS )=0.000 E(NOE )=118.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.638 E(kin)=91.336 temperature=4.192 | | Etotal =134.276 grad(E)=0.377 E(BOND)=72.044 E(ANGL)=62.488 | | E(DIHE)=11.114 E(IMPR)=11.290 E(VDW )=27.717 E(ELEC)=68.666 | | E(HARM)=0.000 E(CDIH)=6.786 E(NCS )=0.000 E(NOE )=6.485 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-985.790 E(kin)=10917.130 temperature=501.095 | | Etotal =-11902.920 grad(E)=37.069 E(BOND)=3707.270 E(ANGL)=3228.263 | | E(DIHE)=2791.471 E(IMPR)=298.644 E(VDW )=496.724 E(ELEC)=-22576.715 | | E(HARM)=0.000 E(CDIH)=26.330 E(NCS )=0.000 E(NOE )=125.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=388.529 E(kin)=104.265 temperature=4.786 | | Etotal =410.820 grad(E)=0.417 E(BOND)=107.048 E(ANGL)=77.022 | | E(DIHE)=119.630 E(IMPR)=25.274 E(VDW )=206.111 E(ELEC)=386.441 | | E(HARM)=0.000 E(CDIH)=6.710 E(NCS )=0.000 E(NOE )=12.432 | | 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 812840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1854.362 E(kin)=10897.240 temperature=500.182 | | Etotal =-12751.602 grad(E)=35.803 E(BOND)=3646.460 E(ANGL)=3266.328 | | E(DIHE)=2671.738 E(IMPR)=310.493 E(VDW )=482.640 E(ELEC)=-23274.984 | | E(HARM)=0.000 E(CDIH)=32.412 E(NCS )=0.000 E(NOE )=113.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1775.462 E(kin)=10914.198 temperature=500.960 | | Etotal =-12689.659 grad(E)=36.327 E(BOND)=3576.387 E(ANGL)=3269.130 | | E(DIHE)=2671.062 E(IMPR)=318.261 E(VDW )=512.317 E(ELEC)=-23183.395 | | E(HARM)=0.000 E(CDIH)=32.806 E(NCS )=0.000 E(NOE )=113.773 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.064 E(kin)=87.719 temperature=4.026 | | Etotal =106.915 grad(E)=0.436 E(BOND)=65.537 E(ANGL)=79.536 | | E(DIHE)=9.854 E(IMPR)=9.309 E(VDW )=33.540 E(ELEC)=39.788 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=8.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1117.402 E(kin)=10916.641 temperature=501.072 | | Etotal =-12034.043 grad(E)=36.945 E(BOND)=3685.457 E(ANGL)=3235.074 | | E(DIHE)=2771.403 E(IMPR)=301.914 E(VDW )=499.323 E(ELEC)=-22677.828 | | E(HARM)=0.000 E(CDIH)=27.409 E(NCS )=0.000 E(NOE )=123.206 | | 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 300 steps ----------------------- | E(kin)+E(total)=461.837 E(kin)=101.700 temperature=4.668 | | Etotal =478.033 grad(E)=0.503 E(BOND)=112.447 E(ANGL)=78.930 | | E(DIHE)=118.135 E(IMPR)=24.499 E(VDW )=188.740 E(ELEC)=419.321 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=12.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 825418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 828294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2046.533 E(kin)=10876.267 temperature=499.219 | | Etotal =-12922.800 grad(E)=36.044 E(BOND)=3562.212 E(ANGL)=3174.777 | | E(DIHE)=2667.719 E(IMPR)=306.877 E(VDW )=565.261 E(ELEC)=-23356.177 | | E(HARM)=0.000 E(CDIH)=34.387 E(NCS )=0.000 E(NOE )=122.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1912.251 E(kin)=10919.517 temperature=501.204 | | Etotal =-12831.768 grad(E)=36.206 E(BOND)=3558.806 E(ANGL)=3241.332 | | E(DIHE)=2656.958 E(IMPR)=313.808 E(VDW )=541.421 E(ELEC)=-23284.699 | | E(HARM)=0.000 E(CDIH)=27.927 E(NCS )=0.000 E(NOE )=112.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.324 E(kin)=65.914 temperature=3.025 | | Etotal =98.886 grad(E)=0.331 E(BOND)=54.186 E(ANGL)=65.284 | | E(DIHE)=15.748 E(IMPR)=6.977 E(VDW )=32.150 E(ELEC)=48.120 | | E(HARM)=0.000 E(CDIH)=5.523 E(NCS )=0.000 E(NOE )=8.234 | | 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 350 steps ----------------------------- | E(kin)+E(total)=-1230.952 E(kin)=10917.052 temperature=501.091 | | Etotal =-12148.004 grad(E)=36.840 E(BOND)=3667.364 E(ANGL)=3235.968 | | E(DIHE)=2755.053 E(IMPR)=303.613 E(VDW )=505.337 E(ELEC)=-22764.524 | | E(HARM)=0.000 E(CDIH)=27.483 E(NCS )=0.000 E(NOE )=121.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=510.717 E(kin)=97.402 temperature=4.471 | | Etotal =524.585 grad(E)=0.547 E(BOND)=114.985 E(ANGL)=77.159 | | E(DIHE)=116.625 E(IMPR)=23.211 E(VDW )=175.779 E(ELEC)=442.876 | | E(HARM)=0.000 E(CDIH)=6.796 E(NCS )=0.000 E(NOE )=12.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 836603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 839446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 842166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 845007 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2026.146 E(kin)=10905.010 temperature=500.538 | | Etotal =-12931.157 grad(E)=36.040 E(BOND)=3562.589 E(ANGL)=3273.436 | | E(DIHE)=2663.695 E(IMPR)=327.761 E(VDW )=431.210 E(ELEC)=-23346.464 | | E(HARM)=0.000 E(CDIH)=26.859 E(NCS )=0.000 E(NOE )=129.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2014.094 E(kin)=10891.417 temperature=499.914 | | Etotal =-12905.511 grad(E)=36.058 E(BOND)=3546.239 E(ANGL)=3209.902 | | E(DIHE)=2671.955 E(IMPR)=320.475 E(VDW )=513.359 E(ELEC)=-23309.520 | | E(HARM)=0.000 E(CDIH)=27.456 E(NCS )=0.000 E(NOE )=114.622 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.824 E(kin)=51.408 temperature=2.360 | | Etotal =56.365 grad(E)=0.200 E(BOND)=43.775 E(ANGL)=47.061 | | E(DIHE)=6.525 E(IMPR)=8.154 E(VDW )=58.066 E(ELEC)=43.600 | | E(HARM)=0.000 E(CDIH)=5.612 E(NCS )=0.000 E(NOE )=4.002 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1328.845 E(kin)=10913.848 temperature=500.944 | | Etotal =-12242.692 grad(E)=36.742 E(BOND)=3652.223 E(ANGL)=3232.710 | | E(DIHE)=2744.666 E(IMPR)=305.721 E(VDW )=506.340 E(ELEC)=-22832.649 | | E(HARM)=0.000 E(CDIH)=27.480 E(NCS )=0.000 E(NOE )=120.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=543.540 E(kin)=93.292 temperature=4.282 | | Etotal =551.316 grad(E)=0.578 E(BOND)=115.815 E(ANGL)=74.569 | | E(DIHE)=112.525 E(IMPR)=22.601 E(VDW )=165.725 E(ELEC)=452.047 | | E(HARM)=0.000 E(CDIH)=6.659 E(NCS )=0.000 E(NOE )=12.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 847737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 850473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 853048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 855908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 858771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2237.454 E(kin)=10873.335 temperature=499.084 | | Etotal =-13110.789 grad(E)=36.200 E(BOND)=3552.056 E(ANGL)=3329.816 | | E(DIHE)=2634.677 E(IMPR)=325.186 E(VDW )=466.416 E(ELEC)=-23569.048 | | E(HARM)=0.000 E(CDIH)=27.642 E(NCS )=0.000 E(NOE )=122.468 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2159.618 E(kin)=10919.442 temperature=501.201 | | Etotal =-13079.061 grad(E)=35.955 E(BOND)=3528.836 E(ANGL)=3207.965 | | E(DIHE)=2662.519 E(IMPR)=317.862 E(VDW )=507.332 E(ELEC)=-23455.809 | | E(HARM)=0.000 E(CDIH)=31.535 E(NCS )=0.000 E(NOE )=120.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.120 E(kin)=55.173 temperature=2.532 | | Etotal =86.990 grad(E)=0.207 E(BOND)=39.153 E(ANGL)=59.118 | | E(DIHE)=19.018 E(IMPR)=5.932 E(VDW )=34.811 E(ELEC)=80.583 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=14.432 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1421.153 E(kin)=10914.469 temperature=500.972 | | Etotal =-12335.622 grad(E)=36.654 E(BOND)=3638.513 E(ANGL)=3229.960 | | E(DIHE)=2735.539 E(IMPR)=307.070 E(VDW )=506.450 E(ELEC)=-22901.889 | | E(HARM)=0.000 E(CDIH)=27.931 E(NCS )=0.000 E(NOE )=120.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=575.767 E(kin)=89.876 temperature=4.125 | | Etotal =583.186 grad(E)=0.602 E(BOND)=116.605 E(ANGL)=73.427 | | E(DIHE)=109.369 E(IMPR)=21.737 E(VDW )=156.677 E(ELEC)=469.804 | | E(HARM)=0.000 E(CDIH)=6.664 E(NCS )=0.000 E(NOE )=12.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 861580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 864554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2408.065 E(kin)=10884.640 temperature=499.603 | | Etotal =-13292.705 grad(E)=35.839 E(BOND)=3582.642 E(ANGL)=3132.424 | | E(DIHE)=2646.207 E(IMPR)=308.128 E(VDW )=568.185 E(ELEC)=-23684.677 | | E(HARM)=0.000 E(CDIH)=30.918 E(NCS )=0.000 E(NOE )=123.468 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2319.116 E(kin)=10914.565 temperature=500.977 | | Etotal =-13233.680 grad(E)=35.894 E(BOND)=3502.179 E(ANGL)=3227.921 | | E(DIHE)=2644.400 E(IMPR)=314.570 E(VDW )=495.734 E(ELEC)=-23565.854 | | E(HARM)=0.000 E(CDIH)=32.227 E(NCS )=0.000 E(NOE )=115.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.316 E(kin)=50.002 temperature=2.295 | | Etotal =76.933 grad(E)=0.123 E(BOND)=47.307 E(ANGL)=44.963 | | E(DIHE)=5.660 E(IMPR)=6.320 E(VDW )=31.257 E(ELEC)=85.417 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=8.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1510.949 E(kin)=10914.479 temperature=500.973 | | Etotal =-12425.428 grad(E)=36.578 E(BOND)=3624.880 E(ANGL)=3229.756 | | E(DIHE)=2726.425 E(IMPR)=307.820 E(VDW )=505.378 E(ELEC)=-22968.285 | | E(HARM)=0.000 E(CDIH)=28.360 E(NCS )=0.000 E(NOE )=120.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=609.346 E(kin)=86.718 temperature=3.980 | | Etotal =615.851 grad(E)=0.617 E(BOND)=118.885 E(ANGL)=71.098 | | E(DIHE)=107.314 E(IMPR)=20.840 E(VDW )=149.000 E(ELEC)=488.928 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=12.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 875537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2457.408 E(kin)=10972.522 temperature=503.637 | | Etotal =-13429.930 grad(E)=35.471 E(BOND)=3489.280 E(ANGL)=3165.560 | | E(DIHE)=2642.655 E(IMPR)=280.678 E(VDW )=535.412 E(ELEC)=-23685.741 | | E(HARM)=0.000 E(CDIH)=29.068 E(NCS )=0.000 E(NOE )=113.158 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2418.131 E(kin)=10900.343 temperature=500.324 | | Etotal =-13318.474 grad(E)=35.829 E(BOND)=3507.298 E(ANGL)=3182.664 | | E(DIHE)=2624.942 E(IMPR)=305.439 E(VDW )=612.042 E(ELEC)=-23690.655 | | E(HARM)=0.000 E(CDIH)=32.333 E(NCS )=0.000 E(NOE )=107.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.813 E(kin)=41.918 temperature=1.924 | | Etotal =50.614 grad(E)=0.208 E(BOND)=44.557 E(ANGL)=35.502 | | E(DIHE)=14.103 E(IMPR)=10.917 E(VDW )=54.370 E(ELEC)=51.988 | | E(HARM)=0.000 E(CDIH)=5.460 E(NCS )=0.000 E(NOE )=9.436 | | 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 550 steps ----------------------------- | E(kin)+E(total)=-1593.420 E(kin)=10913.194 temperature=500.914 | | Etotal =-12506.614 grad(E)=36.510 E(BOND)=3614.191 E(ANGL)=3225.475 | | E(DIHE)=2717.199 E(IMPR)=307.603 E(VDW )=515.075 E(ELEC)=-23033.955 | | E(HARM)=0.000 E(CDIH)=28.721 E(NCS )=0.000 E(NOE )=119.077 | | E(COUP)=0.000 E(CARB)=0.000 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)=636.879 E(kin)=83.741 temperature=3.844 | | Etotal =641.044 grad(E)=0.629 E(BOND)=119.046 E(ANGL)=69.952 | | E(DIHE)=106.483 E(IMPR)=20.153 E(VDW )=146.259 E(ELEC)=510.578 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=12.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 886066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 888792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 893831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2637.953 E(kin)=11012.962 temperature=505.493 | | Etotal =-13650.916 grad(E)=34.954 E(BOND)=3439.545 E(ANGL)=3163.040 | | E(DIHE)=2645.579 E(IMPR)=321.776 E(VDW )=524.868 E(ELEC)=-23867.029 | | E(HARM)=0.000 E(CDIH)=32.391 E(NCS )=0.000 E(NOE )=88.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2566.789 E(kin)=10915.634 temperature=501.026 | | Etotal =-13482.423 grad(E)=35.669 E(BOND)=3489.123 E(ANGL)=3198.164 | | E(DIHE)=2625.643 E(IMPR)=306.002 E(VDW )=572.815 E(ELEC)=-23804.902 | | E(HARM)=0.000 E(CDIH)=29.711 E(NCS )=0.000 E(NOE )=101.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.633 E(kin)=55.906 temperature=2.566 | | Etotal =67.038 grad(E)=0.287 E(BOND)=52.586 E(ANGL)=54.735 | | E(DIHE)=11.485 E(IMPR)=10.225 E(VDW )=32.502 E(ELEC)=55.882 | | E(HARM)=0.000 E(CDIH)=6.056 E(NCS )=0.000 E(NOE )=9.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1674.534 E(kin)=10913.397 temperature=500.923 | | Etotal =-12587.931 grad(E)=36.440 E(BOND)=3603.768 E(ANGL)=3223.199 | | E(DIHE)=2709.569 E(IMPR)=307.470 E(VDW )=519.887 E(ELEC)=-23098.201 | | E(HARM)=0.000 E(CDIH)=28.804 E(NCS )=0.000 E(NOE )=117.572 | | 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 600 steps ----------------------- | E(kin)+E(total)=666.604 E(kin)=81.787 temperature=3.754 | | Etotal =670.675 grad(E)=0.651 E(BOND)=120.068 E(ANGL)=69.225 | | E(DIHE)=105.095 E(IMPR)=19.524 E(VDW )=141.251 E(ELEC)=533.506 | | E(HARM)=0.000 E(CDIH)=6.683 E(NCS )=0.000 E(NOE )=13.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 895710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2692.618 E(kin)=10857.739 temperature=498.368 | | Etotal =-13550.357 grad(E)=35.408 E(BOND)=3487.206 E(ANGL)=3068.861 | | E(DIHE)=2655.389 E(IMPR)=291.142 E(VDW )=457.437 E(ELEC)=-23660.823 | | E(HARM)=0.000 E(CDIH)=26.818 E(NCS )=0.000 E(NOE )=123.614 | | 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)=-2677.252 E(kin)=10896.414 temperature=500.144 | | Etotal =-13573.666 grad(E)=35.549 E(BOND)=3473.655 E(ANGL)=3153.518 | | E(DIHE)=2645.885 E(IMPR)=307.137 E(VDW )=531.350 E(ELEC)=-23823.773 | | E(HARM)=0.000 E(CDIH)=31.098 E(NCS )=0.000 E(NOE )=107.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.673 E(kin)=66.023 temperature=3.030 | | Etotal =66.970 grad(E)=0.279 E(BOND)=57.208 E(ANGL)=53.127 | | E(DIHE)=7.559 E(IMPR)=12.250 E(VDW )=40.524 E(ELEC)=60.962 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=8.841 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1751.666 E(kin)=10912.091 temperature=500.863 | | Etotal =-12663.757 grad(E)=36.372 E(BOND)=3593.760 E(ANGL)=3217.839 | | E(DIHE)=2704.671 E(IMPR)=307.444 E(VDW )=520.768 E(ELEC)=-23154.014 | | E(HARM)=0.000 E(CDIH)=28.980 E(NCS )=0.000 E(NOE )=116.794 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=693.993 E(kin)=80.811 temperature=3.709 | | Etotal =696.092 grad(E)=0.674 E(BOND)=121.495 E(ANGL)=70.607 | | E(DIHE)=102.410 E(IMPR)=19.064 E(VDW )=136.208 E(ELEC)=548.089 | | E(HARM)=0.000 E(CDIH)=6.686 E(NCS )=0.000 E(NOE )=13.227 | | 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 905833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 907721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2600.804 E(kin)=10903.065 temperature=500.449 | | Etotal =-13503.870 grad(E)=35.475 E(BOND)=3365.156 E(ANGL)=3143.626 | | E(DIHE)=2658.042 E(IMPR)=314.571 E(VDW )=432.698 E(ELEC)=-23551.623 | | E(HARM)=0.000 E(CDIH)=31.393 E(NCS )=0.000 E(NOE )=102.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2619.563 E(kin)=10884.576 temperature=499.600 | | Etotal =-13504.139 grad(E)=35.589 E(BOND)=3473.993 E(ANGL)=3152.001 | | E(DIHE)=2634.905 E(IMPR)=305.163 E(VDW )=436.412 E(ELEC)=-23650.896 | | E(HARM)=0.000 E(CDIH)=29.407 E(NCS )=0.000 E(NOE )=114.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.141 E(kin)=61.624 temperature=2.829 | | Etotal =68.515 grad(E)=0.215 E(BOND)=57.202 E(ANGL)=35.828 | | E(DIHE)=12.508 E(IMPR)=11.457 E(VDW )=26.569 E(ELEC)=31.018 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=12.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1813.659 E(kin)=10910.125 temperature=500.773 | | Etotal =-12723.784 grad(E)=36.316 E(BOND)=3585.205 E(ANGL)=3213.136 | | E(DIHE)=2699.687 E(IMPR)=307.281 E(VDW )=514.743 E(ELEC)=-23189.506 | | E(HARM)=0.000 E(CDIH)=29.011 E(NCS )=0.000 E(NOE )=116.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=705.203 E(kin)=79.908 temperature=3.668 | | Etotal =705.062 grad(E)=0.682 E(BOND)=122.032 E(ANGL)=70.770 | | E(DIHE)=100.362 E(IMPR)=18.633 E(VDW )=133.229 E(ELEC)=543.496 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=13.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 914546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 915987 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2697.046 E(kin)=10883.591 temperature=499.555 | | Etotal =-13580.636 grad(E)=35.580 E(BOND)=3445.386 E(ANGL)=3203.085 | | E(DIHE)=2607.115 E(IMPR)=308.771 E(VDW )=434.867 E(ELEC)=-23695.892 | | E(HARM)=0.000 E(CDIH)=23.199 E(NCS )=0.000 E(NOE )=92.833 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2700.976 E(kin)=10904.257 temperature=500.504 | | Etotal =-13605.233 grad(E)=35.556 E(BOND)=3449.959 E(ANGL)=3154.817 | | E(DIHE)=2622.298 E(IMPR)=312.510 E(VDW )=386.689 E(ELEC)=-23668.203 | | E(HARM)=0.000 E(CDIH)=29.951 E(NCS )=0.000 E(NOE )=106.746 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.671 E(kin)=66.499 temperature=3.052 | | Etotal =75.232 grad(E)=0.213 E(BOND)=56.787 E(ANGL)=54.387 | | E(DIHE)=17.413 E(IMPR)=5.250 E(VDW )=47.593 E(ELEC)=79.403 | | E(HARM)=0.000 E(CDIH)=8.516 E(NCS )=0.000 E(NOE )=8.517 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-1872.813 E(kin)=10909.734 temperature=500.755 | | Etotal =-12782.548 grad(E)=36.265 E(BOND)=3576.189 E(ANGL)=3209.248 | | E(DIHE)=2694.528 E(IMPR)=307.630 E(VDW )=506.206 E(ELEC)=-23221.419 | | E(HARM)=0.000 E(CDIH)=29.074 E(NCS )=0.000 E(NOE )=115.997 | | 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 750 steps ----------------------- | E(kin)+E(total)=716.497 E(kin)=79.099 temperature=3.631 | | Etotal =716.025 grad(E)=0.688 E(BOND)=123.500 E(ANGL)=71.298 | | E(DIHE)=98.965 E(IMPR)=18.099 E(VDW )=133.184 E(ELEC)=538.864 | | E(HARM)=0.000 E(CDIH)=6.782 E(NCS )=0.000 E(NOE )=13.141 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 920015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2844.910 E(kin)=10805.417 temperature=495.967 | | Etotal =-13650.327 grad(E)=35.522 E(BOND)=3404.601 E(ANGL)=3225.269 | | E(DIHE)=2624.633 E(IMPR)=318.130 E(VDW )=365.888 E(ELEC)=-23721.317 | | E(HARM)=0.000 E(CDIH)=24.463 E(NCS )=0.000 E(NOE )=108.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2767.773 E(kin)=10910.874 temperature=500.807 | | Etotal =-13678.647 grad(E)=35.493 E(BOND)=3443.045 E(ANGL)=3195.588 | | E(DIHE)=2629.856 E(IMPR)=308.390 E(VDW )=435.671 E(ELEC)=-23819.478 | | E(HARM)=0.000 E(CDIH)=32.561 E(NCS )=0.000 E(NOE )=95.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.339 E(kin)=65.239 temperature=2.994 | | Etotal =92.542 grad(E)=0.315 E(BOND)=62.825 E(ANGL)=45.183 | | E(DIHE)=8.760 E(IMPR)=8.017 E(VDW )=20.735 E(ELEC)=61.003 | | E(HARM)=0.000 E(CDIH)=6.323 E(NCS )=0.000 E(NOE )=9.840 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1928.748 E(kin)=10909.806 temperature=500.758 | | Etotal =-12838.554 grad(E)=36.217 E(BOND)=3567.867 E(ANGL)=3208.395 | | E(DIHE)=2690.486 E(IMPR)=307.677 E(VDW )=501.798 E(ELEC)=-23258.797 | | E(HARM)=0.000 E(CDIH)=29.292 E(NCS )=0.000 E(NOE )=114.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=726.996 E(kin)=78.305 temperature=3.594 | | Etotal =726.798 grad(E)=0.696 E(BOND)=124.837 E(ANGL)=70.030 | | E(DIHE)=97.117 E(IMPR)=17.640 E(VDW )=130.183 E(ELEC)=541.679 | | E(HARM)=0.000 E(CDIH)=6.807 E(NCS )=0.000 E(NOE )=13.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 925358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2618.548 E(kin)=10731.285 temperature=492.564 | | Etotal =-13349.833 grad(E)=35.980 E(BOND)=3459.746 E(ANGL)=3325.896 | | E(DIHE)=2620.761 E(IMPR)=300.572 E(VDW )=323.616 E(ELEC)=-23524.582 | | E(HARM)=0.000 E(CDIH)=35.523 E(NCS )=0.000 E(NOE )=108.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2735.119 E(kin)=10864.825 temperature=498.694 | | Etotal =-13599.944 grad(E)=35.490 E(BOND)=3431.931 E(ANGL)=3226.851 | | E(DIHE)=2622.962 E(IMPR)=304.770 E(VDW )=304.324 E(ELEC)=-23632.408 | | E(HARM)=0.000 E(CDIH)=26.841 E(NCS )=0.000 E(NOE )=114.785 | | 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)=49.568 E(kin)=52.669 temperature=2.417 | | Etotal =76.683 grad(E)=0.197 E(BOND)=41.897 E(ANGL)=40.289 | | E(DIHE)=6.972 E(IMPR)=6.722 E(VDW )=17.938 E(ELEC)=55.070 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=5.640 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1976.182 E(kin)=10907.160 temperature=500.637 | | Etotal =-12883.342 grad(E)=36.174 E(BOND)=3559.871 E(ANGL)=3209.480 | | E(DIHE)=2686.514 E(IMPR)=307.506 E(VDW )=490.181 E(ELEC)=-23280.775 | | E(HARM)=0.000 E(CDIH)=29.147 E(NCS )=0.000 E(NOE )=114.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=730.464 E(kin)=77.757 temperature=3.569 | | Etotal =727.738 grad(E)=0.698 E(BOND)=125.674 E(ANGL)=68.775 | | E(DIHE)=95.563 E(IMPR)=17.204 E(VDW )=134.643 E(ELEC)=532.975 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=13.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 928788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2861.236 E(kin)=10919.828 temperature=501.218 | | Etotal =-13781.064 grad(E)=35.437 E(BOND)=3397.119 E(ANGL)=3196.795 | | E(DIHE)=2623.104 E(IMPR)=301.968 E(VDW )=346.290 E(ELEC)=-23804.294 | | E(HARM)=0.000 E(CDIH)=47.170 E(NCS )=0.000 E(NOE )=110.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2735.203 E(kin)=10926.017 temperature=501.502 | | Etotal =-13661.219 grad(E)=35.510 E(BOND)=3432.286 E(ANGL)=3208.070 | | E(DIHE)=2612.095 E(IMPR)=297.941 E(VDW )=249.716 E(ELEC)=-23607.035 | | E(HARM)=0.000 E(CDIH)=29.457 E(NCS )=0.000 E(NOE )=116.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.060 E(kin)=47.865 temperature=2.197 | | Etotal =102.911 grad(E)=0.162 E(BOND)=40.862 E(ANGL)=39.404 | | E(DIHE)=7.963 E(IMPR)=5.894 E(VDW )=60.843 E(ELEC)=94.686 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=7.425 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2018.350 E(kin)=10908.207 temperature=500.685 | | Etotal =-12926.557 grad(E)=36.137 E(BOND)=3552.783 E(ANGL)=3209.402 | | E(DIHE)=2682.380 E(IMPR)=306.975 E(VDW )=476.822 E(ELEC)=-23298.900 | | E(HARM)=0.000 E(CDIH)=29.165 E(NCS )=0.000 E(NOE )=114.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=731.222 E(kin)=76.526 temperature=3.513 | | Etotal =729.738 grad(E)=0.697 E(BOND)=125.950 E(ANGL)=67.481 | | E(DIHE)=94.440 E(IMPR)=16.920 E(VDW )=142.692 E(ELEC)=523.798 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=13.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2915.654 E(kin)=10922.777 temperature=501.354 | | Etotal =-13838.431 grad(E)=35.293 E(BOND)=3438.869 E(ANGL)=3249.140 | | E(DIHE)=2598.357 E(IMPR)=289.875 E(VDW )=294.641 E(ELEC)=-23856.650 | | E(HARM)=0.000 E(CDIH)=39.128 E(NCS )=0.000 E(NOE )=108.209 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2927.865 E(kin)=10902.143 temperature=500.407 | | Etotal =-13830.008 grad(E)=35.334 E(BOND)=3414.452 E(ANGL)=3198.980 | | E(DIHE)=2607.879 E(IMPR)=298.742 E(VDW )=428.685 E(ELEC)=-23921.368 | | E(HARM)=0.000 E(CDIH)=29.438 E(NCS )=0.000 E(NOE )=113.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.524 E(kin)=53.518 temperature=2.456 | | Etotal =48.864 grad(E)=0.222 E(BOND)=51.937 E(ANGL)=53.838 | | E(DIHE)=12.387 E(IMPR)=10.996 E(VDW )=76.464 E(ELEC)=72.181 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=6.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2066.219 E(kin)=10907.888 temperature=500.670 | | Etotal =-12974.107 grad(E)=36.095 E(BOND)=3545.502 E(ANGL)=3208.854 | | E(DIHE)=2678.459 E(IMPR)=306.542 E(VDW )=474.289 E(ELEC)=-23331.662 | | E(HARM)=0.000 E(CDIH)=29.179 E(NCS )=0.000 E(NOE )=114.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=740.142 E(kin)=75.502 temperature=3.466 | | Etotal =738.454 grad(E)=0.703 E(BOND)=126.982 E(ANGL)=66.873 | | E(DIHE)=93.458 E(IMPR)=16.762 E(VDW )=140.402 E(ELEC)=528.695 | | E(HARM)=0.000 E(CDIH)=6.633 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 | ------------------------------------------------------------------------------- NBONDS: found 933094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2930.922 E(kin)=10961.406 temperature=503.127 | | Etotal =-13892.328 grad(E)=35.151 E(BOND)=3405.418 E(ANGL)=3242.194 | | E(DIHE)=2578.879 E(IMPR)=293.933 E(VDW )=181.545 E(ELEC)=-23725.501 | | E(HARM)=0.000 E(CDIH)=27.055 E(NCS )=0.000 E(NOE )=104.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2902.287 E(kin)=10895.343 temperature=500.094 | | Etotal =-13797.630 grad(E)=35.307 E(BOND)=3412.572 E(ANGL)=3226.900 | | E(DIHE)=2595.462 E(IMPR)=294.522 E(VDW )=224.441 E(ELEC)=-23698.820 | | E(HARM)=0.000 E(CDIH)=28.771 E(NCS )=0.000 E(NOE )=118.522 | | 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)=44.484 E(kin)=63.724 temperature=2.925 | | Etotal =73.299 grad(E)=0.204 E(BOND)=46.151 E(ANGL)=51.600 | | E(DIHE)=11.337 E(IMPR)=6.489 E(VDW )=19.184 E(ELEC)=61.945 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=14.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2108.022 E(kin)=10907.261 temperature=500.642 | | Etotal =-13015.283 grad(E)=36.056 E(BOND)=3538.856 E(ANGL)=3209.756 | | E(DIHE)=2674.309 E(IMPR)=305.941 E(VDW )=461.796 E(ELEC)=-23350.020 | | E(HARM)=0.000 E(CDIH)=29.159 E(NCS )=0.000 E(NOE )=114.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=744.125 E(kin)=75.007 temperature=3.443 | | Etotal =741.978 grad(E)=0.708 E(BOND)=127.531 E(ANGL)=66.309 | | E(DIHE)=92.905 E(IMPR)=16.609 E(VDW )=147.345 E(ELEC)=521.668 | | E(HARM)=0.000 E(CDIH)=6.562 E(NCS )=0.000 E(NOE )=13.084 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 934669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2827.664 E(kin)=10881.655 temperature=499.466 | | Etotal =-13709.319 grad(E)=35.368 E(BOND)=3429.889 E(ANGL)=3195.629 | | E(DIHE)=2630.265 E(IMPR)=299.295 E(VDW )=383.066 E(ELEC)=-23780.950 | | E(HARM)=0.000 E(CDIH)=21.530 E(NCS )=0.000 E(NOE )=111.957 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2899.190 E(kin)=10879.496 temperature=499.367 | | Etotal =-13778.686 grad(E)=35.247 E(BOND)=3415.223 E(ANGL)=3211.110 | | E(DIHE)=2580.355 E(IMPR)=298.097 E(VDW )=321.100 E(ELEC)=-23749.965 | | E(HARM)=0.000 E(CDIH)=28.101 E(NCS )=0.000 E(NOE )=117.294 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.125 E(kin)=59.050 temperature=2.710 | | Etotal =81.440 grad(E)=0.195 E(BOND)=48.036 E(ANGL)=38.620 | | E(DIHE)=16.822 E(IMPR)=6.427 E(VDW )=83.081 E(ELEC)=42.150 | | E(HARM)=0.000 E(CDIH)=5.310 E(NCS )=0.000 E(NOE )=7.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2145.697 E(kin)=10905.939 temperature=500.581 | | Etotal =-13051.636 grad(E)=36.017 E(BOND)=3532.968 E(ANGL)=3209.820 | | E(DIHE)=2669.835 E(IMPR)=305.567 E(VDW )=455.097 E(ELEC)=-23369.065 | | E(HARM)=0.000 E(CDIH)=29.108 E(NCS )=0.000 E(NOE )=115.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=745.593 E(kin)=74.560 temperature=3.422 | | Etotal =742.335 grad(E)=0.713 E(BOND)=127.643 E(ANGL)=65.258 | | E(DIHE)=92.920 E(IMPR)=16.355 E(VDW )=147.997 E(ELEC)=516.253 | | E(HARM)=0.000 E(CDIH)=6.512 E(NCS )=0.000 E(NOE )=12.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2911.490 E(kin)=10886.162 temperature=499.673 | | Etotal =-13797.652 grad(E)=35.166 E(BOND)=3463.098 E(ANGL)=3125.122 | | E(DIHE)=2596.805 E(IMPR)=307.646 E(VDW )=354.947 E(ELEC)=-23797.095 | | E(HARM)=0.000 E(CDIH)=35.339 E(NCS )=0.000 E(NOE )=116.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2831.016 E(kin)=10902.159 temperature=500.407 | | Etotal =-13733.175 grad(E)=35.390 E(BOND)=3433.680 E(ANGL)=3191.472 | | E(DIHE)=2624.498 E(IMPR)=307.584 E(VDW )=351.323 E(ELEC)=-23778.887 | | E(HARM)=0.000 E(CDIH)=29.714 E(NCS )=0.000 E(NOE )=107.441 | | 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)=22.761 E(kin)=49.758 temperature=2.284 | | Etotal =56.794 grad(E)=0.177 E(BOND)=46.534 E(ANGL)=48.508 | | E(DIHE)=13.099 E(IMPR)=8.280 E(VDW )=30.620 E(ELEC)=44.394 | | E(HARM)=0.000 E(CDIH)=5.399 E(NCS )=0.000 E(NOE )=7.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2176.848 E(kin)=10905.767 temperature=500.573 | | Etotal =-13082.615 grad(E)=35.988 E(BOND)=3528.455 E(ANGL)=3208.986 | | E(DIHE)=2667.774 E(IMPR)=305.659 E(VDW )=450.380 E(ELEC)=-23387.693 | | E(HARM)=0.000 E(CDIH)=29.136 E(NCS )=0.000 E(NOE )=114.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=742.321 E(kin)=73.618 temperature=3.379 | | Etotal =739.130 grad(E)=0.710 E(BOND)=126.800 E(ANGL)=64.704 | | E(DIHE)=91.316 E(IMPR)=16.082 E(VDW )=146.347 E(ELEC)=511.644 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=12.782 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 937804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2783.533 E(kin)=10904.268 temperature=500.504 | | Etotal =-13687.801 grad(E)=35.253 E(BOND)=3479.045 E(ANGL)=3205.509 | | E(DIHE)=2588.691 E(IMPR)=282.800 E(VDW )=177.037 E(ELEC)=-23542.598 | | E(HARM)=0.000 E(CDIH)=30.624 E(NCS )=0.000 E(NOE )=91.091 | | 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)=-2902.096 E(kin)=10877.714 temperature=499.285 | | Etotal =-13779.810 grad(E)=35.436 E(BOND)=3432.976 E(ANGL)=3160.247 | | E(DIHE)=2590.556 E(IMPR)=284.346 E(VDW )=243.462 E(ELEC)=-23633.913 | | E(HARM)=0.000 E(CDIH)=29.121 E(NCS )=0.000 E(NOE )=113.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.483 E(kin)=54.677 temperature=2.510 | | Etotal =92.888 grad(E)=0.216 E(BOND)=42.363 E(ANGL)=39.130 | | E(DIHE)=6.884 E(IMPR)=9.261 E(VDW )=53.706 E(ELEC)=98.065 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=10.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2208.380 E(kin)=10904.547 temperature=500.517 | | Etotal =-13112.928 grad(E)=35.964 E(BOND)=3524.304 E(ANGL)=3206.867 | | E(DIHE)=2664.417 E(IMPR)=304.732 E(VDW )=441.383 E(ELEC)=-23398.398 | | E(HARM)=0.000 E(CDIH)=29.135 E(NCS )=0.000 E(NOE )=114.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=741.042 E(kin)=73.121 temperature=3.356 | | Etotal =736.988 grad(E)=0.705 E(BOND)=125.843 E(ANGL)=64.575 | | E(DIHE)=90.698 E(IMPR)=16.432 E(VDW )=149.640 E(ELEC)=503.326 | | E(HARM)=0.000 E(CDIH)=6.432 E(NCS )=0.000 E(NOE )=12.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2851.825 E(kin)=10887.796 temperature=499.748 | | Etotal =-13739.621 grad(E)=35.419 E(BOND)=3493.793 E(ANGL)=3164.383 | | E(DIHE)=2630.299 E(IMPR)=308.590 E(VDW )=219.967 E(ELEC)=-23695.454 | | E(HARM)=0.000 E(CDIH)=22.220 E(NCS )=0.000 E(NOE )=116.581 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2835.306 E(kin)=10901.790 temperature=500.390 | | Etotal =-13737.096 grad(E)=35.524 E(BOND)=3439.952 E(ANGL)=3197.456 | | E(DIHE)=2604.374 E(IMPR)=293.318 E(VDW )=185.117 E(ELEC)=-23594.722 | | E(HARM)=0.000 E(CDIH)=29.924 E(NCS )=0.000 E(NOE )=107.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.884 E(kin)=42.189 temperature=1.936 | | Etotal =50.092 grad(E)=0.220 E(BOND)=48.184 E(ANGL)=46.520 | | E(DIHE)=15.926 E(IMPR)=11.893 E(VDW )=23.129 E(ELEC)=45.610 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=8.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2234.502 E(kin)=10904.432 temperature=500.512 | | Etotal =-13138.935 grad(E)=35.946 E(BOND)=3520.789 E(ANGL)=3206.475 | | E(DIHE)=2661.915 E(IMPR)=304.257 E(VDW )=430.705 E(ELEC)=-23406.578 | | E(HARM)=0.000 E(CDIH)=29.168 E(NCS )=0.000 E(NOE )=114.334 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=736.212 E(kin)=72.100 temperature=3.309 | | Etotal =732.243 grad(E)=0.697 E(BOND)=124.729 E(ANGL)=63.953 | | E(DIHE)=89.654 E(IMPR)=16.427 E(VDW )=155.254 E(ELEC)=494.376 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=12.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 938577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2807.439 E(kin)=10913.778 temperature=500.941 | | Etotal =-13721.216 grad(E)=35.700 E(BOND)=3477.411 E(ANGL)=3112.975 | | E(DIHE)=2623.409 E(IMPR)=300.801 E(VDW )=254.352 E(ELEC)=-23635.733 | | E(HARM)=0.000 E(CDIH)=35.569 E(NCS )=0.000 E(NOE )=109.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2792.708 E(kin)=10889.201 temperature=499.813 | | Etotal =-13681.909 grad(E)=35.598 E(BOND)=3447.598 E(ANGL)=3195.196 | | E(DIHE)=2634.174 E(IMPR)=287.727 E(VDW )=244.224 E(ELEC)=-23638.686 | | E(HARM)=0.000 E(CDIH)=28.859 E(NCS )=0.000 E(NOE )=118.998 | | 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)=34.783 E(kin)=52.678 temperature=2.418 | | Etotal =57.217 grad(E)=0.203 E(BOND)=46.398 E(ANGL)=44.591 | | E(DIHE)=6.157 E(IMPR)=8.732 E(VDW )=24.995 E(ELEC)=23.273 | | E(HARM)=0.000 E(CDIH)=5.643 E(NCS )=0.000 E(NOE )=6.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2256.831 E(kin)=10903.823 temperature=500.484 | | Etotal =-13160.654 grad(E)=35.932 E(BOND)=3517.862 E(ANGL)=3206.024 | | E(DIHE)=2660.805 E(IMPR)=303.595 E(VDW )=423.246 E(ELEC)=-23415.863 | | E(HARM)=0.000 E(CDIH)=29.156 E(NCS )=0.000 E(NOE )=114.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=729.617 E(kin)=71.487 temperature=3.281 | | Etotal =725.386 grad(E)=0.688 E(BOND)=123.397 E(ANGL)=63.331 | | E(DIHE)=88.019 E(IMPR)=16.510 E(VDW )=156.525 E(ELEC)=486.540 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=12.494 | | 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 940685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2859.014 E(kin)=10903.045 temperature=500.448 | | Etotal =-13762.059 grad(E)=35.741 E(BOND)=3441.692 E(ANGL)=3117.986 | | E(DIHE)=2634.304 E(IMPR)=305.798 E(VDW )=383.829 E(ELEC)=-23806.222 | | E(HARM)=0.000 E(CDIH)=35.829 E(NCS )=0.000 E(NOE )=124.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2856.099 E(kin)=10900.472 temperature=500.330 | | Etotal =-13756.571 grad(E)=35.535 E(BOND)=3437.735 E(ANGL)=3179.864 | | E(DIHE)=2615.210 E(IMPR)=305.080 E(VDW )=283.561 E(ELEC)=-23721.655 | | E(HARM)=0.000 E(CDIH)=30.899 E(NCS )=0.000 E(NOE )=112.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.532 E(kin)=44.747 temperature=2.054 | | Etotal =44.106 grad(E)=0.199 E(BOND)=38.863 E(ANGL)=51.094 | | E(DIHE)=13.205 E(IMPR)=6.660 E(VDW )=29.599 E(ELEC)=34.932 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=6.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2279.879 E(kin)=10903.694 temperature=500.478 | | Etotal =-13183.574 grad(E)=35.917 E(BOND)=3514.780 E(ANGL)=3205.018 | | E(DIHE)=2659.052 E(IMPR)=303.653 E(VDW )=417.874 E(ELEC)=-23427.624 | | E(HARM)=0.000 E(CDIH)=29.223 E(NCS )=0.000 E(NOE )=114.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=724.681 E(kin)=70.649 temperature=3.243 | | Etotal =720.524 grad(E)=0.680 E(BOND)=122.216 E(ANGL)=63.105 | | E(DIHE)=86.793 E(IMPR)=16.245 E(VDW )=155.926 E(ELEC)=480.751 | | E(HARM)=0.000 E(CDIH)=6.384 E(NCS )=0.000 E(NOE )=12.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2957.641 E(kin)=10841.248 temperature=497.612 | | Etotal =-13798.890 grad(E)=35.523 E(BOND)=3478.798 E(ANGL)=3147.923 | | E(DIHE)=2618.590 E(IMPR)=292.014 E(VDW )=319.714 E(ELEC)=-23812.511 | | E(HARM)=0.000 E(CDIH)=31.860 E(NCS )=0.000 E(NOE )=124.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2947.768 E(kin)=10903.920 temperature=500.488 | | Etotal =-13851.689 grad(E)=35.498 E(BOND)=3428.717 E(ANGL)=3156.400 | | E(DIHE)=2631.616 E(IMPR)=306.203 E(VDW )=292.662 E(ELEC)=-23801.421 | | E(HARM)=0.000 E(CDIH)=30.447 E(NCS )=0.000 E(NOE )=103.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.160 E(kin)=43.033 temperature=1.975 | | Etotal =41.023 grad(E)=0.163 E(BOND)=45.574 E(ANGL)=33.434 | | E(DIHE)=8.158 E(IMPR)=7.529 E(VDW )=40.443 E(ELEC)=48.158 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=8.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2304.616 E(kin)=10903.703 temperature=500.478 | | Etotal =-13208.319 grad(E)=35.901 E(BOND)=3511.592 E(ANGL)=3203.217 | | E(DIHE)=2658.036 E(IMPR)=303.747 E(VDW )=413.236 E(ELEC)=-23441.468 | | E(HARM)=0.000 E(CDIH)=29.268 E(NCS )=0.000 E(NOE )=114.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=722.255 E(kin)=69.821 temperature=3.205 | | Etotal =718.269 grad(E)=0.673 E(BOND)=121.345 E(ANGL)=62.932 | | E(DIHE)=85.342 E(IMPR)=16.014 E(VDW )=155.024 E(ELEC)=477.107 | | E(HARM)=0.000 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=12.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2981.597 E(kin)=10929.000 temperature=501.639 | | Etotal =-13910.598 grad(E)=35.132 E(BOND)=3419.485 E(ANGL)=3064.906 | | E(DIHE)=2596.814 E(IMPR)=295.585 E(VDW )=322.760 E(ELEC)=-23756.148 | | E(HARM)=0.000 E(CDIH)=33.825 E(NCS )=0.000 E(NOE )=112.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2947.716 E(kin)=10896.534 temperature=500.149 | | Etotal =-13844.250 grad(E)=35.450 E(BOND)=3433.466 E(ANGL)=3127.900 | | E(DIHE)=2610.764 E(IMPR)=299.398 E(VDW )=302.893 E(ELEC)=-23757.403 | | E(HARM)=0.000 E(CDIH)=29.621 E(NCS )=0.000 E(NOE )=109.112 | | 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)=17.921 E(kin)=54.991 temperature=2.524 | | Etotal =60.201 grad(E)=0.316 E(BOND)=56.267 E(ANGL)=40.220 | | E(DIHE)=10.580 E(IMPR)=7.372 E(VDW )=15.351 E(ELEC)=29.205 | | E(HARM)=0.000 E(CDIH)=5.470 E(NCS )=0.000 E(NOE )=8.843 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2327.584 E(kin)=10903.446 temperature=500.466 | | Etotal =-13231.030 grad(E)=35.885 E(BOND)=3508.802 E(ANGL)=3200.527 | | E(DIHE)=2656.347 E(IMPR)=303.592 E(VDW )=409.295 E(ELEC)=-23452.751 | | E(HARM)=0.000 E(CDIH)=29.281 E(NCS )=0.000 E(NOE )=113.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=719.220 E(kin)=69.359 temperature=3.184 | | Etotal =715.221 grad(E)=0.668 E(BOND)=120.508 E(ANGL)=63.813 | | E(DIHE)=84.286 E(IMPR)=15.808 E(VDW )=153.629 E(ELEC)=472.196 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=12.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2839.670 E(kin)=10960.369 temperature=503.079 | | Etotal =-13800.039 grad(E)=35.380 E(BOND)=3444.094 E(ANGL)=3090.597 | | E(DIHE)=2610.781 E(IMPR)=311.640 E(VDW )=252.740 E(ELEC)=-23654.827 | | E(HARM)=0.000 E(CDIH)=26.061 E(NCS )=0.000 E(NOE )=118.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2887.943 E(kin)=10877.128 temperature=499.258 | | Etotal =-13765.071 grad(E)=35.486 E(BOND)=3447.707 E(ANGL)=3172.355 | | E(DIHE)=2596.734 E(IMPR)=319.181 E(VDW )=239.755 E(ELEC)=-23678.278 | | E(HARM)=0.000 E(CDIH)=27.540 E(NCS )=0.000 E(NOE )=109.936 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.465 E(kin)=46.385 temperature=2.129 | | Etotal =73.159 grad(E)=0.227 E(BOND)=43.701 E(ANGL)=46.052 | | E(DIHE)=14.543 E(IMPR)=10.005 E(VDW )=33.154 E(ELEC)=48.991 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=9.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2346.907 E(kin)=10902.539 temperature=500.425 | | Etotal =-13249.446 grad(E)=35.871 E(BOND)=3506.695 E(ANGL)=3199.556 | | E(DIHE)=2654.292 E(IMPR)=304.129 E(VDW )=403.449 E(ELEC)=-23460.528 | | E(HARM)=0.000 E(CDIH)=29.221 E(NCS )=0.000 E(NOE )=113.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=714.169 E(kin)=68.862 temperature=3.161 | | Etotal =709.635 grad(E)=0.662 E(BOND)=119.212 E(ANGL)=63.492 | | E(DIHE)=83.575 E(IMPR)=15.900 E(VDW )=154.217 E(ELEC)=465.894 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=12.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 941449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941218 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2873.598 E(kin)=10889.437 temperature=499.823 | | Etotal =-13763.035 grad(E)=35.566 E(BOND)=3370.265 E(ANGL)=3184.803 | | E(DIHE)=2555.400 E(IMPR)=299.268 E(VDW )=186.888 E(ELEC)=-23514.314 | | E(HARM)=0.000 E(CDIH)=26.574 E(NCS )=0.000 E(NOE )=128.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2814.969 E(kin)=10896.696 temperature=500.157 | | Etotal =-13711.664 grad(E)=35.603 E(BOND)=3465.013 E(ANGL)=3172.479 | | E(DIHE)=2587.260 E(IMPR)=307.372 E(VDW )=244.405 E(ELEC)=-23644.091 | | E(HARM)=0.000 E(CDIH)=30.896 E(NCS )=0.000 E(NOE )=125.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.983 E(kin)=74.723 temperature=3.430 | | Etotal =95.361 grad(E)=0.239 E(BOND)=47.855 E(ANGL)=62.073 | | E(DIHE)=19.467 E(IMPR)=6.564 E(VDW )=47.770 E(ELEC)=42.801 | | E(HARM)=0.000 E(CDIH)=6.748 E(NCS )=0.000 E(NOE )=8.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2362.509 E(kin)=10902.344 temperature=500.416 | | Etotal =-13264.853 grad(E)=35.863 E(BOND)=3505.306 E(ANGL)=3198.653 | | E(DIHE)=2652.057 E(IMPR)=304.237 E(VDW )=398.148 E(ELEC)=-23466.647 | | E(HARM)=0.000 E(CDIH)=29.276 E(NCS )=0.000 E(NOE )=114.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=707.277 E(kin)=69.073 temperature=3.170 | | Etotal =702.839 grad(E)=0.654 E(BOND)=117.771 E(ANGL)=63.631 | | E(DIHE)=83.123 E(IMPR)=15.689 E(VDW )=154.535 E(ELEC)=459.313 | | E(HARM)=0.000 E(CDIH)=6.304 E(NCS )=0.000 E(NOE )=12.290 | | 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 941165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2857.361 E(kin)=10901.341 temperature=500.370 | | Etotal =-13758.702 grad(E)=35.596 E(BOND)=3447.697 E(ANGL)=3172.956 | | E(DIHE)=2576.332 E(IMPR)=288.045 E(VDW )=156.006 E(ELEC)=-23504.420 | | E(HARM)=0.000 E(CDIH)=15.948 E(NCS )=0.000 E(NOE )=88.735 | | 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)=-2850.733 E(kin)=10891.639 temperature=499.924 | | Etotal =-13742.372 grad(E)=35.586 E(BOND)=3460.822 E(ANGL)=3158.681 | | E(DIHE)=2565.531 E(IMPR)=304.131 E(VDW )=195.334 E(ELEC)=-23562.883 | | E(HARM)=0.000 E(CDIH)=29.359 E(NCS )=0.000 E(NOE )=106.653 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.540 E(kin)=55.669 temperature=2.555 | | Etotal =67.509 grad(E)=0.245 E(BOND)=43.871 E(ANGL)=38.836 | | E(DIHE)=11.766 E(IMPR)=7.338 E(VDW )=20.799 E(ELEC)=52.136 | | E(HARM)=0.000 E(CDIH)=8.056 E(NCS )=0.000 E(NOE )=10.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2378.258 E(kin)=10901.999 temperature=500.400 | | Etotal =-13280.257 grad(E)=35.854 E(BOND)=3503.871 E(ANGL)=3197.364 | | E(DIHE)=2649.266 E(IMPR)=304.234 E(VDW )=391.605 E(ELEC)=-23469.751 | | E(HARM)=0.000 E(CDIH)=29.279 E(NCS )=0.000 E(NOE )=113.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=701.146 E(kin)=68.708 temperature=3.154 | | Etotal =696.644 grad(E)=0.647 E(BOND)=116.389 E(ANGL)=63.379 | | E(DIHE)=83.215 E(IMPR)=15.491 E(VDW )=156.233 E(ELEC)=452.261 | | E(HARM)=0.000 E(CDIH)=6.368 E(NCS )=0.000 E(NOE )=12.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 940378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2773.482 E(kin)=10834.873 temperature=497.319 | | Etotal =-13608.355 grad(E)=35.833 E(BOND)=3448.074 E(ANGL)=3219.460 | | E(DIHE)=2581.503 E(IMPR)=302.561 E(VDW )=100.607 E(ELEC)=-23398.749 | | E(HARM)=0.000 E(CDIH)=20.056 E(NCS )=0.000 E(NOE )=118.133 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2867.474 E(kin)=10882.512 temperature=499.506 | | Etotal =-13749.986 grad(E)=35.647 E(BOND)=3460.111 E(ANGL)=3175.425 | | E(DIHE)=2572.632 E(IMPR)=297.527 E(VDW )=106.444 E(ELEC)=-23497.610 | | E(HARM)=0.000 E(CDIH)=30.081 E(NCS )=0.000 E(NOE )=105.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.361 E(kin)=49.397 temperature=2.267 | | Etotal =69.544 grad(E)=0.211 E(BOND)=40.097 E(ANGL)=38.299 | | E(DIHE)=11.734 E(IMPR)=5.514 E(VDW )=29.587 E(ELEC)=47.948 | | E(HARM)=0.000 E(CDIH)=6.849 E(NCS )=0.000 E(NOE )=6.858 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2393.546 E(kin)=10901.390 temperature=500.372 | | Etotal =-13294.936 grad(E)=35.847 E(BOND)=3502.503 E(ANGL)=3196.678 | | E(DIHE)=2646.871 E(IMPR)=304.024 E(VDW )=382.694 E(ELEC)=-23470.622 | | E(HARM)=0.000 E(CDIH)=29.304 E(NCS )=0.000 E(NOE )=113.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=695.368 E(kin)=68.272 temperature=3.134 | | Etotal =690.636 grad(E)=0.639 E(BOND)=115.028 E(ANGL)=62.863 | | E(DIHE)=83.008 E(IMPR)=15.322 E(VDW )=161.664 E(ELEC)=445.245 | | E(HARM)=0.000 E(CDIH)=6.385 E(NCS )=0.000 E(NOE )=12.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 939429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2776.909 E(kin)=10957.167 temperature=502.932 | | Etotal =-13734.077 grad(E)=35.553 E(BOND)=3384.433 E(ANGL)=3190.487 | | E(DIHE)=2606.593 E(IMPR)=310.084 E(VDW )=150.050 E(ELEC)=-23512.001 | | E(HARM)=0.000 E(CDIH)=21.858 E(NCS )=0.000 E(NOE )=114.419 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2725.583 E(kin)=10896.451 temperature=500.145 | | Etotal =-13622.034 grad(E)=35.755 E(BOND)=3472.909 E(ANGL)=3188.004 | | E(DIHE)=2591.453 E(IMPR)=311.612 E(VDW )=154.118 E(ELEC)=-23480.164 | | E(HARM)=0.000 E(CDIH)=29.569 E(NCS )=0.000 E(NOE )=110.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.464 E(kin)=69.763 temperature=3.202 | | Etotal =79.198 grad(E)=0.307 E(BOND)=43.012 E(ANGL)=50.138 | | E(DIHE)=10.063 E(IMPR)=8.562 E(VDW )=23.974 E(ELEC)=41.950 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=8.410 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2403.608 E(kin)=10901.240 temperature=500.365 | | Etotal =-13304.848 grad(E)=35.844 E(BOND)=3501.607 E(ANGL)=3196.415 | | E(DIHE)=2645.192 E(IMPR)=304.254 E(VDW )=375.767 E(ELEC)=-23470.911 | | E(HARM)=0.000 E(CDIH)=29.312 E(NCS )=0.000 E(NOE )=113.516 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=687.149 E(kin)=68.322 temperature=3.136 | | Etotal =682.538 grad(E)=0.632 E(BOND)=113.632 E(ANGL)=62.533 | | E(DIHE)=82.310 E(IMPR)=15.217 E(VDW )=164.000 E(ELEC)=438.511 | | E(HARM)=0.000 E(CDIH)=6.385 E(NCS )=0.000 E(NOE )=12.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 939492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2733.568 E(kin)=11015.362 temperature=505.603 | | Etotal =-13748.930 grad(E)=35.744 E(BOND)=3404.742 E(ANGL)=3152.914 | | E(DIHE)=2597.971 E(IMPR)=313.990 E(VDW )=146.814 E(ELEC)=-23505.896 | | E(HARM)=0.000 E(CDIH)=30.814 E(NCS )=0.000 E(NOE )=109.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2674.857 E(kin)=10889.324 temperature=499.818 | | Etotal =-13564.180 grad(E)=35.881 E(BOND)=3487.003 E(ANGL)=3163.979 | | E(DIHE)=2605.723 E(IMPR)=297.774 E(VDW )=160.633 E(ELEC)=-23426.366 | | E(HARM)=0.000 E(CDIH)=31.704 E(NCS )=0.000 E(NOE )=115.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.978 E(kin)=66.718 temperature=3.062 | | Etotal =85.995 grad(E)=0.194 E(BOND)=41.946 E(ANGL)=44.752 | | E(DIHE)=7.556 E(IMPR)=7.417 E(VDW )=27.003 E(ELEC)=75.009 | | E(HARM)=0.000 E(CDIH)=7.293 E(NCS )=0.000 E(NOE )=7.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2411.585 E(kin)=10900.890 temperature=500.349 | | Etotal =-13312.475 grad(E)=35.845 E(BOND)=3501.177 E(ANGL)=3195.461 | | E(DIHE)=2644.031 E(IMPR)=304.064 E(VDW )=369.440 E(ELEC)=-23469.601 | | E(HARM)=0.000 E(CDIH)=29.383 E(NCS )=0.000 E(NOE )=113.570 | | 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 1700 steps ----------------------- | E(kin)+E(total)=678.624 E(kin)=68.305 temperature=3.135 | | Etotal =674.013 grad(E)=0.623 E(BOND)=112.206 E(ANGL)=62.324 | | E(DIHE)=81.374 E(IMPR)=15.086 E(VDW )=165.673 E(ELEC)=432.271 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=12.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 939834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2817.852 E(kin)=10933.782 temperature=501.859 | | Etotal =-13751.633 grad(E)=35.668 E(BOND)=3441.498 E(ANGL)=3181.475 | | E(DIHE)=2529.704 E(IMPR)=325.309 E(VDW )=154.248 E(ELEC)=-23532.300 | | E(HARM)=0.000 E(CDIH)=25.028 E(NCS )=0.000 E(NOE )=123.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2776.843 E(kin)=10901.076 temperature=500.358 | | Etotal =-13677.919 grad(E)=35.814 E(BOND)=3493.436 E(ANGL)=3176.820 | | E(DIHE)=2562.816 E(IMPR)=313.450 E(VDW )=195.060 E(ELEC)=-23563.775 | | E(HARM)=0.000 E(CDIH)=27.217 E(NCS )=0.000 E(NOE )=117.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.990 E(kin)=44.919 temperature=2.062 | | Etotal =47.675 grad(E)=0.128 E(BOND)=45.132 E(ANGL)=36.449 | | E(DIHE)=21.000 E(IMPR)=9.138 E(VDW )=30.497 E(ELEC)=57.365 | | E(HARM)=0.000 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=5.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2422.021 E(kin)=10900.895 temperature=500.349 | | Etotal =-13322.916 grad(E)=35.845 E(BOND)=3500.956 E(ANGL)=3194.929 | | E(DIHE)=2641.711 E(IMPR)=304.332 E(VDW )=364.458 E(ELEC)=-23472.292 | | E(HARM)=0.000 E(CDIH)=29.321 E(NCS )=0.000 E(NOE )=113.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=671.631 E(kin)=67.749 temperature=3.110 | | Etotal =667.148 grad(E)=0.615 E(BOND)=110.862 E(ANGL)=61.814 | | E(DIHE)=81.414 E(IMPR)=15.030 E(VDW )=165.933 E(ELEC)=426.450 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=11.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2815.270 E(kin)=10852.041 temperature=498.107 | | Etotal =-13667.311 grad(E)=35.717 E(BOND)=3427.888 E(ANGL)=3234.528 | | E(DIHE)=2575.435 E(IMPR)=317.769 E(VDW )=192.486 E(ELEC)=-23557.123 | | E(HARM)=0.000 E(CDIH)=26.546 E(NCS )=0.000 E(NOE )=115.161 | | 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)=-2820.239 E(kin)=10891.729 temperature=499.929 | | Etotal =-13711.967 grad(E)=35.754 E(BOND)=3472.939 E(ANGL)=3188.913 | | E(DIHE)=2553.931 E(IMPR)=317.904 E(VDW )=195.456 E(ELEC)=-23595.952 | | E(HARM)=0.000 E(CDIH)=32.985 E(NCS )=0.000 E(NOE )=121.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.016 E(kin)=52.454 temperature=2.408 | | Etotal =56.024 grad(E)=0.205 E(BOND)=46.062 E(ANGL)=45.570 | | E(DIHE)=12.003 E(IMPR)=5.649 E(VDW )=21.902 E(ELEC)=51.120 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=9.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2433.083 E(kin)=10900.640 temperature=500.338 | | Etotal =-13333.723 grad(E)=35.842 E(BOND)=3500.178 E(ANGL)=3194.762 | | E(DIHE)=2639.272 E(IMPR)=304.709 E(VDW )=359.763 E(ELEC)=-23475.727 | | E(HARM)=0.000 E(CDIH)=29.422 E(NCS )=0.000 E(NOE )=113.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=665.477 E(kin)=67.388 temperature=3.093 | | Etotal =660.982 grad(E)=0.607 E(BOND)=109.678 E(ANGL)=61.428 | | E(DIHE)=81.586 E(IMPR)=15.016 E(VDW )=165.993 E(ELEC)=421.062 | | E(HARM)=0.000 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=11.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2792.900 E(kin)=10862.463 temperature=498.585 | | Etotal =-13655.363 grad(E)=36.239 E(BOND)=3504.841 E(ANGL)=3209.426 | | E(DIHE)=2605.209 E(IMPR)=296.690 E(VDW )=221.254 E(ELEC)=-23641.434 | | E(HARM)=0.000 E(CDIH)=34.929 E(NCS )=0.000 E(NOE )=113.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2795.681 E(kin)=10892.848 temperature=499.980 | | Etotal =-13688.529 grad(E)=35.750 E(BOND)=3476.434 E(ANGL)=3168.275 | | E(DIHE)=2591.797 E(IMPR)=293.030 E(VDW )=197.739 E(ELEC)=-23550.464 | | E(HARM)=0.000 E(CDIH)=29.996 E(NCS )=0.000 E(NOE )=104.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.154 E(kin)=60.868 temperature=2.794 | | Etotal =60.967 grad(E)=0.182 E(BOND)=40.198 E(ANGL)=44.396 | | E(DIHE)=9.921 E(IMPR)=13.328 E(VDW )=22.321 E(ELEC)=50.773 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=7.406 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2442.883 E(kin)=10900.430 temperature=500.328 | | Etotal =-13343.313 grad(E)=35.840 E(BOND)=3499.536 E(ANGL)=3194.046 | | E(DIHE)=2637.989 E(IMPR)=304.393 E(VDW )=355.384 E(ELEC)=-23477.747 | | E(HARM)=0.000 E(CDIH)=29.438 E(NCS )=0.000 E(NOE )=113.648 | | 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 1850 steps ----------------------- | E(kin)+E(total)=659.066 E(kin)=67.232 temperature=3.086 | | Etotal =654.599 grad(E)=0.600 E(BOND)=108.455 E(ANGL)=61.182 | | E(DIHE)=80.860 E(IMPR)=15.092 E(VDW )=165.870 E(ELEC)=415.594 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=11.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2810.050 E(kin)=10908.500 temperature=500.698 | | Etotal =-13718.550 grad(E)=35.793 E(BOND)=3453.610 E(ANGL)=3202.108 | | E(DIHE)=2578.725 E(IMPR)=325.662 E(VDW )=172.002 E(ELEC)=-23562.619 | | E(HARM)=0.000 E(CDIH)=19.800 E(NCS )=0.000 E(NOE )=92.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2886.682 E(kin)=10894.343 temperature=500.049 | | Etotal =-13781.024 grad(E)=35.714 E(BOND)=3470.890 E(ANGL)=3168.562 | | E(DIHE)=2584.890 E(IMPR)=306.757 E(VDW )=194.196 E(ELEC)=-23636.159 | | E(HARM)=0.000 E(CDIH)=31.007 E(NCS )=0.000 E(NOE )=98.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.870 E(kin)=55.995 temperature=2.570 | | Etotal =63.091 grad(E)=0.156 E(BOND)=36.461 E(ANGL)=33.132 | | E(DIHE)=10.191 E(IMPR)=8.712 E(VDW )=18.873 E(ELEC)=36.983 | | E(HARM)=0.000 E(CDIH)=7.525 E(NCS )=0.000 E(NOE )=8.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2454.562 E(kin)=10900.270 temperature=500.321 | | Etotal =-13354.832 grad(E)=35.836 E(BOND)=3498.782 E(ANGL)=3193.375 | | E(DIHE)=2636.592 E(IMPR)=304.455 E(VDW )=351.142 E(ELEC)=-23481.915 | | E(HARM)=0.000 E(CDIH)=29.479 E(NCS )=0.000 E(NOE )=113.258 | | 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 1900 steps ----------------------- | E(kin)+E(total)=654.238 E(kin)=66.968 temperature=3.074 | | Etotal =649.798 grad(E)=0.593 E(BOND)=107.280 E(ANGL)=60.747 | | E(DIHE)=80.257 E(IMPR)=14.964 E(VDW )=165.722 E(ELEC)=410.916 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=12.105 | | 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 945392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2817.168 E(kin)=10972.035 temperature=503.615 | | Etotal =-13789.203 grad(E)=35.621 E(BOND)=3466.454 E(ANGL)=3159.792 | | E(DIHE)=2585.718 E(IMPR)=299.177 E(VDW )=13.163 E(ELEC)=-23449.159 | | E(HARM)=0.000 E(CDIH)=34.140 E(NCS )=0.000 E(NOE )=101.513 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2825.976 E(kin)=10895.437 temperature=500.099 | | Etotal =-13721.414 grad(E)=35.799 E(BOND)=3471.639 E(ANGL)=3180.785 | | E(DIHE)=2583.256 E(IMPR)=309.789 E(VDW )=131.548 E(ELEC)=-23532.489 | | E(HARM)=0.000 E(CDIH)=28.666 E(NCS )=0.000 E(NOE )=105.391 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.172 E(kin)=47.850 temperature=2.196 | | Etotal =49.038 grad(E)=0.127 E(BOND)=30.978 E(ANGL)=40.899 | | E(DIHE)=7.432 E(IMPR)=11.934 E(VDW )=49.545 E(ELEC)=82.270 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=7.510 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2464.085 E(kin)=10900.146 temperature=500.315 | | Etotal =-13364.231 grad(E)=35.835 E(BOND)=3498.086 E(ANGL)=3193.052 | | E(DIHE)=2635.224 E(IMPR)=304.592 E(VDW )=345.512 E(ELEC)=-23483.212 | | E(HARM)=0.000 E(CDIH)=29.458 E(NCS )=0.000 E(NOE )=113.056 | | 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 1950 steps ----------------------- | E(kin)+E(total)=648.471 E(kin)=66.551 temperature=3.055 | | Etotal =644.073 grad(E)=0.585 E(BOND)=106.099 E(ANGL)=60.353 | | E(DIHE)=79.678 E(IMPR)=14.918 E(VDW )=167.414 E(ELEC)=405.907 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=12.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2845.788 E(kin)=11010.433 temperature=505.377 | | Etotal =-13856.221 grad(E)=35.364 E(BOND)=3437.603 E(ANGL)=3155.344 | | E(DIHE)=2590.212 E(IMPR)=306.737 E(VDW )=116.307 E(ELEC)=-23587.847 | | E(HARM)=0.000 E(CDIH)=32.036 E(NCS )=0.000 E(NOE )=93.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2886.112 E(kin)=10897.051 temperature=500.173 | | Etotal =-13783.163 grad(E)=35.779 E(BOND)=3465.448 E(ANGL)=3164.590 | | E(DIHE)=2580.658 E(IMPR)=306.971 E(VDW )=112.856 E(ELEC)=-23546.515 | | E(HARM)=0.000 E(CDIH)=29.387 E(NCS )=0.000 E(NOE )=103.442 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.943 E(kin)=63.891 temperature=2.933 | | Etotal =71.077 grad(E)=0.256 E(BOND)=44.412 E(ANGL)=35.735 | | E(DIHE)=3.302 E(IMPR)=8.305 E(VDW )=57.488 E(ELEC)=41.843 | | E(HARM)=0.000 E(CDIH)=6.389 E(NCS )=0.000 E(NOE )=7.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2474.636 E(kin)=10900.068 temperature=500.311 | | Etotal =-13374.704 grad(E)=35.834 E(BOND)=3497.270 E(ANGL)=3192.341 | | E(DIHE)=2633.860 E(IMPR)=304.652 E(VDW )=339.695 E(ELEC)=-23484.795 | | E(HARM)=0.000 E(CDIH)=29.457 E(NCS )=0.000 E(NOE )=112.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=643.731 E(kin)=66.487 temperature=3.052 | | Etotal =639.424 grad(E)=0.580 E(BOND)=105.123 E(ANGL)=60.025 | | E(DIHE)=79.137 E(IMPR)=14.794 E(VDW )=169.495 E(ELEC)=400.977 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=12.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7309 SELRPN: 0 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : 0.04995 -0.05101 -0.01451 ang. mom. [amu A/ps] :-130500.46845 166820.34014 17767.85511 kin. ener. [Kcal/mol] : 2.31802 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 20833 exclusions, 7575 interactions(1-4) and 13258 GB exclusions NBONDS: found 945558 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)=-1000.544 E(kin)=10987.398 temperature=504.320 | | Etotal =-11987.942 grad(E)=34.819 E(BOND)=3365.967 E(ANGL)=3245.756 | | E(DIHE)=4317.021 E(IMPR)=429.432 E(VDW )=116.307 E(ELEC)=-23587.847 | | E(HARM)=0.000 E(CDIH)=32.036 E(NCS )=0.000 E(NOE )=93.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1130.053 E(kin)=10755.332 temperature=493.668 | | Etotal =-11885.385 grad(E)=36.021 E(BOND)=3573.406 E(ANGL)=3189.592 | | E(DIHE)=4107.238 E(IMPR)=356.380 E(VDW )=94.477 E(ELEC)=-23356.832 | | E(HARM)=0.000 E(CDIH)=25.495 E(NCS )=0.000 E(NOE )=124.861 | | 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)=-1018.103 E(kin)=10907.218 temperature=500.640 | | Etotal =-11925.321 grad(E)=36.158 E(BOND)=3520.120 E(ANGL)=3240.264 | | E(DIHE)=4160.792 E(IMPR)=375.402 E(VDW )=63.344 E(ELEC)=-23424.245 | | E(HARM)=0.000 E(CDIH)=28.633 E(NCS )=0.000 E(NOE )=110.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.867 E(kin)=120.632 temperature=5.537 | | Etotal =161.729 grad(E)=0.684 E(BOND)=78.823 E(ANGL)=61.240 | | E(DIHE)=57.609 E(IMPR)=18.042 E(VDW )=37.367 E(ELEC)=59.241 | | E(HARM)=0.000 E(CDIH)=4.651 E(NCS )=0.000 E(NOE )=14.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1039.644 E(kin)=10970.462 temperature=503.542 | | Etotal =-12010.106 grad(E)=35.829 E(BOND)=3444.489 E(ANGL)=3226.044 | | E(DIHE)=4079.982 E(IMPR)=351.816 E(VDW )=157.770 E(ELEC)=-23400.389 | | E(HARM)=0.000 E(CDIH)=29.814 E(NCS )=0.000 E(NOE )=100.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1047.232 E(kin)=10887.665 temperature=499.742 | | Etotal =-11934.898 grad(E)=36.150 E(BOND)=3514.308 E(ANGL)=3223.292 | | E(DIHE)=4078.741 E(IMPR)=347.350 E(VDW )=121.828 E(ELEC)=-23365.520 | | E(HARM)=0.000 E(CDIH)=30.222 E(NCS )=0.000 E(NOE )=114.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.287 E(kin)=76.625 temperature=3.517 | | Etotal =82.683 grad(E)=0.445 E(BOND)=53.312 E(ANGL)=55.957 | | E(DIHE)=10.032 E(IMPR)=6.554 E(VDW )=33.825 E(ELEC)=43.481 | | E(HARM)=0.000 E(CDIH)=6.132 E(NCS )=0.000 E(NOE )=5.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1032.668 E(kin)=10897.442 temperature=500.191 | | Etotal =-11930.110 grad(E)=36.154 E(BOND)=3517.214 E(ANGL)=3231.778 | | E(DIHE)=4119.767 E(IMPR)=361.376 E(VDW )=92.586 E(ELEC)=-23394.883 | | E(HARM)=0.000 E(CDIH)=29.427 E(NCS )=0.000 E(NOE )=112.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=78.075 E(kin)=101.525 temperature=4.660 | | Etotal =128.527 grad(E)=0.577 E(BOND)=67.350 E(ANGL)=59.269 | | E(DIHE)=58.248 E(IMPR)=19.519 E(VDW )=46.101 E(ELEC)=59.684 | | E(HARM)=0.000 E(CDIH)=5.500 E(NCS )=0.000 E(NOE )=11.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1214.561 E(kin)=10894.900 temperature=500.074 | | Etotal =-12109.461 grad(E)=36.079 E(BOND)=3472.669 E(ANGL)=3173.218 | | E(DIHE)=4116.033 E(IMPR)=348.218 E(VDW )=194.133 E(ELEC)=-23558.192 | | E(HARM)=0.000 E(CDIH)=28.624 E(NCS )=0.000 E(NOE )=115.835 | | 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)=-1134.214 E(kin)=10915.083 temperature=501.001 | | Etotal =-12049.296 grad(E)=36.089 E(BOND)=3516.621 E(ANGL)=3206.841 | | E(DIHE)=4084.536 E(IMPR)=346.058 E(VDW )=197.970 E(ELEC)=-23536.078 | | E(HARM)=0.000 E(CDIH)=29.230 E(NCS )=0.000 E(NOE )=105.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.484 E(kin)=57.452 temperature=2.637 | | Etotal =84.536 grad(E)=0.222 E(BOND)=48.959 E(ANGL)=68.082 | | E(DIHE)=13.294 E(IMPR)=8.338 E(VDW )=19.214 E(ELEC)=77.314 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=8.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1066.516 E(kin)=10903.322 temperature=500.461 | | Etotal =-11969.838 grad(E)=36.132 E(BOND)=3517.017 E(ANGL)=3223.465 | | E(DIHE)=4108.023 E(IMPR)=356.270 E(VDW )=127.714 E(ELEC)=-23441.948 | | E(HARM)=0.000 E(CDIH)=29.362 E(NCS )=0.000 E(NOE )=110.259 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=88.987 E(kin)=89.671 temperature=4.116 | | Etotal =128.654 grad(E)=0.489 E(BOND)=61.832 E(ANGL)=63.444 | | E(DIHE)=50.957 E(IMPR)=18.147 E(VDW )=63.308 E(ELEC)=93.795 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=10.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1211.322 E(kin)=10879.316 temperature=499.359 | | Etotal =-12090.638 grad(E)=36.455 E(BOND)=3457.777 E(ANGL)=3205.233 | | E(DIHE)=4045.848 E(IMPR)=339.737 E(VDW )=201.698 E(ELEC)=-23491.302 | | E(HARM)=0.000 E(CDIH)=33.859 E(NCS )=0.000 E(NOE )=116.512 | | 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)=-1236.194 E(kin)=10894.559 temperature=500.058 | | Etotal =-12130.752 grad(E)=35.987 E(BOND)=3493.206 E(ANGL)=3180.129 | | E(DIHE)=4066.238 E(IMPR)=340.574 E(VDW )=207.408 E(ELEC)=-23554.942 | | E(HARM)=0.000 E(CDIH)=29.895 E(NCS )=0.000 E(NOE )=106.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.993 E(kin)=54.096 temperature=2.483 | | Etotal =59.383 grad(E)=0.321 E(BOND)=48.301 E(ANGL)=43.863 | | E(DIHE)=13.493 E(IMPR)=4.395 E(VDW )=23.875 E(ELEC)=42.686 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=8.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1108.936 E(kin)=10901.131 temperature=500.360 | | Etotal =-12010.067 grad(E)=36.096 E(BOND)=3511.064 E(ANGL)=3212.631 | | E(DIHE)=4097.577 E(IMPR)=352.346 E(VDW )=147.637 E(ELEC)=-23470.196 | | E(HARM)=0.000 E(CDIH)=29.495 E(NCS )=0.000 E(NOE )=109.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.992 E(kin)=82.321 temperature=3.779 | | Etotal =134.723 grad(E)=0.457 E(BOND)=59.640 E(ANGL)=62.064 | | E(DIHE)=48.170 E(IMPR)=17.263 E(VDW )=65.873 E(ELEC)=97.199 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=10.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.02162 0.06003 0.02877 ang. mom. [amu A/ps] : 245882.64595 -91686.63130 325657.43737 kin. ener. [Kcal/mol] : 2.13912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-1595.218 E(kin)=10345.267 temperature=474.846 | | Etotal =-11940.485 grad(E)=35.880 E(BOND)=3383.454 E(ANGL)=3293.814 | | E(DIHE)=4045.848 E(IMPR)=475.632 E(VDW )=201.698 E(ELEC)=-23491.302 | | E(HARM)=0.000 E(CDIH)=33.859 E(NCS )=0.000 E(NOE )=116.512 | | 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 947539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2133.785 E(kin)=10403.111 temperature=477.501 | | Etotal =-12536.896 grad(E)=34.685 E(BOND)=3318.918 E(ANGL)=3039.118 | | E(DIHE)=4046.920 E(IMPR)=375.920 E(VDW )=238.750 E(ELEC)=-23709.271 | | E(HARM)=0.000 E(CDIH)=23.015 E(NCS )=0.000 E(NOE )=129.734 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1968.192 E(kin)=10414.307 temperature=478.015 | | Etotal =-12382.499 grad(E)=35.111 E(BOND)=3385.125 E(ANGL)=3089.945 | | E(DIHE)=4052.185 E(IMPR)=405.197 E(VDW )=237.834 E(ELEC)=-23695.778 | | E(HARM)=0.000 E(CDIH)=26.977 E(NCS )=0.000 E(NOE )=116.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.704 E(kin)=85.837 temperature=3.940 | | Etotal =148.260 grad(E)=0.427 E(BOND)=58.530 E(ANGL)=68.841 | | E(DIHE)=13.843 E(IMPR)=22.342 E(VDW )=64.174 E(ELEC)=76.358 | | E(HARM)=0.000 E(CDIH)=6.237 E(NCS )=0.000 E(NOE )=15.575 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 947870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2204.421 E(kin)=10397.676 temperature=477.252 | | Etotal =-12602.097 grad(E)=34.370 E(BOND)=3319.227 E(ANGL)=3007.302 | | E(DIHE)=4060.137 E(IMPR)=408.035 E(VDW )=323.711 E(ELEC)=-23882.436 | | E(HARM)=0.000 E(CDIH)=37.339 E(NCS )=0.000 E(NOE )=124.587 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2225.082 E(kin)=10355.643 temperature=475.322 | | Etotal =-12580.725 grad(E)=34.910 E(BOND)=3365.929 E(ANGL)=3042.152 | | E(DIHE)=4060.425 E(IMPR)=391.603 E(VDW )=252.133 E(ELEC)=-23833.959 | | E(HARM)=0.000 E(CDIH)=25.056 E(NCS )=0.000 E(NOE )=115.936 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.022 E(kin)=78.848 temperature=3.619 | | Etotal =88.023 grad(E)=0.434 E(BOND)=58.659 E(ANGL)=58.344 | | E(DIHE)=10.175 E(IMPR)=13.074 E(VDW )=38.744 E(ELEC)=43.164 | | E(HARM)=0.000 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=10.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2096.637 E(kin)=10384.975 temperature=476.669 | | Etotal =-12481.612 grad(E)=35.010 E(BOND)=3375.527 E(ANGL)=3066.049 | | E(DIHE)=4056.305 E(IMPR)=398.400 E(VDW )=244.984 E(ELEC)=-23764.868 | | E(HARM)=0.000 E(CDIH)=26.016 E(NCS )=0.000 E(NOE )=115.975 | | 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 100 steps ----------------------- | E(kin)+E(total)=179.503 E(kin)=87.481 temperature=4.015 | | Etotal =157.124 grad(E)=0.442 E(BOND)=59.375 E(ANGL)=68.136 | | E(DIHE)=12.828 E(IMPR)=19.526 E(VDW )=53.487 E(ELEC)=92.846 | | E(HARM)=0.000 E(CDIH)=5.777 E(NCS )=0.000 E(NOE )=13.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2275.565 E(kin)=10490.341 temperature=481.505 | | Etotal =-12765.906 grad(E)=34.290 E(BOND)=3227.819 E(ANGL)=3033.609 | | E(DIHE)=4092.781 E(IMPR)=373.732 E(VDW )=62.600 E(ELEC)=-23684.893 | | E(HARM)=0.000 E(CDIH)=22.811 E(NCS )=0.000 E(NOE )=105.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2212.219 E(kin)=10360.019 temperature=475.523 | | Etotal =-12572.238 grad(E)=34.952 E(BOND)=3362.191 E(ANGL)=3064.413 | | E(DIHE)=4067.088 E(IMPR)=401.789 E(VDW )=191.464 E(ELEC)=-23795.838 | | E(HARM)=0.000 E(CDIH)=30.803 E(NCS )=0.000 E(NOE )=105.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.042 E(kin)=68.042 temperature=3.123 | | Etotal =83.425 grad(E)=0.332 E(BOND)=62.678 E(ANGL)=49.494 | | E(DIHE)=15.872 E(IMPR)=16.262 E(VDW )=80.261 E(ELEC)=53.959 | | E(HARM)=0.000 E(CDIH)=7.765 E(NCS )=0.000 E(NOE )=7.478 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2135.164 E(kin)=10376.656 temperature=476.287 | | Etotal =-12511.821 grad(E)=34.991 E(BOND)=3371.082 E(ANGL)=3065.504 | | E(DIHE)=4059.899 E(IMPR)=399.529 E(VDW )=227.144 E(ELEC)=-23775.191 | | E(HARM)=0.000 E(CDIH)=27.612 E(NCS )=0.000 E(NOE )=112.601 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=158.511 E(kin)=82.363 temperature=3.780 | | Etotal =143.540 grad(E)=0.410 E(BOND)=60.822 E(ANGL)=62.547 | | E(DIHE)=14.816 E(IMPR)=18.571 E(VDW )=68.491 E(ELEC)=83.250 | | E(HARM)=0.000 E(CDIH)=6.888 E(NCS )=0.000 E(NOE )=12.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2182.910 E(kin)=10464.013 temperature=480.297 | | Etotal =-12646.922 grad(E)=34.807 E(BOND)=3327.723 E(ANGL)=3021.275 | | E(DIHE)=4067.004 E(IMPR)=385.093 E(VDW )=137.167 E(ELEC)=-23702.571 | | E(HARM)=0.000 E(CDIH)=27.428 E(NCS )=0.000 E(NOE )=89.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.353 E(kin)=10339.532 temperature=474.583 | | Etotal =-12549.885 grad(E)=34.969 E(BOND)=3357.126 E(ANGL)=3048.850 | | E(DIHE)=4089.776 E(IMPR)=374.645 E(VDW )=118.337 E(ELEC)=-23665.616 | | E(HARM)=0.000 E(CDIH)=26.482 E(NCS )=0.000 E(NOE )=100.515 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.977 E(kin)=66.722 temperature=3.063 | | Etotal =74.398 grad(E)=0.193 E(BOND)=52.667 E(ANGL)=59.360 | | E(DIHE)=13.964 E(IMPR)=12.234 E(VDW )=38.930 E(ELEC)=34.018 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=10.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2153.962 E(kin)=10367.375 temperature=475.861 | | Etotal =-12521.337 grad(E)=34.985 E(BOND)=3367.593 E(ANGL)=3061.340 | | E(DIHE)=4067.369 E(IMPR)=393.308 E(VDW )=199.942 E(ELEC)=-23747.797 | | E(HARM)=0.000 E(CDIH)=27.329 E(NCS )=0.000 E(NOE )=109.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.367 E(kin)=80.368 temperature=3.689 | | Etotal =130.799 grad(E)=0.368 E(BOND)=59.198 E(ANGL)=62.185 | | E(DIHE)=19.513 E(IMPR)=20.302 E(VDW )=78.211 E(ELEC)=87.969 | | E(HARM)=0.000 E(CDIH)=6.504 E(NCS )=0.000 E(NOE )=13.174 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.02723 -0.00355 -0.03508 ang. mom. [amu A/ps] :-146504.33153 11802.84076 -57799.70033 kin. ener. [Kcal/mol] : 0.86673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-2553.692 E(kin)=9920.094 temperature=455.331 | | Etotal =-12473.785 grad(E)=34.345 E(BOND)=3255.956 E(ANGL)=3112.141 | | E(DIHE)=4067.004 E(IMPR)=539.130 E(VDW )=137.167 E(ELEC)=-23702.571 | | E(HARM)=0.000 E(CDIH)=27.428 E(NCS )=0.000 E(NOE )=89.960 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 947418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3166.912 E(kin)=9911.795 temperature=454.950 | | Etotal =-13078.707 grad(E)=33.881 E(BOND)=3249.405 E(ANGL)=2877.037 | | E(DIHE)=4043.699 E(IMPR)=456.559 E(VDW )=256.761 E(ELEC)=-24083.990 | | E(HARM)=0.000 E(CDIH)=14.009 E(NCS )=0.000 E(NOE )=107.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2951.912 E(kin)=9880.103 temperature=453.495 | | Etotal =-12832.015 grad(E)=34.259 E(BOND)=3266.291 E(ANGL)=2952.112 | | E(DIHE)=4069.539 E(IMPR)=444.124 E(VDW )=151.409 E(ELEC)=-23846.103 | | E(HARM)=0.000 E(CDIH)=26.220 E(NCS )=0.000 E(NOE )=104.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=201.629 E(kin)=61.262 temperature=2.812 | | Etotal =173.452 grad(E)=0.251 E(BOND)=48.549 E(ANGL)=64.352 | | E(DIHE)=11.145 E(IMPR)=26.601 E(VDW )=46.409 E(ELEC)=102.061 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=7.859 | | 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 949478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3397.299 E(kin)=9780.648 temperature=448.930 | | Etotal =-13177.947 grad(E)=33.941 E(BOND)=3238.287 E(ANGL)=2908.576 | | E(DIHE)=4026.741 E(IMPR)=420.319 E(VDW )=173.230 E(ELEC)=-24092.204 | | E(HARM)=0.000 E(CDIH)=18.943 E(NCS )=0.000 E(NOE )=128.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3309.623 E(kin)=9829.656 temperature=451.180 | | Etotal =-13139.278 grad(E)=33.930 E(BOND)=3228.135 E(ANGL)=2911.035 | | E(DIHE)=4044.712 E(IMPR)=424.279 E(VDW )=232.338 E(ELEC)=-24124.848 | | E(HARM)=0.000 E(CDIH)=26.181 E(NCS )=0.000 E(NOE )=118.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.925 E(kin)=55.902 temperature=2.566 | | Etotal =88.681 grad(E)=0.183 E(BOND)=46.440 E(ANGL)=48.764 | | E(DIHE)=16.734 E(IMPR)=14.973 E(VDW )=54.143 E(ELEC)=35.540 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=5.753 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3130.767 E(kin)=9854.879 temperature=452.337 | | Etotal =-12985.647 grad(E)=34.094 E(BOND)=3247.213 E(ANGL)=2931.573 | | E(DIHE)=4057.125 E(IMPR)=434.201 E(VDW )=191.874 E(ELEC)=-23985.476 | | E(HARM)=0.000 E(CDIH)=26.201 E(NCS )=0.000 E(NOE )=111.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=235.777 E(kin)=63.837 temperature=2.930 | | Etotal =206.344 grad(E)=0.275 E(BOND)=51.194 E(ANGL)=60.674 | | E(DIHE)=18.874 E(IMPR)=23.756 E(VDW )=64.653 E(ELEC)=158.948 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=9.998 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 951913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3442.465 E(kin)=9850.792 temperature=452.150 | | Etotal =-13293.257 grad(E)=33.749 E(BOND)=3160.456 E(ANGL)=2855.854 | | E(DIHE)=4029.330 E(IMPR)=422.658 E(VDW )=270.611 E(ELEC)=-24175.878 | | E(HARM)=0.000 E(CDIH)=19.104 E(NCS )=0.000 E(NOE )=124.608 | | 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)=-3406.070 E(kin)=9810.664 temperature=450.308 | | Etotal =-13216.734 grad(E)=33.841 E(BOND)=3228.080 E(ANGL)=2889.781 | | E(DIHE)=4040.218 E(IMPR)=423.272 E(VDW )=260.721 E(ELEC)=-24198.289 | | E(HARM)=0.000 E(CDIH)=27.139 E(NCS )=0.000 E(NOE )=112.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.729 E(kin)=50.412 temperature=2.314 | | Etotal =58.366 grad(E)=0.117 E(BOND)=36.598 E(ANGL)=45.178 | | E(DIHE)=9.326 E(IMPR)=8.860 E(VDW )=59.618 E(ELEC)=23.127 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=9.163 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3222.535 E(kin)=9840.141 temperature=451.661 | | Etotal =-13062.676 grad(E)=34.010 E(BOND)=3240.835 E(ANGL)=2917.642 | | E(DIHE)=4051.489 E(IMPR)=430.558 E(VDW )=214.823 E(ELEC)=-24056.414 | | E(HARM)=0.000 E(CDIH)=26.513 E(NCS )=0.000 E(NOE )=111.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.085 E(kin)=63.233 temperature=2.902 | | Etotal =203.440 grad(E)=0.263 E(BOND)=47.697 E(ANGL)=59.353 | | E(DIHE)=18.166 E(IMPR)=20.711 E(VDW )=70.886 E(ELEC)=164.577 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=9.733 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3534.837 E(kin)=9808.203 temperature=450.195 | | Etotal =-13343.039 grad(E)=33.853 E(BOND)=3213.601 E(ANGL)=2895.438 | | E(DIHE)=4063.789 E(IMPR)=414.650 E(VDW )=334.913 E(ELEC)=-24383.954 | | E(HARM)=0.000 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=103.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3536.535 E(kin)=9815.457 temperature=450.528 | | Etotal =-13351.992 grad(E)=33.764 E(BOND)=3199.948 E(ANGL)=2905.288 | | E(DIHE)=4044.671 E(IMPR)=418.993 E(VDW )=253.760 E(ELEC)=-24311.733 | | E(HARM)=0.000 E(CDIH)=23.638 E(NCS )=0.000 E(NOE )=113.444 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.374 E(kin)=56.728 temperature=2.604 | | Etotal =63.624 grad(E)=0.241 E(BOND)=41.257 E(ANGL)=39.804 | | E(DIHE)=11.030 E(IMPR)=9.588 E(VDW )=38.608 E(ELEC)=54.931 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=8.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3301.035 E(kin)=9833.970 temperature=451.378 | | Etotal =-13135.005 grad(E)=33.948 E(BOND)=3230.614 E(ANGL)=2914.554 | | E(DIHE)=4049.785 E(IMPR)=427.667 E(VDW )=224.557 E(ELEC)=-24120.244 | | E(HARM)=0.000 E(CDIH)=25.794 E(NCS )=0.000 E(NOE )=112.268 | | 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 200 steps ----------------------- | E(kin)+E(total)=244.481 E(kin)=62.590 temperature=2.873 | | Etotal =218.511 grad(E)=0.279 E(BOND)=49.450 E(ANGL)=55.378 | | E(DIHE)=16.930 E(IMPR)=19.229 E(VDW )=66.524 E(ELEC)=182.459 | | E(HARM)=0.000 E(CDIH)=6.027 E(NCS )=0.000 E(NOE )=9.438 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : 0.01110 -0.01408 -0.00165 ang. mom. [amu A/ps] : 231962.82158 117059.95400 -87388.24669 kin. ener. [Kcal/mol] : 0.14164 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-3880.104 E(kin)=9279.474 temperature=425.926 | | Etotal =-13159.578 grad(E)=33.481 E(BOND)=3147.866 E(ANGL)=2978.774 | | E(DIHE)=4063.789 E(IMPR)=580.509 E(VDW )=334.913 E(ELEC)=-24383.954 | | E(HARM)=0.000 E(CDIH)=15.010 E(NCS )=0.000 E(NOE )=103.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4531.184 E(kin)=9317.624 temperature=427.677 | | Etotal =-13848.809 grad(E)=32.832 E(BOND)=3072.092 E(ANGL)=2740.474 | | E(DIHE)=4049.863 E(IMPR)=467.983 E(VDW )=143.981 E(ELEC)=-24468.187 | | E(HARM)=0.000 E(CDIH)=26.086 E(NCS )=0.000 E(NOE )=118.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4258.919 E(kin)=9339.704 temperature=428.691 | | Etotal =-13598.623 grad(E)=32.961 E(BOND)=3129.934 E(ANGL)=2800.721 | | E(DIHE)=4063.484 E(IMPR)=493.262 E(VDW )=249.451 E(ELEC)=-24471.448 | | E(HARM)=0.000 E(CDIH)=23.324 E(NCS )=0.000 E(NOE )=112.648 | | 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)=208.933 E(kin)=65.286 temperature=2.997 | | Etotal =197.041 grad(E)=0.378 E(BOND)=62.246 E(ANGL)=55.021 | | E(DIHE)=15.595 E(IMPR)=26.641 E(VDW )=60.298 E(ELEC)=60.129 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=11.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4593.821 E(kin)=9240.188 temperature=424.123 | | Etotal =-13834.008 grad(E)=32.659 E(BOND)=3077.626 E(ANGL)=2807.622 | | E(DIHE)=4055.004 E(IMPR)=463.857 E(VDW )=299.824 E(ELEC)=-24672.894 | | E(HARM)=0.000 E(CDIH)=23.114 E(NCS )=0.000 E(NOE )=111.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4601.066 E(kin)=9265.412 temperature=425.281 | | Etotal =-13866.478 grad(E)=32.659 E(BOND)=3089.648 E(ANGL)=2737.713 | | E(DIHE)=4053.551 E(IMPR)=457.032 E(VDW )=246.111 E(ELEC)=-24582.955 | | E(HARM)=0.000 E(CDIH)=26.053 E(NCS )=0.000 E(NOE )=106.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.559 E(kin)=67.970 temperature=3.120 | | Etotal =62.945 grad(E)=0.199 E(BOND)=40.836 E(ANGL)=37.175 | | E(DIHE)=8.397 E(IMPR)=9.181 E(VDW )=41.179 E(ELEC)=60.131 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=13.476 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4429.992 E(kin)=9302.558 temperature=426.986 | | Etotal =-13732.551 grad(E)=32.810 E(BOND)=3109.791 E(ANGL)=2769.217 | | E(DIHE)=4058.518 E(IMPR)=475.147 E(VDW )=247.781 E(ELEC)=-24527.201 | | E(HARM)=0.000 E(CDIH)=24.689 E(NCS )=0.000 E(NOE )=109.508 | | 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 100 steps ----------------------- | E(kin)+E(total)=226.703 E(kin)=76.295 temperature=3.502 | | Etotal =198.319 grad(E)=0.338 E(BOND)=56.363 E(ANGL)=56.543 | | E(DIHE)=13.473 E(IMPR)=26.929 E(VDW )=51.658 E(ELEC)=82.000 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=12.830 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4704.769 E(kin)=9268.000 temperature=425.400 | | Etotal =-13972.768 grad(E)=32.543 E(BOND)=3072.755 E(ANGL)=2767.039 | | E(DIHE)=4045.309 E(IMPR)=463.969 E(VDW )=383.289 E(ELEC)=-24846.495 | | E(HARM)=0.000 E(CDIH)=20.389 E(NCS )=0.000 E(NOE )=120.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4651.645 E(kin)=9273.688 temperature=425.661 | | Etotal =-13925.334 grad(E)=32.559 E(BOND)=3080.302 E(ANGL)=2763.123 | | E(DIHE)=4046.951 E(IMPR)=465.362 E(VDW )=288.995 E(ELEC)=-24704.100 | | E(HARM)=0.000 E(CDIH)=23.803 E(NCS )=0.000 E(NOE )=110.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.012 E(kin)=51.283 temperature=2.354 | | Etotal =66.906 grad(E)=0.146 E(BOND)=58.765 E(ANGL)=33.125 | | E(DIHE)=6.780 E(IMPR)=6.120 E(VDW )=68.121 E(ELEC)=83.170 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=4.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4503.877 E(kin)=9292.935 temperature=426.544 | | Etotal =-13796.812 grad(E)=32.726 E(BOND)=3099.962 E(ANGL)=2767.185 | | E(DIHE)=4054.662 E(IMPR)=471.885 E(VDW )=261.519 E(ELEC)=-24586.168 | | E(HARM)=0.000 E(CDIH)=24.394 E(NCS )=0.000 E(NOE )=109.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=214.433 E(kin)=70.303 temperature=3.227 | | Etotal =189.661 grad(E)=0.312 E(BOND)=58.841 E(ANGL)=50.054 | | E(DIHE)=12.887 E(IMPR)=22.742 E(VDW )=60.855 E(ELEC)=117.229 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=10.841 | | 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 956014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4757.564 E(kin)=9239.193 temperature=424.077 | | Etotal =-13996.757 grad(E)=32.461 E(BOND)=3069.452 E(ANGL)=2769.214 | | E(DIHE)=4076.209 E(IMPR)=472.911 E(VDW )=263.787 E(ELEC)=-24771.564 | | E(HARM)=0.000 E(CDIH)=27.212 E(NCS )=0.000 E(NOE )=96.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4737.152 E(kin)=9264.545 temperature=425.241 | | Etotal =-14001.698 grad(E)=32.523 E(BOND)=3076.553 E(ANGL)=2734.196 | | E(DIHE)=4058.880 E(IMPR)=470.595 E(VDW )=305.823 E(ELEC)=-24780.812 | | E(HARM)=0.000 E(CDIH)=21.854 E(NCS )=0.000 E(NOE )=111.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.711 E(kin)=53.033 temperature=2.434 | | Etotal =52.492 grad(E)=0.217 E(BOND)=46.422 E(ANGL)=34.151 | | E(DIHE)=15.308 E(IMPR)=10.314 E(VDW )=39.289 E(ELEC)=41.448 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=11.072 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4562.196 E(kin)=9285.837 temperature=426.218 | | Etotal =-13848.033 grad(E)=32.675 E(BOND)=3094.109 E(ANGL)=2758.938 | | E(DIHE)=4055.717 E(IMPR)=471.563 E(VDW )=272.595 E(ELEC)=-24634.829 | | E(HARM)=0.000 E(CDIH)=23.759 E(NCS )=0.000 E(NOE )=110.115 | | 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 200 steps ----------------------- | E(kin)+E(total)=211.584 E(kin)=67.536 temperature=3.100 | | Etotal =188.516 grad(E)=0.304 E(BOND)=56.905 E(ANGL)=48.731 | | E(DIHE)=13.656 E(IMPR)=20.367 E(VDW )=59.426 E(ELEC)=133.567 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=10.917 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : 0.07544 -0.00649 0.00140 ang. mom. [amu A/ps] : 219023.90148 -23353.73758 4856.55219 kin. ener. [Kcal/mol] : 2.50476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-5016.223 E(kin)=8767.732 temperature=402.438 | | Etotal =-13783.955 grad(E)=32.223 E(BOND)=3009.504 E(ANGL)=2852.801 | | E(DIHE)=4076.209 E(IMPR)=662.076 E(VDW )=263.787 E(ELEC)=-24771.564 | | E(HARM)=0.000 E(CDIH)=27.212 E(NCS )=0.000 E(NOE )=96.021 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 957194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957333 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5751.597 E(kin)=8782.482 temperature=403.115 | | Etotal =-14534.079 grad(E)=31.331 E(BOND)=2917.947 E(ANGL)=2620.742 | | E(DIHE)=4072.702 E(IMPR)=513.589 E(VDW )=322.987 E(ELEC)=-25103.348 | | E(HARM)=0.000 E(CDIH)=15.118 E(NCS )=0.000 E(NOE )=106.185 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5497.037 E(kin)=8804.774 temperature=404.138 | | Etotal =-14301.811 grad(E)=31.897 E(BOND)=2965.804 E(ANGL)=2673.795 | | E(DIHE)=4066.363 E(IMPR)=540.331 E(VDW )=286.509 E(ELEC)=-24964.457 | | E(HARM)=0.000 E(CDIH)=20.525 E(NCS )=0.000 E(NOE )=109.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=236.430 E(kin)=79.589 temperature=3.653 | | Etotal =197.674 grad(E)=0.345 E(BOND)=47.671 E(ANGL)=58.220 | | E(DIHE)=17.018 E(IMPR)=33.150 E(VDW )=34.876 E(ELEC)=126.247 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=9.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 957536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5827.497 E(kin)=8700.654 temperature=399.359 | | Etotal =-14528.151 grad(E)=31.382 E(BOND)=2935.504 E(ANGL)=2618.970 | | E(DIHE)=4082.835 E(IMPR)=494.826 E(VDW )=406.692 E(ELEC)=-25210.628 | | E(HARM)=0.000 E(CDIH)=26.949 E(NCS )=0.000 E(NOE )=116.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5784.754 E(kin)=8722.032 temperature=400.340 | | Etotal =-14506.785 grad(E)=31.617 E(BOND)=2926.177 E(ANGL)=2657.992 | | E(DIHE)=4075.025 E(IMPR)=506.686 E(VDW )=377.506 E(ELEC)=-25181.746 | | E(HARM)=0.000 E(CDIH)=21.941 E(NCS )=0.000 E(NOE )=109.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.680 E(kin)=49.879 temperature=2.289 | | Etotal =58.569 grad(E)=0.267 E(BOND)=47.106 E(ANGL)=40.594 | | E(DIHE)=6.692 E(IMPR)=19.107 E(VDW )=25.154 E(ELEC)=50.128 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=7.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5640.895 E(kin)=8763.403 temperature=402.239 | | Etotal =-14404.298 grad(E)=31.757 E(BOND)=2945.991 E(ANGL)=2665.893 | | E(DIHE)=4070.694 E(IMPR)=523.508 E(VDW )=332.007 E(ELEC)=-25073.101 | | E(HARM)=0.000 E(CDIH)=21.233 E(NCS )=0.000 E(NOE )=109.476 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=221.691 E(kin)=78.248 temperature=3.592 | | Etotal =178.203 grad(E)=0.339 E(BOND)=51.365 E(ANGL)=50.805 | | E(DIHE)=13.637 E(IMPR)=31.859 E(VDW )=54.723 E(ELEC)=145.015 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=8.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960250 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5909.279 E(kin)=8722.654 temperature=400.368 | | Etotal =-14631.932 grad(E)=31.304 E(BOND)=2871.739 E(ANGL)=2607.311 | | E(DIHE)=4087.798 E(IMPR)=450.081 E(VDW )=360.418 E(ELEC)=-25151.184 | | E(HARM)=0.000 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=127.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5840.070 E(kin)=8725.708 temperature=400.509 | | Etotal =-14565.779 grad(E)=31.557 E(BOND)=2912.355 E(ANGL)=2637.152 | | E(DIHE)=4078.677 E(IMPR)=469.248 E(VDW )=342.369 E(ELEC)=-25145.952 | | E(HARM)=0.000 E(CDIH)=23.561 E(NCS )=0.000 E(NOE )=116.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.564 E(kin)=43.904 temperature=2.015 | | Etotal =55.873 grad(E)=0.275 E(BOND)=43.624 E(ANGL)=42.953 | | E(DIHE)=13.163 E(IMPR)=16.259 E(VDW )=39.583 E(ELEC)=52.153 | | E(HARM)=0.000 E(CDIH)=4.724 E(NCS )=0.000 E(NOE )=14.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5707.287 E(kin)=8750.838 temperature=401.662 | | Etotal =-14458.125 grad(E)=31.690 E(BOND)=2934.779 E(ANGL)=2656.313 | | E(DIHE)=4073.355 E(IMPR)=505.422 E(VDW )=335.461 E(ELEC)=-25097.385 | | E(HARM)=0.000 E(CDIH)=22.009 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 150 steps ----------------------- | E(kin)+E(total)=204.532 E(kin)=70.993 temperature=3.259 | | Etotal =167.350 grad(E)=0.333 E(BOND)=51.426 E(ANGL)=50.193 | | E(DIHE)=13.996 E(IMPR)=37.670 E(VDW )=50.424 E(ELEC)=126.907 | | E(HARM)=0.000 E(CDIH)=5.029 E(NCS )=0.000 E(NOE )=11.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 960854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6035.972 E(kin)=8666.907 temperature=397.810 | | Etotal =-14702.878 grad(E)=31.853 E(BOND)=2948.696 E(ANGL)=2670.895 | | E(DIHE)=4073.806 E(IMPR)=488.572 E(VDW )=468.581 E(ELEC)=-25478.930 | | E(HARM)=0.000 E(CDIH)=22.777 E(NCS )=0.000 E(NOE )=102.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5950.406 E(kin)=8730.773 temperature=400.741 | | Etotal =-14681.179 grad(E)=31.523 E(BOND)=2909.216 E(ANGL)=2643.975 | | E(DIHE)=4077.983 E(IMPR)=484.680 E(VDW )=422.495 E(ELEC)=-25351.691 | | E(HARM)=0.000 E(CDIH)=23.158 E(NCS )=0.000 E(NOE )=109.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.039 E(kin)=60.420 temperature=2.773 | | Etotal =90.484 grad(E)=0.336 E(BOND)=32.032 E(ANGL)=47.781 | | E(DIHE)=10.392 E(IMPR)=22.581 E(VDW )=45.700 E(ELEC)=115.189 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=11.753 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5768.067 E(kin)=8745.822 temperature=401.432 | | Etotal =-14513.888 grad(E)=31.648 E(BOND)=2928.388 E(ANGL)=2653.228 | | E(DIHE)=4074.512 E(IMPR)=500.236 E(VDW )=357.220 E(ELEC)=-25160.961 | | E(HARM)=0.000 E(CDIH)=22.296 E(NCS )=0.000 E(NOE )=111.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=208.603 E(kin)=69.052 temperature=3.169 | | Etotal =179.945 grad(E)=0.341 E(BOND)=48.606 E(ANGL)=49.888 | | E(DIHE)=13.339 E(IMPR)=35.671 E(VDW )=62.043 E(ELEC)=165.898 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=11.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : 0.00748 -0.00156 -0.01072 ang. mom. [amu A/ps] :-147509.45860-221164.50860 230496.72140 kin. ener. [Kcal/mol] : 0.07573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-6385.574 E(kin)=8098.842 temperature=371.736 | | Etotal =-14484.416 grad(E)=31.679 E(BOND)=2892.607 E(ANGL)=2750.017 | | E(DIHE)=4073.806 E(IMPR)=684.001 E(VDW )=468.581 E(ELEC)=-25478.930 | | E(HARM)=0.000 E(CDIH)=22.777 E(NCS )=0.000 E(NOE )=102.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963698 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6933.192 E(kin)=8214.487 temperature=377.044 | | Etotal =-15147.679 grad(E)=30.870 E(BOND)=2804.300 E(ANGL)=2506.848 | | E(DIHE)=4073.356 E(IMPR)=474.169 E(VDW )=345.109 E(ELEC)=-25484.518 | | E(HARM)=0.000 E(CDIH)=19.774 E(NCS )=0.000 E(NOE )=113.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6685.783 E(kin)=8239.686 temperature=378.200 | | Etotal =-14925.468 grad(E)=30.924 E(BOND)=2819.708 E(ANGL)=2557.609 | | E(DIHE)=4081.272 E(IMPR)=532.562 E(VDW )=409.152 E(ELEC)=-25447.623 | | E(HARM)=0.000 E(CDIH)=20.207 E(NCS )=0.000 E(NOE )=101.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=165.655 E(kin)=53.428 temperature=2.452 | | Etotal =160.846 grad(E)=0.293 E(BOND)=32.837 E(ANGL)=52.458 | | E(DIHE)=9.901 E(IMPR)=49.682 E(VDW )=46.617 E(ELEC)=27.402 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=8.262 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 963837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7069.388 E(kin)=8135.421 temperature=373.415 | | Etotal =-15204.809 grad(E)=30.451 E(BOND)=2769.280 E(ANGL)=2511.838 | | E(DIHE)=4084.098 E(IMPR)=513.757 E(VDW )=422.636 E(ELEC)=-25640.815 | | E(HARM)=0.000 E(CDIH)=23.245 E(NCS )=0.000 E(NOE )=111.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7040.139 E(kin)=8183.410 temperature=375.617 | | Etotal =-15223.549 grad(E)=30.560 E(BOND)=2780.028 E(ANGL)=2481.174 | | E(DIHE)=4093.795 E(IMPR)=495.160 E(VDW )=360.507 E(ELEC)=-25561.516 | | E(HARM)=0.000 E(CDIH)=21.608 E(NCS )=0.000 E(NOE )=105.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.449 E(kin)=41.969 temperature=1.926 | | Etotal =38.615 grad(E)=0.174 E(BOND)=29.815 E(ANGL)=28.935 | | E(DIHE)=8.135 E(IMPR)=17.175 E(VDW )=23.201 E(ELEC)=43.912 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=5.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6862.961 E(kin)=8211.548 temperature=376.909 | | Etotal =-15074.509 grad(E)=30.742 E(BOND)=2799.868 E(ANGL)=2519.391 | | E(DIHE)=4087.533 E(IMPR)=513.861 E(VDW )=384.829 E(ELEC)=-25504.570 | | E(HARM)=0.000 E(CDIH)=20.908 E(NCS )=0.000 E(NOE )=103.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=213.559 E(kin)=55.675 temperature=2.555 | | Etotal =189.458 grad(E)=0.302 E(BOND)=37.111 E(ANGL)=57.054 | | E(DIHE)=11.014 E(IMPR)=41.610 E(VDW )=44.128 E(ELEC)=67.694 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=7.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7110.813 E(kin)=8145.816 temperature=373.892 | | Etotal =-15256.629 grad(E)=30.427 E(BOND)=2765.769 E(ANGL)=2500.766 | | E(DIHE)=4087.270 E(IMPR)=502.008 E(VDW )=392.976 E(ELEC)=-25651.439 | | E(HARM)=0.000 E(CDIH)=22.585 E(NCS )=0.000 E(NOE )=123.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7075.874 E(kin)=8175.010 temperature=375.232 | | Etotal =-15250.884 grad(E)=30.457 E(BOND)=2767.695 E(ANGL)=2491.897 | | E(DIHE)=4072.533 E(IMPR)=512.861 E(VDW )=404.892 E(ELEC)=-25639.874 | | E(HARM)=0.000 E(CDIH)=22.762 E(NCS )=0.000 E(NOE )=116.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.410 E(kin)=51.270 temperature=2.353 | | Etotal =58.768 grad(E)=0.109 E(BOND)=31.271 E(ANGL)=24.455 | | E(DIHE)=8.639 E(IMPR)=10.674 E(VDW )=17.336 E(ELEC)=43.882 | | E(HARM)=0.000 E(CDIH)=5.930 E(NCS )=0.000 E(NOE )=7.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6933.932 E(kin)=8199.368 temperature=376.350 | | Etotal =-15133.300 grad(E)=30.647 E(BOND)=2789.144 E(ANGL)=2510.227 | | E(DIHE)=4082.533 E(IMPR)=513.528 E(VDW )=391.517 E(ELEC)=-25549.671 | | E(HARM)=0.000 E(CDIH)=21.526 E(NCS )=0.000 E(NOE )=107.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.412 E(kin)=56.915 temperature=2.612 | | Etotal =178.868 grad(E)=0.288 E(BOND)=38.394 E(ANGL)=50.373 | | E(DIHE)=12.480 E(IMPR)=34.532 E(VDW )=38.572 E(ELEC)=88.120 | | E(HARM)=0.000 E(CDIH)=5.238 E(NCS )=0.000 E(NOE )=9.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7224.960 E(kin)=8192.196 temperature=376.020 | | Etotal =-15417.157 grad(E)=30.506 E(BOND)=2734.228 E(ANGL)=2519.659 | | E(DIHE)=4084.916 E(IMPR)=526.729 E(VDW )=448.440 E(ELEC)=-25849.139 | | E(HARM)=0.000 E(CDIH)=22.975 E(NCS )=0.000 E(NOE )=95.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7192.930 E(kin)=8186.385 temperature=375.754 | | Etotal =-15379.315 grad(E)=30.395 E(BOND)=2773.247 E(ANGL)=2492.773 | | E(DIHE)=4086.023 E(IMPR)=488.258 E(VDW )=416.016 E(ELEC)=-25765.471 | | E(HARM)=0.000 E(CDIH)=18.356 E(NCS )=0.000 E(NOE )=111.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.249 E(kin)=41.396 temperature=1.900 | | Etotal =52.233 grad(E)=0.146 E(BOND)=34.422 E(ANGL)=28.874 | | E(DIHE)=12.504 E(IMPR)=20.355 E(VDW )=22.827 E(ELEC)=62.729 | | E(HARM)=0.000 E(CDIH)=3.586 E(NCS )=0.000 E(NOE )=8.077 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6998.681 E(kin)=8196.122 temperature=376.201 | | Etotal =-15194.804 grad(E)=30.584 E(BOND)=2785.169 E(ANGL)=2505.863 | | E(DIHE)=4083.406 E(IMPR)=507.210 E(VDW )=397.642 E(ELEC)=-25603.621 | | E(HARM)=0.000 E(CDIH)=20.733 E(NCS )=0.000 E(NOE )=108.794 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.436 E(kin)=53.754 temperature=2.467 | | Etotal =189.804 grad(E)=0.281 E(BOND)=38.068 E(ANGL)=46.569 | | E(DIHE)=12.577 E(IMPR)=33.431 E(VDW )=36.860 E(ELEC)=124.657 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=9.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.01037 0.03591 -0.01617 ang. mom. [amu A/ps] :-399952.42812-139826.32239 -14641.63071 kin. ener. [Kcal/mol] : 0.72443 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-7602.466 E(kin)=7576.993 temperature=347.783 | | Etotal =-15179.459 grad(E)=30.470 E(BOND)=2680.887 E(ANGL)=2600.005 | | E(DIHE)=4084.916 E(IMPR)=737.421 E(VDW )=448.440 E(ELEC)=-25849.139 | | E(HARM)=0.000 E(CDIH)=22.975 E(NCS )=0.000 E(NOE )=95.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8255.969 E(kin)=7623.378 temperature=349.912 | | Etotal =-15879.347 grad(E)=29.579 E(BOND)=2642.387 E(ANGL)=2311.835 | | E(DIHE)=4101.677 E(IMPR)=514.304 E(VDW )=493.941 E(ELEC)=-26087.770 | | E(HARM)=0.000 E(CDIH)=25.018 E(NCS )=0.000 E(NOE )=119.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7989.696 E(kin)=7705.515 temperature=353.682 | | Etotal =-15695.211 grad(E)=29.781 E(BOND)=2676.996 E(ANGL)=2380.494 | | E(DIHE)=4091.292 E(IMPR)=544.016 E(VDW )=431.737 E(ELEC)=-25952.893 | | E(HARM)=0.000 E(CDIH)=20.015 E(NCS )=0.000 E(NOE )=113.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=194.349 E(kin)=54.410 temperature=2.497 | | Etotal =167.601 grad(E)=0.201 E(BOND)=30.098 E(ANGL)=48.829 | | E(DIHE)=13.384 E(IMPR)=50.590 E(VDW )=26.137 E(ELEC)=71.359 | | E(HARM)=0.000 E(CDIH)=5.391 E(NCS )=0.000 E(NOE )=7.976 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 973807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8416.631 E(kin)=7643.111 temperature=350.818 | | Etotal =-16059.742 grad(E)=29.516 E(BOND)=2637.116 E(ANGL)=2317.803 | | E(DIHE)=4123.308 E(IMPR)=474.974 E(VDW )=593.712 E(ELEC)=-26333.285 | | E(HARM)=0.000 E(CDIH)=15.772 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)=-8338.861 E(kin)=7645.982 temperature=350.949 | | Etotal =-15984.843 grad(E)=29.442 E(BOND)=2643.198 E(ANGL)=2322.642 | | E(DIHE)=4085.622 E(IMPR)=497.254 E(VDW )=557.850 E(ELEC)=-26215.784 | | E(HARM)=0.000 E(CDIH)=18.778 E(NCS )=0.000 E(NOE )=105.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.652 E(kin)=35.038 temperature=1.608 | | Etotal =58.430 grad(E)=0.173 E(BOND)=29.316 E(ANGL)=23.703 | | E(DIHE)=14.703 E(IMPR)=14.347 E(VDW )=49.247 E(ELEC)=76.835 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=8.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8164.278 E(kin)=7675.748 temperature=352.316 | | Etotal =-15840.027 grad(E)=29.612 E(BOND)=2660.097 E(ANGL)=2351.568 | | E(DIHE)=4088.457 E(IMPR)=520.635 E(VDW )=494.793 E(ELEC)=-26084.338 | | E(HARM)=0.000 E(CDIH)=19.396 E(NCS )=0.000 E(NOE )=109.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.830 E(kin)=54.590 temperature=2.506 | | Etotal =191.634 grad(E)=0.253 E(BOND)=34.180 E(ANGL)=48.060 | | E(DIHE)=14.342 E(IMPR)=43.923 E(VDW )=74.366 E(ELEC)=150.916 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=8.949 | | 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 975676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8568.244 E(kin)=7578.750 temperature=347.863 | | Etotal =-16146.994 grad(E)=29.223 E(BOND)=2608.337 E(ANGL)=2289.825 | | E(DIHE)=4085.668 E(IMPR)=471.925 E(VDW )=576.589 E(ELEC)=-26316.780 | | E(HARM)=0.000 E(CDIH)=15.231 E(NCS )=0.000 E(NOE )=122.211 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8544.985 E(kin)=7641.239 temperature=350.732 | | Etotal =-16186.224 grad(E)=29.260 E(BOND)=2624.091 E(ANGL)=2303.534 | | E(DIHE)=4104.978 E(IMPR)=465.678 E(VDW )=604.313 E(ELEC)=-26408.722 | | E(HARM)=0.000 E(CDIH)=16.730 E(NCS )=0.000 E(NOE )=103.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.873 E(kin)=48.013 temperature=2.204 | | Etotal =53.734 grad(E)=0.151 E(BOND)=31.036 E(ANGL)=31.568 | | E(DIHE)=13.754 E(IMPR)=13.990 E(VDW )=34.256 E(ELEC)=41.602 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=8.608 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8291.180 E(kin)=7664.245 temperature=351.788 | | Etotal =-15955.426 grad(E)=29.494 E(BOND)=2648.095 E(ANGL)=2335.557 | | E(DIHE)=4093.964 E(IMPR)=502.316 E(VDW )=531.300 E(ELEC)=-26192.466 | | E(HARM)=0.000 E(CDIH)=18.507 E(NCS )=0.000 E(NOE )=107.302 | | 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 150 steps ----------------------- | E(kin)+E(total)=258.601 E(kin)=54.953 temperature=2.522 | | Etotal =228.208 grad(E)=0.279 E(BOND)=37.256 E(ANGL)=48.834 | | E(DIHE)=16.151 E(IMPR)=44.973 E(VDW )=82.119 E(ELEC)=197.848 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=9.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 977180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8559.682 E(kin)=7608.842 temperature=349.245 | | Etotal =-16168.524 grad(E)=29.463 E(BOND)=2612.382 E(ANGL)=2318.601 | | E(DIHE)=4093.988 E(IMPR)=462.858 E(VDW )=500.951 E(ELEC)=-26290.000 | | E(HARM)=0.000 E(CDIH)=23.297 E(NCS )=0.000 E(NOE )=109.398 | | 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)=-8537.697 E(kin)=7626.612 temperature=350.060 | | Etotal =-16164.308 grad(E)=29.267 E(BOND)=2628.245 E(ANGL)=2316.594 | | E(DIHE)=4078.474 E(IMPR)=460.754 E(VDW )=555.315 E(ELEC)=-26329.054 | | E(HARM)=0.000 E(CDIH)=20.123 E(NCS )=0.000 E(NOE )=105.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.980 E(kin)=42.114 temperature=1.933 | | Etotal =49.145 grad(E)=0.197 E(BOND)=34.500 E(ANGL)=24.119 | | E(DIHE)=11.626 E(IMPR)=9.940 E(VDW )=35.461 E(ELEC)=61.072 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=9.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8352.809 E(kin)=7654.837 temperature=351.356 | | Etotal =-16007.646 grad(E)=29.437 E(BOND)=2643.132 E(ANGL)=2330.816 | | E(DIHE)=4090.091 E(IMPR)=491.925 E(VDW )=537.304 E(ELEC)=-26226.613 | | E(HARM)=0.000 E(CDIH)=18.911 E(NCS )=0.000 E(NOE )=106.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=248.516 E(kin)=54.533 temperature=2.503 | | Etotal =218.732 grad(E)=0.279 E(BOND)=37.583 E(ANGL)=44.737 | | E(DIHE)=16.565 E(IMPR)=43.192 E(VDW )=74.028 E(ELEC)=183.816 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=9.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : 0.01738 0.03159 0.00321 ang. mom. [amu A/ps] : 319995.97202 191396.98079 171526.41014 kin. ener. [Kcal/mol] : 0.57220 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-8811.740 E(kin)=7149.568 temperature=328.164 | | Etotal =-15961.309 grad(E)=29.521 E(BOND)=2561.954 E(ANGL)=2391.101 | | E(DIHE)=4093.988 E(IMPR)=648.002 E(VDW )=500.951 E(ELEC)=-26290.000 | | E(HARM)=0.000 E(CDIH)=23.297 E(NCS )=0.000 E(NOE )=109.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 978969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9573.251 E(kin)=7111.668 temperature=326.424 | | Etotal =-16684.919 grad(E)=28.496 E(BOND)=2457.573 E(ANGL)=2187.336 | | E(DIHE)=4109.129 E(IMPR)=467.405 E(VDW )=552.639 E(ELEC)=-26571.082 | | E(HARM)=0.000 E(CDIH)=15.585 E(NCS )=0.000 E(NOE )=96.494 | | 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)=-9320.066 E(kin)=7173.859 temperature=329.279 | | Etotal =-16493.924 grad(E)=28.615 E(BOND)=2517.285 E(ANGL)=2220.790 | | E(DIHE)=4095.930 E(IMPR)=494.043 E(VDW )=537.155 E(ELEC)=-26485.827 | | E(HARM)=0.000 E(CDIH)=17.754 E(NCS )=0.000 E(NOE )=108.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=228.734 E(kin)=72.446 temperature=3.325 | | Etotal =182.388 grad(E)=0.338 E(BOND)=43.523 E(ANGL)=52.969 | | E(DIHE)=7.458 E(IMPR)=33.425 E(VDW )=28.341 E(ELEC)=83.265 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=6.093 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 981894 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9713.174 E(kin)=7030.716 temperature=322.709 | | Etotal =-16743.890 grad(E)=28.434 E(BOND)=2458.223 E(ANGL)=2127.928 | | E(DIHE)=4114.880 E(IMPR)=463.882 E(VDW )=801.787 E(ELEC)=-26837.356 | | E(HARM)=0.000 E(CDIH)=14.580 E(NCS )=0.000 E(NOE )=112.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9669.375 E(kin)=7095.149 temperature=325.666 | | Etotal =-16764.524 grad(E)=28.264 E(BOND)=2481.681 E(ANGL)=2175.020 | | E(DIHE)=4106.152 E(IMPR)=469.030 E(VDW )=678.321 E(ELEC)=-26796.273 | | E(HARM)=0.000 E(CDIH)=15.966 E(NCS )=0.000 E(NOE )=105.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.903 E(kin)=29.895 temperature=1.372 | | Etotal =34.551 grad(E)=0.142 E(BOND)=34.257 E(ANGL)=24.525 | | E(DIHE)=11.636 E(IMPR)=15.527 E(VDW )=68.115 E(ELEC)=84.645 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=10.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9494.721 E(kin)=7134.504 temperature=327.473 | | Etotal =-16629.224 grad(E)=28.439 E(BOND)=2499.483 E(ANGL)=2197.905 | | E(DIHE)=4101.041 E(IMPR)=481.536 E(VDW )=607.738 E(ELEC)=-26641.050 | | E(HARM)=0.000 E(CDIH)=16.860 E(NCS )=0.000 E(NOE )=107.262 | | 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 100 steps ----------------------- | E(kin)+E(total)=239.176 E(kin)=67.970 temperature=3.120 | | Etotal =188.509 grad(E)=0.313 E(BOND)=43.021 E(ANGL)=47.195 | | E(DIHE)=11.029 E(IMPR)=28.907 E(VDW )=87.769 E(ELEC)=176.474 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=8.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 984911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9827.859 E(kin)=7085.451 temperature=325.221 | | Etotal =-16913.310 grad(E)=28.120 E(BOND)=2433.652 E(ANGL)=2146.463 | | E(DIHE)=4096.683 E(IMPR)=430.922 E(VDW )=668.483 E(ELEC)=-26815.225 | | E(HARM)=0.000 E(CDIH)=16.413 E(NCS )=0.000 E(NOE )=109.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9791.177 E(kin)=7095.853 temperature=325.699 | | Etotal =-16887.030 grad(E)=28.163 E(BOND)=2475.157 E(ANGL)=2144.958 | | E(DIHE)=4081.553 E(IMPR)=450.316 E(VDW )=770.842 E(ELEC)=-26931.779 | | E(HARM)=0.000 E(CDIH)=15.659 E(NCS )=0.000 E(NOE )=106.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.863 E(kin)=47.532 temperature=2.182 | | Etotal =71.137 grad(E)=0.128 E(BOND)=38.909 E(ANGL)=20.886 | | E(DIHE)=14.376 E(IMPR)=16.769 E(VDW )=39.459 E(ELEC)=53.755 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=6.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9593.539 E(kin)=7121.620 temperature=326.881 | | Etotal =-16715.159 grad(E)=28.347 E(BOND)=2491.374 E(ANGL)=2180.256 | | E(DIHE)=4094.545 E(IMPR)=471.130 E(VDW )=662.106 E(ELEC)=-26737.960 | | E(HARM)=0.000 E(CDIH)=16.459 E(NCS )=0.000 E(NOE )=106.930 | | 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)=242.954 E(kin)=64.537 temperature=2.962 | | Etotal =200.367 grad(E)=0.296 E(BOND)=43.244 E(ANGL)=47.469 | | E(DIHE)=15.309 E(IMPR)=29.452 E(VDW )=107.547 E(ELEC)=201.267 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=7.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 988628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9975.627 E(kin)=7049.412 temperature=323.567 | | Etotal =-17025.039 grad(E)=27.964 E(BOND)=2476.187 E(ANGL)=2157.112 | | E(DIHE)=4077.480 E(IMPR)=439.700 E(VDW )=794.076 E(ELEC)=-27088.715 | | E(HARM)=0.000 E(CDIH)=9.335 E(NCS )=0.000 E(NOE )=109.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9900.496 E(kin)=7097.186 temperature=325.760 | | Etotal =-16997.682 grad(E)=28.102 E(BOND)=2467.241 E(ANGL)=2125.110 | | E(DIHE)=4084.582 E(IMPR)=446.557 E(VDW )=738.440 E(ELEC)=-26979.899 | | E(HARM)=0.000 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=104.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.815 E(kin)=59.242 temperature=2.719 | | Etotal =95.855 grad(E)=0.165 E(BOND)=40.760 E(ANGL)=36.885 | | E(DIHE)=6.163 E(IMPR)=18.116 E(VDW )=66.683 E(ELEC)=129.219 | | E(HARM)=0.000 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=5.425 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9670.278 E(kin)=7115.512 temperature=326.601 | | Etotal =-16785.790 grad(E)=28.286 E(BOND)=2485.341 E(ANGL)=2166.469 | | E(DIHE)=4092.054 E(IMPR)=464.986 E(VDW )=681.190 E(ELEC)=-26798.444 | | E(HARM)=0.000 E(CDIH)=16.204 E(NCS )=0.000 E(NOE )=106.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=252.210 E(kin)=64.133 temperature=2.944 | | Etotal =217.654 grad(E)=0.290 E(BOND)=43.898 E(ANGL)=50.993 | | E(DIHE)=14.279 E(IMPR)=29.083 E(VDW )=104.302 E(ELEC)=213.380 | | E(HARM)=0.000 E(CDIH)=3.553 E(NCS )=0.000 E(NOE )=7.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.00403 -0.00274 -0.00213 ang. mom. [amu A/ps] : -61943.82446 -68894.77255-111845.26957 kin. ener. [Kcal/mol] : 0.01237 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-10280.779 E(kin)=6547.135 temperature=300.512 | | Etotal =-16827.915 grad(E)=28.122 E(BOND)=2430.966 E(ANGL)=2226.881 | | E(DIHE)=4077.480 E(IMPR)=612.275 E(VDW )=794.076 E(ELEC)=-27088.715 | | E(HARM)=0.000 E(CDIH)=9.335 E(NCS )=0.000 E(NOE )=109.787 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 990593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10995.562 E(kin)=6546.508 temperature=300.484 | | Etotal =-17542.070 grad(E)=27.224 E(BOND)=2321.225 E(ANGL)=2008.592 | | E(DIHE)=4105.314 E(IMPR)=451.734 E(VDW )=725.436 E(ELEC)=-27290.863 | | E(HARM)=0.000 E(CDIH)=16.558 E(NCS )=0.000 E(NOE )=119.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10682.422 E(kin)=6623.314 temperature=304.009 | | Etotal =-17305.736 grad(E)=27.477 E(BOND)=2407.119 E(ANGL)=2061.292 | | E(DIHE)=4097.419 E(IMPR)=463.307 E(VDW )=759.462 E(ELEC)=-27217.082 | | E(HARM)=0.000 E(CDIH)=15.460 E(NCS )=0.000 E(NOE )=107.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=223.022 E(kin)=42.061 temperature=1.931 | | Etotal =204.956 grad(E)=0.253 E(BOND)=47.115 E(ANGL)=60.016 | | E(DIHE)=9.026 E(IMPR)=38.462 E(VDW )=44.598 E(ELEC)=71.961 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10989.318 E(kin)=6562.879 temperature=301.235 | | Etotal =-17552.197 grad(E)=26.992 E(BOND)=2345.748 E(ANGL)=1969.980 | | E(DIHE)=4112.468 E(IMPR)=464.435 E(VDW )=787.279 E(ELEC)=-27367.086 | | E(HARM)=0.000 E(CDIH)=12.801 E(NCS )=0.000 E(NOE )=122.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10993.637 E(kin)=6534.897 temperature=299.951 | | Etotal =-17528.533 grad(E)=27.198 E(BOND)=2368.208 E(ANGL)=2016.067 | | E(DIHE)=4108.404 E(IMPR)=443.535 E(VDW )=789.522 E(ELEC)=-27376.781 | | E(HARM)=0.000 E(CDIH)=14.752 E(NCS )=0.000 E(NOE )=107.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.901 E(kin)=28.154 temperature=1.292 | | Etotal =31.747 grad(E)=0.171 E(BOND)=40.540 E(ANGL)=22.684 | | E(DIHE)=6.068 E(IMPR)=14.481 E(VDW )=32.484 E(ELEC)=40.424 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=6.119 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10838.029 E(kin)=6579.105 temperature=301.980 | | Etotal =-17417.134 grad(E)=27.337 E(BOND)=2387.663 E(ANGL)=2038.680 | | E(DIHE)=4102.912 E(IMPR)=453.421 E(VDW )=774.492 E(ELEC)=-27296.931 | | E(HARM)=0.000 E(CDIH)=15.106 E(NCS )=0.000 E(NOE )=107.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=221.832 E(kin)=56.880 temperature=2.611 | | Etotal =184.166 grad(E)=0.257 E(BOND)=48.064 E(ANGL)=50.691 | | E(DIHE)=9.451 E(IMPR)=30.696 E(VDW )=41.809 E(ELEC)=98.905 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=5.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11115.773 E(kin)=6554.406 temperature=300.846 | | Etotal =-17670.179 grad(E)=27.061 E(BOND)=2363.618 E(ANGL)=1974.249 | | E(DIHE)=4085.105 E(IMPR)=443.970 E(VDW )=742.574 E(ELEC)=-27413.862 | | E(HARM)=0.000 E(CDIH)=12.055 E(NCS )=0.000 E(NOE )=122.111 | | 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)=-11040.721 E(kin)=6551.256 temperature=300.702 | | Etotal =-17591.977 grad(E)=27.189 E(BOND)=2368.580 E(ANGL)=1998.253 | | E(DIHE)=4093.615 E(IMPR)=438.861 E(VDW )=796.963 E(ELEC)=-27413.765 | | E(HARM)=0.000 E(CDIH)=13.258 E(NCS )=0.000 E(NOE )=112.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.624 E(kin)=25.912 temperature=1.189 | | Etotal =50.661 grad(E)=0.116 E(BOND)=32.016 E(ANGL)=26.615 | | E(DIHE)=7.146 E(IMPR)=13.364 E(VDW )=18.829 E(ELEC)=42.424 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=8.054 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10905.593 E(kin)=6569.822 temperature=301.554 | | Etotal =-17475.415 grad(E)=27.288 E(BOND)=2381.302 E(ANGL)=2025.204 | | E(DIHE)=4099.813 E(IMPR)=448.568 E(VDW )=781.982 E(ELEC)=-27335.876 | | E(HARM)=0.000 E(CDIH)=14.490 E(NCS )=0.000 E(NOE )=109.102 | | 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 150 steps ----------------------- | E(kin)+E(total)=206.122 E(kin)=50.528 temperature=2.319 | | Etotal =173.955 grad(E)=0.231 E(BOND)=44.303 E(ANGL)=48.087 | | E(DIHE)=9.786 E(IMPR)=27.107 E(VDW )=37.359 E(ELEC)=100.771 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=6.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11111.157 E(kin)=6532.178 temperature=299.826 | | Etotal =-17643.335 grad(E)=27.227 E(BOND)=2351.748 E(ANGL)=2005.053 | | E(DIHE)=4099.803 E(IMPR)=432.850 E(VDW )=703.330 E(ELEC)=-27351.794 | | E(HARM)=0.000 E(CDIH)=15.137 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11129.199 E(kin)=6535.697 temperature=299.987 | | Etotal =-17664.896 grad(E)=27.094 E(BOND)=2358.857 E(ANGL)=2005.938 | | E(DIHE)=4097.333 E(IMPR)=433.007 E(VDW )=752.293 E(ELEC)=-27437.852 | | E(HARM)=0.000 E(CDIH)=13.749 E(NCS )=0.000 E(NOE )=111.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.976 E(kin)=39.772 temperature=1.826 | | Etotal =43.954 grad(E)=0.199 E(BOND)=42.592 E(ANGL)=40.094 | | E(DIHE)=8.609 E(IMPR)=9.812 E(VDW )=23.569 E(ELEC)=45.594 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=14.051 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10961.495 E(kin)=6561.291 temperature=301.162 | | Etotal =-17522.786 grad(E)=27.239 E(BOND)=2375.691 E(ANGL)=2020.388 | | E(DIHE)=4099.193 E(IMPR)=444.678 E(VDW )=774.560 E(ELEC)=-27361.370 | | E(HARM)=0.000 E(CDIH)=14.305 E(NCS )=0.000 E(NOE )=109.770 | | 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)=203.429 E(kin)=50.285 temperature=2.308 | | Etotal =172.945 grad(E)=0.239 E(BOND)=44.945 E(ANGL)=46.965 | | E(DIHE)=9.566 E(IMPR)=24.911 E(VDW )=36.755 E(ELEC)=100.427 | | E(HARM)=0.000 E(CDIH)=3.144 E(NCS )=0.000 E(NOE )=9.290 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.01856 -0.00648 -0.01934 ang. mom. [amu A/ps] : -33108.65425-145919.30253 138836.60645 kin. ener. [Kcal/mol] : 0.33213 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-11575.297 E(kin)=5908.789 temperature=271.212 | | Etotal =-17484.086 grad(E)=27.476 E(BOND)=2306.784 E(ANGL)=2070.149 | | E(DIHE)=4099.803 E(IMPR)=571.967 E(VDW )=703.330 E(ELEC)=-27351.794 | | E(HARM)=0.000 E(CDIH)=15.137 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 | ------------------------------------------------------------------------------- NBONDS: found 992309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12226.038 E(kin)=5997.796 temperature=275.298 | | Etotal =-18223.834 grad(E)=26.432 E(BOND)=2237.345 E(ANGL)=1902.827 | | E(DIHE)=4080.783 E(IMPR)=429.424 E(VDW )=717.817 E(ELEC)=-27721.792 | | E(HARM)=0.000 E(CDIH)=12.376 E(NCS )=0.000 E(NOE )=117.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11931.368 E(kin)=6072.343 temperature=278.720 | | Etotal =-18003.711 grad(E)=26.628 E(BOND)=2268.050 E(ANGL)=1939.025 | | E(DIHE)=4088.577 E(IMPR)=438.455 E(VDW )=707.952 E(ELEC)=-27572.509 | | E(HARM)=0.000 E(CDIH)=14.898 E(NCS )=0.000 E(NOE )=111.841 | | 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)=215.925 E(kin)=51.527 temperature=2.365 | | Etotal =204.669 grad(E)=0.288 E(BOND)=45.952 E(ANGL)=55.426 | | E(DIHE)=7.567 E(IMPR)=34.322 E(VDW )=12.060 E(ELEC)=118.136 | | E(HARM)=0.000 E(CDIH)=3.380 E(NCS )=0.000 E(NOE )=9.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 993021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12255.725 E(kin)=6005.923 temperature=275.671 | | Etotal =-18261.648 grad(E)=26.327 E(BOND)=2254.418 E(ANGL)=1858.882 | | E(DIHE)=4098.519 E(IMPR)=417.300 E(VDW )=919.828 E(ELEC)=-27927.289 | | E(HARM)=0.000 E(CDIH)=14.561 E(NCS )=0.000 E(NOE )=102.133 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12276.549 E(kin)=5994.423 temperature=275.143 | | Etotal =-18270.972 grad(E)=26.276 E(BOND)=2235.157 E(ANGL)=1862.670 | | E(DIHE)=4098.008 E(IMPR)=420.267 E(VDW )=861.205 E(ELEC)=-27866.885 | | E(HARM)=0.000 E(CDIH)=11.668 E(NCS )=0.000 E(NOE )=106.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.652 E(kin)=27.482 temperature=1.261 | | Etotal =33.598 grad(E)=0.122 E(BOND)=30.730 E(ANGL)=26.888 | | E(DIHE)=8.470 E(IMPR)=10.140 E(VDW )=43.683 E(ELEC)=54.889 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=6.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12103.959 E(kin)=6033.383 temperature=276.931 | | Etotal =-18137.341 grad(E)=26.452 E(BOND)=2251.604 E(ANGL)=1900.848 | | E(DIHE)=4093.293 E(IMPR)=429.361 E(VDW )=784.579 E(ELEC)=-27719.697 | | E(HARM)=0.000 E(CDIH)=13.283 E(NCS )=0.000 E(NOE )=109.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=231.202 E(kin)=56.772 temperature=2.606 | | Etotal =198.409 grad(E)=0.282 E(BOND)=42.408 E(ANGL)=57.923 | | E(DIHE)=9.313 E(IMPR)=26.891 E(VDW )=83.057 E(ELEC)=173.634 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=8.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 994650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12338.512 E(kin)=6021.398 temperature=276.381 | | Etotal =-18359.910 grad(E)=26.172 E(BOND)=2247.105 E(ANGL)=1890.835 | | E(DIHE)=4092.742 E(IMPR)=399.768 E(VDW )=882.119 E(ELEC)=-28009.766 | | E(HARM)=0.000 E(CDIH)=12.237 E(NCS )=0.000 E(NOE )=125.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12331.215 E(kin)=6002.340 temperature=275.506 | | Etotal =-18333.555 grad(E)=26.200 E(BOND)=2236.874 E(ANGL)=1857.704 | | E(DIHE)=4106.131 E(IMPR)=421.443 E(VDW )=876.472 E(ELEC)=-27952.938 | | E(HARM)=0.000 E(CDIH)=11.964 E(NCS )=0.000 E(NOE )=108.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.554 E(kin)=31.286 temperature=1.436 | | Etotal =31.560 grad(E)=0.111 E(BOND)=31.675 E(ANGL)=27.115 | | E(DIHE)=8.249 E(IMPR)=15.214 E(VDW )=21.144 E(ELEC)=27.016 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=8.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12179.711 E(kin)=6023.035 temperature=276.456 | | Etotal =-18202.746 grad(E)=26.368 E(BOND)=2246.694 E(ANGL)=1886.466 | | E(DIHE)=4097.572 E(IMPR)=426.721 E(VDW )=815.210 E(ELEC)=-27797.444 | | E(HARM)=0.000 E(CDIH)=12.843 E(NCS )=0.000 E(NOE )=109.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=217.725 E(kin)=51.857 temperature=2.380 | | Etotal =187.434 grad(E)=0.267 E(BOND)=39.770 E(ANGL)=53.809 | | E(DIHE)=10.823 E(IMPR)=23.941 E(VDW )=81.391 E(ELEC)=180.088 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=8.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 996908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12532.788 E(kin)=6007.358 temperature=275.737 | | Etotal =-18540.146 grad(E)=26.057 E(BOND)=2208.389 E(ANGL)=1855.144 | | E(DIHE)=4111.647 E(IMPR)=406.654 E(VDW )=851.007 E(ELEC)=-28074.524 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=95.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12435.308 E(kin)=6015.236 temperature=276.098 | | Etotal =-18450.544 grad(E)=26.075 E(BOND)=2225.714 E(ANGL)=1861.342 | | E(DIHE)=4111.091 E(IMPR)=402.760 E(VDW )=885.921 E(ELEC)=-28055.542 | | E(HARM)=0.000 E(CDIH)=14.397 E(NCS )=0.000 E(NOE )=103.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.727 E(kin)=36.368 temperature=1.669 | | Etotal =66.039 grad(E)=0.240 E(BOND)=35.954 E(ANGL)=30.666 | | E(DIHE)=10.100 E(IMPR)=10.734 E(VDW )=27.297 E(ELEC)=38.611 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=7.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12243.610 E(kin)=6021.085 temperature=276.367 | | Etotal =-18264.696 grad(E)=26.295 E(BOND)=2241.449 E(ANGL)=1880.185 | | E(DIHE)=4100.952 E(IMPR)=420.731 E(VDW )=832.887 E(ELEC)=-27861.969 | | E(HARM)=0.000 E(CDIH)=13.232 E(NCS )=0.000 E(NOE )=107.837 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=220.282 E(kin)=48.568 temperature=2.229 | | Etotal =197.363 grad(E)=0.290 E(BOND)=39.899 E(ANGL)=50.249 | | E(DIHE)=12.150 E(IMPR)=23.798 E(VDW )=78.053 E(ELEC)=192.838 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=8.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : 0.01138 0.00540 -0.04125 ang. mom. [amu A/ps] : 115476.46199 153823.78131 -75269.57585 kin. ener. [Kcal/mol] : 0.81247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-12881.401 E(kin)=5506.653 temperature=252.754 | | Etotal =-18388.054 grad(E)=26.513 E(BOND)=2168.528 E(ANGL)=1915.850 | | E(DIHE)=4111.647 E(IMPR)=537.901 E(VDW )=851.007 E(ELEC)=-28074.524 | | E(HARM)=0.000 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=95.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 999107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13561.986 E(kin)=5414.053 temperature=248.504 | | Etotal =-18976.039 grad(E)=25.249 E(BOND)=2156.099 E(ANGL)=1707.480 | | E(DIHE)=4127.206 E(IMPR)=394.595 E(VDW )=867.829 E(ELEC)=-28353.404 | | E(HARM)=0.000 E(CDIH)=14.644 E(NCS )=0.000 E(NOE )=109.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13323.075 E(kin)=5526.992 temperature=253.688 | | Etotal =-18850.067 grad(E)=25.446 E(BOND)=2128.414 E(ANGL)=1774.162 | | E(DIHE)=4119.154 E(IMPR)=409.485 E(VDW )=862.387 E(ELEC)=-28261.723 | | E(HARM)=0.000 E(CDIH)=13.000 E(NCS )=0.000 E(NOE )=105.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=200.588 E(kin)=55.964 temperature=2.569 | | Etotal =160.436 grad(E)=0.334 E(BOND)=45.164 E(ANGL)=36.212 | | E(DIHE)=6.591 E(IMPR)=28.271 E(VDW )=19.070 E(ELEC)=81.273 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=5.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1000524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13646.094 E(kin)=5449.897 temperature=250.149 | | Etotal =-19095.991 grad(E)=24.945 E(BOND)=2122.417 E(ANGL)=1699.767 | | E(DIHE)=4118.107 E(IMPR)=429.932 E(VDW )=1066.700 E(ELEC)=-28646.677 | | E(HARM)=0.000 E(CDIH)=16.664 E(NCS )=0.000 E(NOE )=97.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13627.501 E(kin)=5457.165 temperature=250.483 | | Etotal =-19084.666 grad(E)=25.117 E(BOND)=2105.278 E(ANGL)=1721.730 | | E(DIHE)=4124.545 E(IMPR)=402.153 E(VDW )=924.323 E(ELEC)=-28477.572 | | E(HARM)=0.000 E(CDIH)=14.805 E(NCS )=0.000 E(NOE )=100.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.449 E(kin)=33.333 temperature=1.530 | | Etotal =45.111 grad(E)=0.162 E(BOND)=31.736 E(ANGL)=20.849 | | E(DIHE)=5.433 E(IMPR)=15.115 E(VDW )=67.176 E(ELEC)=89.327 | | E(HARM)=0.000 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=3.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13475.288 E(kin)=5492.078 temperature=252.086 | | Etotal =-18967.366 grad(E)=25.282 E(BOND)=2116.846 E(ANGL)=1747.946 | | E(DIHE)=4121.850 E(IMPR)=405.819 E(VDW )=893.355 E(ELEC)=-28369.648 | | E(HARM)=0.000 E(CDIH)=13.903 E(NCS )=0.000 E(NOE )=102.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=210.109 E(kin)=57.797 temperature=2.653 | | Etotal =166.272 grad(E)=0.310 E(BOND)=40.710 E(ANGL)=39.500 | | E(DIHE)=6.614 E(IMPR)=22.963 E(VDW )=58.285 E(ELEC)=137.623 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=5.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1002939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13756.699 E(kin)=5444.913 temperature=249.921 | | Etotal =-19201.613 grad(E)=24.790 E(BOND)=2085.624 E(ANGL)=1744.281 | | E(DIHE)=4094.230 E(IMPR)=394.839 E(VDW )=1086.057 E(ELEC)=-28731.887 | | E(HARM)=0.000 E(CDIH)=15.115 E(NCS )=0.000 E(NOE )=110.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13719.860 E(kin)=5459.652 temperature=250.597 | | Etotal =-19179.512 grad(E)=25.019 E(BOND)=2096.744 E(ANGL)=1735.241 | | E(DIHE)=4100.665 E(IMPR)=391.131 E(VDW )=1060.353 E(ELEC)=-28689.207 | | E(HARM)=0.000 E(CDIH)=13.157 E(NCS )=0.000 E(NOE )=112.406 | | 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)=46.014 E(kin)=37.830 temperature=1.736 | | Etotal =51.310 grad(E)=0.186 E(BOND)=37.956 E(ANGL)=23.487 | | E(DIHE)=10.061 E(IMPR)=11.745 E(VDW )=30.555 E(ELEC)=38.488 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=4.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13556.812 E(kin)=5481.270 temperature=251.589 | | Etotal =-19038.081 grad(E)=25.194 E(BOND)=2110.145 E(ANGL)=1743.711 | | E(DIHE)=4114.788 E(IMPR)=400.923 E(VDW )=949.021 E(ELEC)=-28476.168 | | E(HARM)=0.000 E(CDIH)=13.654 E(NCS )=0.000 E(NOE )=105.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=208.395 E(kin)=54.201 temperature=2.488 | | Etotal =171.201 grad(E)=0.301 E(BOND)=40.925 E(ANGL)=35.496 | | E(DIHE)=12.753 E(IMPR)=21.106 E(VDW )=93.666 E(ELEC)=189.244 | | E(HARM)=0.000 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=6.921 | | 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 1005770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13818.427 E(kin)=5467.183 temperature=250.943 | | Etotal =-19285.611 grad(E)=24.934 E(BOND)=2118.787 E(ANGL)=1681.406 | | E(DIHE)=4106.210 E(IMPR)=416.167 E(VDW )=1019.856 E(ELEC)=-28745.442 | | E(HARM)=0.000 E(CDIH)=11.917 E(NCS )=0.000 E(NOE )=105.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13797.758 E(kin)=5456.354 temperature=250.446 | | Etotal =-19254.112 grad(E)=24.912 E(BOND)=2093.213 E(ANGL)=1721.558 | | E(DIHE)=4092.600 E(IMPR)=394.400 E(VDW )=1064.420 E(ELEC)=-28737.751 | | E(HARM)=0.000 E(CDIH)=12.081 E(NCS )=0.000 E(NOE )=105.368 | | 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)=34.361 E(kin)=32.413 temperature=1.488 | | Etotal =42.227 grad(E)=0.119 E(BOND)=42.015 E(ANGL)=19.671 | | E(DIHE)=5.568 E(IMPR)=12.260 E(VDW )=30.259 E(ELEC)=27.204 | | E(HARM)=0.000 E(CDIH)=1.805 E(NCS )=0.000 E(NOE )=2.501 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13617.048 E(kin)=5475.041 temperature=251.303 | | Etotal =-19092.089 grad(E)=25.124 E(BOND)=2105.912 E(ANGL)=1738.173 | | E(DIHE)=4109.241 E(IMPR)=399.292 E(VDW )=977.870 E(ELEC)=-28541.564 | | E(HARM)=0.000 E(CDIH)=13.261 E(NCS )=0.000 E(NOE )=105.725 | | 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 200 steps ----------------------- | E(kin)+E(total)=209.169 E(kin)=50.817 temperature=2.332 | | Etotal =176.575 grad(E)=0.294 E(BOND)=41.848 E(ANGL)=33.671 | | E(DIHE)=14.901 E(IMPR)=19.485 E(VDW )=96.467 E(ELEC)=199.687 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=6.126 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : 0.01192 -0.02059 0.00330 ang. mom. [amu A/ps] : 66658.54365 -34941.30161 -67369.83783 kin. ener. [Kcal/mol] : 0.25193 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-14299.797 E(kin)=4822.944 temperature=221.372 | | Etotal =-19122.740 grad(E)=25.686 E(BOND)=2080.980 E(ANGL)=1740.980 | | E(DIHE)=4106.210 E(IMPR)=557.270 E(VDW )=1019.856 E(ELEC)=-28745.442 | | E(HARM)=0.000 E(CDIH)=11.917 E(NCS )=0.000 E(NOE )=105.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14880.043 E(kin)=4943.558 temperature=226.909 | | Etotal =-19823.601 grad(E)=24.303 E(BOND)=1974.824 E(ANGL)=1604.069 | | E(DIHE)=4097.460 E(IMPR)=357.673 E(VDW )=1063.764 E(ELEC)=-29045.437 | | E(HARM)=0.000 E(CDIH)=16.200 E(NCS )=0.000 E(NOE )=107.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14675.332 E(kin)=4974.614 temperature=228.334 | | Etotal =-19649.945 grad(E)=24.511 E(BOND)=2001.557 E(ANGL)=1618.947 | | E(DIHE)=4090.787 E(IMPR)=412.453 E(VDW )=1033.923 E(ELEC)=-28924.616 | | E(HARM)=0.000 E(CDIH)=12.930 E(NCS )=0.000 E(NOE )=104.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.598 E(kin)=52.025 temperature=2.388 | | Etotal =160.050 grad(E)=0.292 E(BOND)=33.854 E(ANGL)=43.795 | | E(DIHE)=8.791 E(IMPR)=27.381 E(VDW )=11.892 E(ELEC)=79.138 | | E(HARM)=0.000 E(CDIH)=1.860 E(NCS )=0.000 E(NOE )=4.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14983.487 E(kin)=4900.227 temperature=224.920 | | Etotal =-19883.714 grad(E)=24.246 E(BOND)=2003.946 E(ANGL)=1567.939 | | E(DIHE)=4116.584 E(IMPR)=397.000 E(VDW )=1193.248 E(ELEC)=-29276.941 | | E(HARM)=0.000 E(CDIH)=13.614 E(NCS )=0.000 E(NOE )=100.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14984.481 E(kin)=4913.433 temperature=225.526 | | Etotal =-19897.913 grad(E)=24.167 E(BOND)=1978.956 E(ANGL)=1576.884 | | E(DIHE)=4109.200 E(IMPR)=382.460 E(VDW )=1147.151 E(ELEC)=-29203.394 | | E(HARM)=0.000 E(CDIH)=14.087 E(NCS )=0.000 E(NOE )=96.742 | | 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)=43.123 E(kin)=31.972 temperature=1.468 | | Etotal =40.662 grad(E)=0.199 E(BOND)=27.317 E(ANGL)=27.507 | | E(DIHE)=7.152 E(IMPR)=15.489 E(VDW )=50.187 E(ELEC)=77.083 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=5.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14829.906 E(kin)=4944.023 temperature=226.930 | | Etotal =-19773.929 grad(E)=24.339 E(BOND)=1990.257 E(ANGL)=1597.915 | | E(DIHE)=4099.994 E(IMPR)=397.457 E(VDW )=1090.537 E(ELEC)=-29064.005 | | E(HARM)=0.000 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=100.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.793 E(kin)=52.917 temperature=2.429 | | Etotal =170.313 grad(E)=0.303 E(BOND)=32.770 E(ANGL)=42.186 | | E(DIHE)=12.205 E(IMPR)=26.828 E(VDW )=67.344 E(ELEC)=159.786 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=6.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1009809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15082.123 E(kin)=4887.602 temperature=224.340 | | Etotal =-19969.725 grad(E)=24.036 E(BOND)=1983.733 E(ANGL)=1562.271 | | E(DIHE)=4107.414 E(IMPR)=366.779 E(VDW )=1026.307 E(ELEC)=-29141.558 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=115.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15042.305 E(kin)=4913.265 temperature=225.518 | | Etotal =-19955.571 grad(E)=24.112 E(BOND)=1973.211 E(ANGL)=1574.594 | | E(DIHE)=4103.308 E(IMPR)=381.057 E(VDW )=1070.252 E(ELEC)=-29167.553 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=98.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.704 E(kin)=25.752 temperature=1.182 | | Etotal =37.886 grad(E)=0.122 E(BOND)=21.714 E(ANGL)=17.550 | | E(DIHE)=8.034 E(IMPR)=12.185 E(VDW )=50.925 E(ELEC)=42.133 | | E(HARM)=0.000 E(CDIH)=2.096 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14900.706 E(kin)=4933.771 temperature=226.459 | | Etotal =-19834.476 grad(E)=24.263 E(BOND)=1984.575 E(ANGL)=1590.142 | | E(DIHE)=4101.099 E(IMPR)=391.990 E(VDW )=1083.775 E(ELEC)=-29098.521 | | E(HARM)=0.000 E(CDIH)=12.697 E(NCS )=0.000 E(NOE )=99.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=198.020 E(kin)=47.938 temperature=2.200 | | Etotal =164.767 grad(E)=0.279 E(BOND)=30.621 E(ANGL)=37.549 | | E(DIHE)=11.103 E(IMPR)=24.271 E(VDW )=63.082 E(ELEC)=141.405 | | E(HARM)=0.000 E(CDIH)=2.578 E(NCS )=0.000 E(NOE )=6.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15091.728 E(kin)=4891.947 temperature=224.540 | | Etotal =-19983.675 grad(E)=24.059 E(BOND)=1979.796 E(ANGL)=1532.824 | | E(DIHE)=4124.224 E(IMPR)=407.949 E(VDW )=1113.803 E(ELEC)=-29243.296 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=94.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15082.253 E(kin)=4903.690 temperature=225.079 | | Etotal =-19985.943 grad(E)=24.045 E(BOND)=1959.911 E(ANGL)=1551.893 | | E(DIHE)=4111.063 E(IMPR)=387.889 E(VDW )=1045.947 E(ELEC)=-29158.303 | | E(HARM)=0.000 E(CDIH)=13.422 E(NCS )=0.000 E(NOE )=102.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.062 E(kin)=25.897 temperature=1.189 | | Etotal =28.720 grad(E)=0.158 E(BOND)=26.185 E(ANGL)=22.731 | | E(DIHE)=5.628 E(IMPR)=12.675 E(VDW )=39.541 E(ELEC)=47.983 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=8.148 | | 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)=-14946.093 E(kin)=4926.251 temperature=226.114 | | Etotal =-19872.343 grad(E)=24.209 E(BOND)=1978.409 E(ANGL)=1580.579 | | E(DIHE)=4103.590 E(IMPR)=390.965 E(VDW )=1074.318 E(ELEC)=-29113.466 | | E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=100.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.800 E(kin)=45.397 temperature=2.084 | | Etotal =157.699 grad(E)=0.271 E(BOND)=31.444 E(ANGL)=38.222 | | E(DIHE)=10.908 E(IMPR)=22.025 E(VDW )=60.363 E(ELEC)=127.445 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=7.268 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : 0.01780 -0.01384 0.00439 ang. mom. [amu A/ps] : 244700.52573 12584.18800 94716.18374 kin. ener. [Kcal/mol] : 0.23040 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-15558.973 E(kin)=4374.718 temperature=200.799 | | Etotal =-19933.691 grad(E)=24.237 E(BOND)=1946.328 E(ANGL)=1585.976 | | E(DIHE)=4124.224 E(IMPR)=438.249 E(VDW )=1113.803 E(ELEC)=-29243.296 | | E(HARM)=0.000 E(CDIH)=6.087 E(NCS )=0.000 E(NOE )=94.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16287.778 E(kin)=4380.083 temperature=201.045 | | Etotal =-20667.862 grad(E)=22.853 E(BOND)=1836.535 E(ANGL)=1444.976 | | E(DIHE)=4125.000 E(IMPR)=337.494 E(VDW )=1112.776 E(ELEC)=-29634.260 | | E(HARM)=0.000 E(CDIH)=8.756 E(NCS )=0.000 E(NOE )=100.860 | | 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)=-15992.013 E(kin)=4445.961 temperature=204.069 | | Etotal =-20437.974 grad(E)=23.167 E(BOND)=1869.998 E(ANGL)=1462.751 | | E(DIHE)=4119.024 E(IMPR)=358.150 E(VDW )=1100.764 E(ELEC)=-29464.195 | | E(HARM)=0.000 E(CDIH)=12.199 E(NCS )=0.000 E(NOE )=103.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=224.769 E(kin)=41.610 temperature=1.910 | | Etotal =196.769 grad(E)=0.300 E(BOND)=30.972 E(ANGL)=38.249 | | E(DIHE)=7.148 E(IMPR)=17.654 E(VDW )=18.562 E(ELEC)=121.595 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=8.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1013285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16297.382 E(kin)=4330.488 temperature=198.769 | | Etotal =-20627.871 grad(E)=22.932 E(BOND)=1846.345 E(ANGL)=1470.374 | | E(DIHE)=4123.770 E(IMPR)=369.495 E(VDW )=1241.930 E(ELEC)=-29796.580 | | E(HARM)=0.000 E(CDIH)=9.203 E(NCS )=0.000 E(NOE )=107.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16267.710 E(kin)=4357.333 temperature=200.001 | | Etotal =-20625.043 grad(E)=22.828 E(BOND)=1843.049 E(ANGL)=1436.064 | | E(DIHE)=4130.603 E(IMPR)=338.891 E(VDW )=1187.932 E(ELEC)=-29666.576 | | E(HARM)=0.000 E(CDIH)=10.730 E(NCS )=0.000 E(NOE )=94.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.190 E(kin)=23.540 temperature=1.081 | | Etotal =29.588 grad(E)=0.111 E(BOND)=25.399 E(ANGL)=20.806 | | E(DIHE)=12.398 E(IMPR)=11.210 E(VDW )=26.371 E(ELEC)=55.765 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=7.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16129.861 E(kin)=4401.647 temperature=202.035 | | Etotal =-20531.508 grad(E)=22.997 E(BOND)=1856.523 E(ANGL)=1449.407 | | E(DIHE)=4124.814 E(IMPR)=348.520 E(VDW )=1144.348 E(ELEC)=-29565.385 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=98.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=210.920 E(kin)=55.736 temperature=2.558 | | Etotal =168.954 grad(E)=0.283 E(BOND)=31.365 E(ANGL)=33.556 | | E(DIHE)=11.659 E(IMPR)=17.646 E(VDW )=49.189 E(ELEC)=138.517 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=8.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1015363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16355.674 E(kin)=4374.453 temperature=200.787 | | Etotal =-20730.127 grad(E)=22.525 E(BOND)=1811.263 E(ANGL)=1437.770 | | E(DIHE)=4104.143 E(IMPR)=336.508 E(VDW )=1313.746 E(ELEC)=-29848.843 | | E(HARM)=0.000 E(CDIH)=11.180 E(NCS )=0.000 E(NOE )=104.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16332.140 E(kin)=4364.944 temperature=200.350 | | Etotal =-20697.084 grad(E)=22.726 E(BOND)=1847.562 E(ANGL)=1441.093 | | E(DIHE)=4109.703 E(IMPR)=349.280 E(VDW )=1301.338 E(ELEC)=-29853.133 | | E(HARM)=0.000 E(CDIH)=11.133 E(NCS )=0.000 E(NOE )=95.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.859 E(kin)=22.073 temperature=1.013 | | Etotal =37.540 grad(E)=0.174 E(BOND)=28.053 E(ANGL)=24.578 | | E(DIHE)=10.039 E(IMPR)=14.592 E(VDW )=21.859 E(ELEC)=39.054 | | E(HARM)=0.000 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=8.358 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16197.288 E(kin)=4389.413 temperature=201.473 | | Etotal =-20586.700 grad(E)=22.907 E(BOND)=1853.536 E(ANGL)=1446.636 | | E(DIHE)=4119.777 E(IMPR)=348.773 E(VDW )=1196.678 E(ELEC)=-29661.301 | | E(HARM)=0.000 E(CDIH)=11.354 E(NCS )=0.000 E(NOE )=97.847 | | 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 150 steps ----------------------- | E(kin)+E(total)=197.764 E(kin)=50.327 temperature=2.310 | | Etotal =159.976 grad(E)=0.283 E(BOND)=30.594 E(ANGL)=31.103 | | E(DIHE)=13.227 E(IMPR)=16.694 E(VDW )=85.142 E(ELEC)=178.044 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=8.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1017085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16334.668 E(kin)=4409.312 temperature=202.387 | | Etotal =-20743.979 grad(E)=22.536 E(BOND)=1806.440 E(ANGL)=1420.828 | | E(DIHE)=4082.919 E(IMPR)=361.872 E(VDW )=1215.665 E(ELEC)=-29738.803 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=99.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16364.383 E(kin)=4355.644 temperature=199.923 | | Etotal =-20720.027 grad(E)=22.693 E(BOND)=1839.649 E(ANGL)=1431.594 | | E(DIHE)=4096.058 E(IMPR)=352.590 E(VDW )=1245.556 E(ELEC)=-29796.641 | | E(HARM)=0.000 E(CDIH)=13.406 E(NCS )=0.000 E(NOE )=97.762 | | 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)=20.127 E(kin)=24.274 temperature=1.114 | | Etotal =30.637 grad(E)=0.123 E(BOND)=21.139 E(ANGL)=25.164 | | E(DIHE)=6.115 E(IMPR)=9.033 E(VDW )=20.697 E(ELEC)=38.537 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=3.468 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16239.061 E(kin)=4380.971 temperature=201.086 | | Etotal =-20620.032 grad(E)=22.853 E(BOND)=1850.064 E(ANGL)=1442.876 | | E(DIHE)=4113.847 E(IMPR)=349.727 E(VDW )=1208.897 E(ELEC)=-29695.136 | | E(HARM)=0.000 E(CDIH)=11.867 E(NCS )=0.000 E(NOE )=97.825 | | 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 200 steps ----------------------- | E(kin)+E(total)=186.197 E(kin)=47.547 temperature=2.182 | | Etotal =150.870 grad(E)=0.269 E(BOND)=29.153 E(ANGL)=30.435 | | E(DIHE)=15.686 E(IMPR)=15.237 E(VDW )=77.408 E(ELEC)=166.073 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=7.837 | | 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] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : 0.00244 -0.00461 -0.00789 ang. mom. [amu A/ps] : -74597.13581-100575.97199 -40967.36087 kin. ener. [Kcal/mol] : 0.03903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-16971.958 E(kin)=3735.459 temperature=171.457 | | Etotal =-20707.417 grad(E)=22.591 E(BOND)=1775.483 E(ANGL)=1475.730 | | E(DIHE)=4082.919 E(IMPR)=374.490 E(VDW )=1215.665 E(ELEC)=-29738.803 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=99.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1018577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17430.136 E(kin)=3839.763 temperature=176.245 | | Etotal =-21269.899 grad(E)=21.343 E(BOND)=1679.714 E(ANGL)=1315.854 | | E(DIHE)=4121.686 E(IMPR)=303.153 E(VDW )=1215.282 E(ELEC)=-30018.081 | | E(HARM)=0.000 E(CDIH)=16.048 E(NCS )=0.000 E(NOE )=96.445 | | 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)=-17255.381 E(kin)=3869.729 temperature=177.620 | | Etotal =-21125.110 grad(E)=21.701 E(BOND)=1738.287 E(ANGL)=1333.865 | | E(DIHE)=4102.256 E(IMPR)=332.124 E(VDW )=1203.584 E(ELEC)=-29943.618 | | E(HARM)=0.000 E(CDIH)=11.179 E(NCS )=0.000 E(NOE )=97.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.014 E(kin)=41.918 temperature=1.924 | | Etotal =139.965 grad(E)=0.282 E(BOND)=32.773 E(ANGL)=47.323 | | E(DIHE)=11.320 E(IMPR)=14.146 E(VDW )=11.777 E(ELEC)=81.309 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=5.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17533.053 E(kin)=3821.490 temperature=175.406 | | Etotal =-21354.543 grad(E)=21.274 E(BOND)=1712.286 E(ANGL)=1260.953 | | E(DIHE)=4109.650 E(IMPR)=335.139 E(VDW )=1286.778 E(ELEC)=-30164.059 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=95.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17495.890 E(kin)=3825.062 temperature=175.570 | | Etotal =-21320.951 grad(E)=21.367 E(BOND)=1717.320 E(ANGL)=1296.563 | | E(DIHE)=4110.142 E(IMPR)=312.352 E(VDW )=1254.966 E(ELEC)=-30120.719 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=95.653 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.354 E(kin)=25.722 temperature=1.181 | | Etotal =34.731 grad(E)=0.162 E(BOND)=19.895 E(ANGL)=27.985 | | E(DIHE)=5.458 E(IMPR)=8.882 E(VDW )=11.490 E(ELEC)=37.371 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=5.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17375.635 E(kin)=3847.395 temperature=176.595 | | Etotal =-21223.030 grad(E)=21.534 E(BOND)=1727.803 E(ANGL)=1315.214 | | E(DIHE)=4106.199 E(IMPR)=322.238 E(VDW )=1229.275 E(ELEC)=-30032.168 | | E(HARM)=0.000 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=96.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.598 E(kin)=41.330 temperature=1.897 | | Etotal =141.374 grad(E)=0.284 E(BOND)=29.066 E(ANGL)=43.118 | | E(DIHE)=9.721 E(IMPR)=15.402 E(VDW )=28.203 E(ELEC)=108.835 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=5.728 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1020582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17637.821 E(kin)=3862.298 temperature=177.279 | | Etotal =-21500.119 grad(E)=21.073 E(BOND)=1719.593 E(ANGL)=1263.421 | | E(DIHE)=4117.717 E(IMPR)=306.936 E(VDW )=1288.604 E(ELEC)=-30298.697 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=91.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17582.493 E(kin)=3826.108 temperature=175.618 | | Etotal =-21408.601 grad(E)=21.255 E(BOND)=1708.456 E(ANGL)=1285.921 | | E(DIHE)=4121.509 E(IMPR)=310.666 E(VDW )=1282.720 E(ELEC)=-30219.784 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=92.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.826 E(kin)=21.378 temperature=0.981 | | Etotal =39.589 grad(E)=0.157 E(BOND)=21.553 E(ANGL)=26.864 | | E(DIHE)=11.489 E(IMPR)=11.241 E(VDW )=33.561 E(ELEC)=49.538 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=3.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17444.588 E(kin)=3840.299 temperature=176.269 | | Etotal =-21284.887 grad(E)=21.441 E(BOND)=1721.354 E(ANGL)=1305.450 | | E(DIHE)=4111.302 E(IMPR)=318.381 E(VDW )=1247.090 E(ELEC)=-30094.707 | | E(HARM)=0.000 E(CDIH)=11.136 E(NCS )=0.000 E(NOE )=95.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.374 E(kin)=37.307 temperature=1.712 | | Etotal =146.627 grad(E)=0.282 E(BOND)=28.306 E(ANGL)=40.874 | | E(DIHE)=12.613 E(IMPR)=15.167 E(VDW )=39.249 E(ELEC)=128.596 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1022507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17655.519 E(kin)=3837.646 temperature=176.147 | | Etotal =-21493.165 grad(E)=21.080 E(BOND)=1724.480 E(ANGL)=1301.518 | | E(DIHE)=4103.383 E(IMPR)=308.534 E(VDW )=1273.420 E(ELEC)=-30297.277 | | E(HARM)=0.000 E(CDIH)=10.872 E(NCS )=0.000 E(NOE )=81.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17634.960 E(kin)=3814.731 temperature=175.096 | | Etotal =-21449.691 grad(E)=21.159 E(BOND)=1700.097 E(ANGL)=1283.883 | | E(DIHE)=4108.285 E(IMPR)=305.594 E(VDW )=1276.704 E(ELEC)=-30225.456 | | E(HARM)=0.000 E(CDIH)=10.975 E(NCS )=0.000 E(NOE )=90.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.558 E(kin)=23.903 temperature=1.097 | | Etotal =29.503 grad(E)=0.165 E(BOND)=21.673 E(ANGL)=21.841 | | E(DIHE)=6.628 E(IMPR)=6.050 E(VDW )=7.219 E(ELEC)=36.558 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=4.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17492.181 E(kin)=3833.907 temperature=175.976 | | Etotal =-21326.088 grad(E)=21.371 E(BOND)=1716.040 E(ANGL)=1300.058 | | E(DIHE)=4110.548 E(IMPR)=315.184 E(VDW )=1254.493 E(ELEC)=-30127.394 | | E(HARM)=0.000 E(CDIH)=11.096 E(NCS )=0.000 E(NOE )=93.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.734 E(kin)=36.184 temperature=1.661 | | Etotal =146.406 grad(E)=0.285 E(BOND)=28.339 E(ANGL)=38.203 | | E(DIHE)=11.490 E(IMPR)=14.571 E(VDW )=36.508 E(ELEC)=126.262 | | E(HARM)=0.000 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=5.613 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.01809 0.02017 -0.01363 ang. mom. [amu A/ps] : 67860.95448 138264.29538 107544.87576 kin. ener. [Kcal/mol] : 0.40168 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-18206.573 E(kin)=3238.947 temperature=148.667 | | Etotal =-21445.520 grad(E)=21.237 E(BOND)=1709.632 E(ANGL)=1351.449 | | E(DIHE)=4103.383 E(IMPR)=321.097 E(VDW )=1273.420 E(ELEC)=-30297.277 | | E(HARM)=0.000 E(CDIH)=10.872 E(NCS )=0.000 E(NOE )=81.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18697.302 E(kin)=3309.324 temperature=151.897 | | Etotal =-22006.626 grad(E)=19.768 E(BOND)=1605.115 E(ANGL)=1151.237 | | E(DIHE)=4131.344 E(IMPR)=274.839 E(VDW )=1351.733 E(ELEC)=-30620.060 | | E(HARM)=0.000 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=89.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18503.650 E(kin)=3328.579 temperature=152.781 | | Etotal =-21832.228 grad(E)=20.216 E(BOND)=1611.088 E(ANGL)=1205.020 | | E(DIHE)=4115.144 E(IMPR)=285.122 E(VDW )=1275.052 E(ELEC)=-30419.087 | | E(HARM)=0.000 E(CDIH)=8.689 E(NCS )=0.000 E(NOE )=86.744 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.125 E(kin)=40.183 temperature=1.844 | | Etotal =142.447 grad(E)=0.336 E(BOND)=37.007 E(ANGL)=39.784 | | E(DIHE)=5.711 E(IMPR)=11.169 E(VDW )=30.698 E(ELEC)=117.030 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=3.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18831.390 E(kin)=3260.733 temperature=149.667 | | Etotal =-22092.123 grad(E)=19.703 E(BOND)=1584.518 E(ANGL)=1156.329 | | E(DIHE)=4101.808 E(IMPR)=285.841 E(VDW )=1335.204 E(ELEC)=-30663.836 | | E(HARM)=0.000 E(CDIH)=8.199 E(NCS )=0.000 E(NOE )=99.812 | | 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)=-18767.161 E(kin)=3283.153 temperature=150.696 | | Etotal =-22050.313 grad(E)=19.837 E(BOND)=1589.506 E(ANGL)=1165.866 | | E(DIHE)=4118.886 E(IMPR)=275.755 E(VDW )=1348.825 E(ELEC)=-30649.487 | | E(HARM)=0.000 E(CDIH)=8.614 E(NCS )=0.000 E(NOE )=91.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.034 E(kin)=23.926 temperature=1.098 | | Etotal =44.904 grad(E)=0.177 E(BOND)=36.304 E(ANGL)=21.399 | | E(DIHE)=7.638 E(IMPR)=7.348 E(VDW )=33.893 E(ELEC)=32.261 | | E(HARM)=0.000 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=4.515 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18635.405 E(kin)=3305.866 temperature=151.739 | | Etotal =-21941.271 grad(E)=20.026 E(BOND)=1600.297 E(ANGL)=1185.443 | | E(DIHE)=4117.015 E(IMPR)=280.438 E(VDW )=1311.939 E(ELEC)=-30534.287 | | E(HARM)=0.000 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=89.233 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.014 E(kin)=40.118 temperature=1.841 | | Etotal =151.803 grad(E)=0.328 E(BOND)=38.212 E(ANGL)=37.465 | | E(DIHE)=6.998 E(IMPR)=10.550 E(VDW )=49.053 E(ELEC)=143.664 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=4.794 | | 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 1024929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18866.463 E(kin)=3243.571 temperature=148.879 | | Etotal =-22110.034 grad(E)=19.922 E(BOND)=1602.043 E(ANGL)=1124.680 | | E(DIHE)=4104.356 E(IMPR)=281.597 E(VDW )=1387.731 E(ELEC)=-30723.212 | | E(HARM)=0.000 E(CDIH)=12.470 E(NCS )=0.000 E(NOE )=100.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18832.234 E(kin)=3272.840 temperature=150.223 | | Etotal =-22105.073 grad(E)=19.742 E(BOND)=1587.213 E(ANGL)=1168.303 | | E(DIHE)=4105.601 E(IMPR)=282.115 E(VDW )=1380.992 E(ELEC)=-30730.683 | | E(HARM)=0.000 E(CDIH)=10.669 E(NCS )=0.000 E(NOE )=90.717 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.885 E(kin)=21.422 temperature=0.983 | | Etotal =27.645 grad(E)=0.173 E(BOND)=30.447 E(ANGL)=23.113 | | E(DIHE)=6.807 E(IMPR)=7.102 E(VDW )=17.986 E(ELEC)=35.739 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18701.015 E(kin)=3294.857 temperature=151.233 | | Etotal =-21995.872 grad(E)=19.932 E(BOND)=1595.936 E(ANGL)=1179.730 | | E(DIHE)=4113.210 E(IMPR)=280.997 E(VDW )=1334.956 E(ELEC)=-30599.752 | | E(HARM)=0.000 E(CDIH)=9.324 E(NCS )=0.000 E(NOE )=89.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.252 E(kin)=38.319 temperature=1.759 | | Etotal =146.901 grad(E)=0.316 E(BOND)=36.339 E(ANGL)=34.338 | | E(DIHE)=8.778 E(IMPR)=9.573 E(VDW )=52.646 E(ELEC)=150.854 | | E(HARM)=0.000 E(CDIH)=2.325 E(NCS )=0.000 E(NOE )=5.008 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1027036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18908.435 E(kin)=3245.220 temperature=148.955 | | Etotal =-22153.656 grad(E)=19.896 E(BOND)=1634.218 E(ANGL)=1174.684 | | E(DIHE)=4079.331 E(IMPR)=287.064 E(VDW )=1386.963 E(ELEC)=-30823.866 | | E(HARM)=0.000 E(CDIH)=10.116 E(NCS )=0.000 E(NOE )=97.836 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18860.020 E(kin)=3273.239 temperature=150.241 | | Etotal =-22133.259 grad(E)=19.702 E(BOND)=1588.087 E(ANGL)=1163.628 | | E(DIHE)=4092.600 E(IMPR)=285.844 E(VDW )=1412.850 E(ELEC)=-30784.445 | | E(HARM)=0.000 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=98.293 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.567 E(kin)=24.434 temperature=1.122 | | Etotal =35.602 grad(E)=0.184 E(BOND)=39.815 E(ANGL)=21.435 | | E(DIHE)=10.525 E(IMPR)=9.676 E(VDW )=21.472 E(ELEC)=41.573 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=4.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18740.766 E(kin)=3289.452 temperature=150.985 | | Etotal =-22030.219 grad(E)=19.874 E(BOND)=1593.973 E(ANGL)=1175.704 | | E(DIHE)=4108.058 E(IMPR)=282.209 E(VDW )=1354.430 E(ELEC)=-30645.926 | | E(HARM)=0.000 E(CDIH)=9.464 E(NCS )=0.000 E(NOE )=91.869 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.867 E(kin)=36.580 temperature=1.679 | | Etotal =141.566 grad(E)=0.305 E(BOND)=37.393 E(ANGL)=32.370 | | E(DIHE)=12.850 E(IMPR)=9.826 E(VDW )=57.720 E(ELEC)=154.582 | | E(HARM)=0.000 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=6.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.01320 -0.02971 -0.00698 ang. mom. [amu A/ps] :-171519.74570 26174.46874-173034.10285 kin. ener. [Kcal/mol] : 0.48286 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-19356.727 E(kin)=2740.988 temperature=125.811 | | Etotal =-22097.715 grad(E)=20.114 E(BOND)=1634.218 E(ANGL)=1223.095 | | E(DIHE)=4079.331 E(IMPR)=294.593 E(VDW )=1386.963 E(ELEC)=-30823.866 | | E(HARM)=0.000 E(CDIH)=10.116 E(NCS )=0.000 E(NOE )=97.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19942.639 E(kin)=2759.979 temperature=126.683 | | Etotal =-22702.618 grad(E)=18.496 E(BOND)=1534.786 E(ANGL)=1047.172 | | E(DIHE)=4101.611 E(IMPR)=253.073 E(VDW )=1466.320 E(ELEC)=-31200.506 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=86.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19731.061 E(kin)=2794.933 temperature=128.287 | | Etotal =-22525.995 grad(E)=18.679 E(BOND)=1495.423 E(ANGL)=1083.881 | | E(DIHE)=4091.591 E(IMPR)=264.015 E(VDW )=1383.423 E(ELEC)=-30948.483 | | E(HARM)=0.000 E(CDIH)=10.940 E(NCS )=0.000 E(NOE )=93.216 | | 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 50 steps ----------------------- | E(kin)+E(total)=175.425 E(kin)=42.491 temperature=1.950 | | Etotal =144.892 grad(E)=0.396 E(BOND)=39.941 E(ANGL)=42.669 | | E(DIHE)=9.561 E(IMPR)=9.898 E(VDW )=40.593 E(ELEC)=128.802 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=6.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1029433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20056.147 E(kin)=2730.911 temperature=125.348 | | Etotal =-22787.059 grad(E)=18.222 E(BOND)=1518.188 E(ANGL)=1038.909 | | E(DIHE)=4098.081 E(IMPR)=244.778 E(VDW )=1546.472 E(ELEC)=-31338.007 | | E(HARM)=0.000 E(CDIH)=8.523 E(NCS )=0.000 E(NOE )=95.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20018.400 E(kin)=2736.017 temperature=125.583 | | Etotal =-22754.418 grad(E)=18.216 E(BOND)=1467.914 E(ANGL)=1043.239 | | E(DIHE)=4103.826 E(IMPR)=249.599 E(VDW )=1501.750 E(ELEC)=-31218.883 | | E(HARM)=0.000 E(CDIH)=9.624 E(NCS )=0.000 E(NOE )=88.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.669 E(kin)=18.829 temperature=0.864 | | Etotal =23.161 grad(E)=0.143 E(BOND)=33.999 E(ANGL)=20.502 | | E(DIHE)=6.737 E(IMPR)=5.635 E(VDW )=24.443 E(ELEC)=60.166 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=5.008 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19874.731 E(kin)=2765.475 temperature=126.935 | | Etotal =-22640.206 grad(E)=18.448 E(BOND)=1481.668 E(ANGL)=1063.560 | | E(DIHE)=4097.709 E(IMPR)=256.807 E(VDW )=1442.587 E(ELEC)=-31083.683 | | E(HARM)=0.000 E(CDIH)=10.282 E(NCS )=0.000 E(NOE )=90.865 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.546 E(kin)=44.133 temperature=2.026 | | Etotal =154.303 grad(E)=0.377 E(BOND)=39.557 E(ANGL)=39.159 | | E(DIHE)=10.287 E(IMPR)=10.809 E(VDW )=67.992 E(ELEC)=168.476 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=6.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1031165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1031880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20078.148 E(kin)=2729.473 temperature=125.282 | | Etotal =-22807.621 grad(E)=18.066 E(BOND)=1478.683 E(ANGL)=1041.798 | | E(DIHE)=4113.358 E(IMPR)=248.015 E(VDW )=1489.278 E(ELEC)=-31274.798 | | E(HARM)=0.000 E(CDIH)=6.294 E(NCS )=0.000 E(NOE )=89.750 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20072.256 E(kin)=2725.934 temperature=125.120 | | Etotal =-22798.190 grad(E)=18.109 E(BOND)=1463.818 E(ANGL)=1030.512 | | E(DIHE)=4113.260 E(IMPR)=241.833 E(VDW )=1514.853 E(ELEC)=-31262.131 | | E(HARM)=0.000 E(CDIH)=9.149 E(NCS )=0.000 E(NOE )=90.515 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.230 E(kin)=13.331 temperature=0.612 | | Etotal =13.202 grad(E)=0.118 E(BOND)=26.188 E(ANGL)=21.397 | | E(DIHE)=5.748 E(IMPR)=7.376 E(VDW )=17.725 E(ELEC)=37.173 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=4.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19940.573 E(kin)=2752.295 temperature=126.330 | | Etotal =-22692.867 grad(E)=18.335 E(BOND)=1475.718 E(ANGL)=1052.544 | | E(DIHE)=4102.892 E(IMPR)=251.816 E(VDW )=1466.676 E(ELEC)=-31143.166 | | E(HARM)=0.000 E(CDIH)=9.904 E(NCS )=0.000 E(NOE )=90.748 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.341 E(kin)=41.294 temperature=1.895 | | Etotal =146.552 grad(E)=0.353 E(BOND)=36.642 E(ANGL)=37.651 | | E(DIHE)=11.632 E(IMPR)=12.077 E(VDW )=65.934 E(ELEC)=162.664 | | E(HARM)=0.000 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=5.805 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1032627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20053.252 E(kin)=2715.229 temperature=124.629 | | Etotal =-22768.481 grad(E)=18.300 E(BOND)=1484.798 E(ANGL)=1057.827 | | E(DIHE)=4092.247 E(IMPR)=230.438 E(VDW )=1439.507 E(ELEC)=-31167.084 | | E(HARM)=0.000 E(CDIH)=8.703 E(NCS )=0.000 E(NOE )=85.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20055.619 E(kin)=2720.160 temperature=124.855 | | Etotal =-22775.780 grad(E)=18.134 E(BOND)=1460.457 E(ANGL)=1044.044 | | E(DIHE)=4108.649 E(IMPR)=243.721 E(VDW )=1468.417 E(ELEC)=-31199.354 | | E(HARM)=0.000 E(CDIH)=8.556 E(NCS )=0.000 E(NOE )=89.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.543 E(kin)=16.227 temperature=0.745 | | Etotal =19.328 grad(E)=0.144 E(BOND)=31.620 E(ANGL)=17.238 | | E(DIHE)=7.705 E(IMPR)=8.275 E(VDW )=22.665 E(ELEC)=40.812 | | E(HARM)=0.000 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=5.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19969.334 E(kin)=2744.261 temperature=125.961 | | Etotal =-22713.595 grad(E)=18.285 E(BOND)=1471.903 E(ANGL)=1050.419 | | E(DIHE)=4104.332 E(IMPR)=249.792 E(VDW )=1467.111 E(ELEC)=-31157.213 | | E(HARM)=0.000 E(CDIH)=9.567 E(NCS )=0.000 E(NOE )=90.494 | | 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 200 steps ----------------------- | E(kin)+E(total)=164.918 E(kin)=39.222 temperature=1.800 | | Etotal =132.251 grad(E)=0.326 E(BOND)=36.064 E(ANGL)=33.927 | | E(DIHE)=11.070 E(IMPR)=11.781 E(VDW )=58.219 E(ELEC)=144.406 | | E(HARM)=0.000 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=5.748 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.01459 0.00514 -0.00582 ang. mom. [amu A/ps] : 125432.61326 -17974.90944 -42674.02084 kin. ener. [Kcal/mol] : 0.11925 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-20559.478 E(kin)=2170.623 temperature=99.631 | | Etotal =-22730.100 grad(E)=18.452 E(BOND)=1484.798 E(ANGL)=1096.207 | | E(DIHE)=4092.247 E(IMPR)=230.438 E(VDW )=1439.507 E(ELEC)=-31167.084 | | E(HARM)=0.000 E(CDIH)=8.703 E(NCS )=0.000 E(NOE )=85.084 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1034394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21187.984 E(kin)=2203.052 temperature=101.120 | | Etotal =-23391.036 grad(E)=16.488 E(BOND)=1344.308 E(ANGL)=881.585 | | E(DIHE)=4115.093 E(IMPR)=222.128 E(VDW )=1482.069 E(ELEC)=-31531.848 | | E(HARM)=0.000 E(CDIH)=6.843 E(NCS )=0.000 E(NOE )=88.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20937.977 E(kin)=2255.337 temperature=103.520 | | Etotal =-23193.313 grad(E)=16.833 E(BOND)=1362.255 E(ANGL)=946.354 | | E(DIHE)=4101.378 E(IMPR)=223.320 E(VDW )=1454.608 E(ELEC)=-31378.691 | | E(HARM)=0.000 E(CDIH)=8.254 E(NCS )=0.000 E(NOE )=89.209 | | 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)=186.222 E(kin)=36.764 temperature=1.687 | | Etotal =159.944 grad(E)=0.400 E(BOND)=35.749 E(ANGL)=42.785 | | E(DIHE)=6.734 E(IMPR)=5.487 E(VDW )=11.500 E(ELEC)=116.068 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=1.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1035026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1035773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21234.885 E(kin)=2197.783 temperature=100.878 | | Etotal =-23432.668 grad(E)=16.104 E(BOND)=1365.235 E(ANGL)=912.328 | | E(DIHE)=4111.530 E(IMPR)=213.637 E(VDW )=1574.886 E(ELEC)=-31709.818 | | E(HARM)=0.000 E(CDIH)=8.316 E(NCS )=0.000 E(NOE )=91.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21225.111 E(kin)=2183.421 temperature=100.219 | | Etotal =-23408.531 grad(E)=16.347 E(BOND)=1330.518 E(ANGL)=896.418 | | E(DIHE)=4120.068 E(IMPR)=219.541 E(VDW )=1528.177 E(ELEC)=-31599.950 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=88.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.567 E(kin)=17.254 temperature=0.792 | | Etotal =17.581 grad(E)=0.193 E(BOND)=25.674 E(ANGL)=18.804 | | E(DIHE)=5.196 E(IMPR)=6.349 E(VDW )=33.222 E(ELEC)=59.563 | | E(HARM)=0.000 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=4.616 | | 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)=-21081.544 E(kin)=2219.379 temperature=101.869 | | Etotal =-23300.922 grad(E)=16.590 E(BOND)=1346.387 E(ANGL)=921.386 | | E(DIHE)=4110.723 E(IMPR)=221.430 E(VDW )=1491.393 E(ELEC)=-31489.321 | | E(HARM)=0.000 E(CDIH)=8.259 E(NCS )=0.000 E(NOE )=88.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.953 E(kin)=46.018 temperature=2.112 | | Etotal =156.605 grad(E)=0.397 E(BOND)=34.934 E(ANGL)=41.418 | | E(DIHE)=11.113 E(IMPR)=6.227 E(VDW )=44.397 E(ELEC)=144.044 | | E(HARM)=0.000 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1036534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1037733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21258.245 E(kin)=2232.620 temperature=102.477 | | Etotal =-23490.865 grad(E)=16.112 E(BOND)=1372.769 E(ANGL)=921.148 | | E(DIHE)=4100.069 E(IMPR)=208.633 E(VDW )=1614.352 E(ELEC)=-31797.107 | | E(HARM)=0.000 E(CDIH)=8.122 E(NCS )=0.000 E(NOE )=81.148 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-21241.719 E(kin)=2182.873 temperature=100.194 | | Etotal =-23424.592 grad(E)=16.318 E(BOND)=1338.495 E(ANGL)=910.154 | | E(DIHE)=4110.973 E(IMPR)=217.943 E(VDW )=1578.887 E(ELEC)=-31676.460 | | E(HARM)=0.000 E(CDIH)=9.289 E(NCS )=0.000 E(NOE )=86.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.867 E(kin)=19.786 temperature=0.908 | | Etotal =21.385 grad(E)=0.162 E(BOND)=25.241 E(ANGL)=15.565 | | E(DIHE)=6.370 E(IMPR)=5.592 E(VDW )=25.511 E(ELEC)=43.676 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=4.823 | | 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)=-21134.936 E(kin)=2207.210 temperature=101.311 | | Etotal =-23342.146 grad(E)=16.499 E(BOND)=1343.756 E(ANGL)=917.642 | | E(DIHE)=4110.806 E(IMPR)=220.268 E(VDW )=1520.557 E(ELEC)=-31551.701 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=87.923 | | 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 150 steps ----------------------- | E(kin)+E(total)=176.212 E(kin)=42.877 temperature=1.968 | | Etotal =141.072 grad(E)=0.361 E(BOND)=32.246 E(ANGL)=35.390 | | E(DIHE)=9.792 E(IMPR)=6.243 E(VDW )=56.852 E(ELEC)=149.167 | | E(HARM)=0.000 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=4.151 | | 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 1038390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21255.803 E(kin)=2173.224 temperature=99.751 | | Etotal =-23429.027 grad(E)=16.319 E(BOND)=1384.132 E(ANGL)=946.065 | | E(DIHE)=4073.503 E(IMPR)=209.928 E(VDW )=1626.590 E(ELEC)=-31767.058 | | E(HARM)=0.000 E(CDIH)=9.376 E(NCS )=0.000 E(NOE )=88.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21267.573 E(kin)=2177.041 temperature=99.926 | | Etotal =-23444.614 grad(E)=16.259 E(BOND)=1335.731 E(ANGL)=908.059 | | E(DIHE)=4086.902 E(IMPR)=216.066 E(VDW )=1604.852 E(ELEC)=-31695.600 | | E(HARM)=0.000 E(CDIH)=9.914 E(NCS )=0.000 E(NOE )=89.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.518 E(kin)=14.882 temperature=0.683 | | Etotal =18.161 grad(E)=0.141 E(BOND)=30.544 E(ANGL)=18.314 | | E(DIHE)=7.730 E(IMPR)=7.109 E(VDW )=10.869 E(ELEC)=34.794 | | E(HARM)=0.000 E(CDIH)=1.253 E(NCS )=0.000 E(NOE )=4.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21168.095 E(kin)=2199.668 temperature=100.964 | | Etotal =-23367.763 grad(E)=16.439 E(BOND)=1341.750 E(ANGL)=915.246 | | E(DIHE)=4104.830 E(IMPR)=219.217 E(VDW )=1541.631 E(ELEC)=-31587.675 | | E(HARM)=0.000 E(CDIH)=8.931 E(NCS )=0.000 E(NOE )=88.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.139 E(kin)=40.060 temperature=1.839 | | Etotal =130.296 grad(E)=0.337 E(BOND)=32.018 E(ANGL)=32.255 | | E(DIHE)=13.928 E(IMPR)=6.722 E(VDW )=61.530 E(ELEC)=144.476 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=4.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.00598 0.01487 -0.00979 ang. mom. [amu A/ps] : 20457.04085 -47044.15159 25577.01607 kin. ener. [Kcal/mol] : 0.15406 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-21784.652 E(kin)=1644.375 temperature=75.477 | | Etotal =-23429.027 grad(E)=16.319 E(BOND)=1384.132 E(ANGL)=946.065 | | E(DIHE)=4073.503 E(IMPR)=209.928 E(VDW )=1626.590 E(ELEC)=-31767.058 | | E(HARM)=0.000 E(CDIH)=9.376 E(NCS )=0.000 E(NOE )=88.437 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1040246 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22398.417 E(kin)=1664.806 temperature=76.414 | | Etotal =-24063.223 grad(E)=14.015 E(BOND)=1223.291 E(ANGL)=784.463 | | E(DIHE)=4096.102 E(IMPR)=182.578 E(VDW )=1686.633 E(ELEC)=-32122.726 | | E(HARM)=0.000 E(CDIH)=7.174 E(NCS )=0.000 E(NOE )=79.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22173.827 E(kin)=1708.644 temperature=78.426 | | Etotal =-23882.471 grad(E)=14.533 E(BOND)=1228.499 E(ANGL)=810.303 | | E(DIHE)=4078.998 E(IMPR)=195.506 E(VDW )=1638.005 E(ELEC)=-31933.919 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=91.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=182.159 E(kin)=42.585 temperature=1.955 | | Etotal =148.924 grad(E)=0.474 E(BOND)=34.416 E(ANGL)=41.314 | | E(DIHE)=8.968 E(IMPR)=6.514 E(VDW )=25.641 E(ELEC)=112.565 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22449.608 E(kin)=1650.112 temperature=75.740 | | Etotal =-24099.720 grad(E)=13.729 E(BOND)=1242.184 E(ANGL)=733.599 | | E(DIHE)=4101.657 E(IMPR)=190.966 E(VDW )=1733.103 E(ELEC)=-32191.427 | | E(HARM)=0.000 E(CDIH)=7.902 E(NCS )=0.000 E(NOE )=82.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22420.319 E(kin)=1639.385 temperature=75.247 | | Etotal =-24059.704 grad(E)=14.040 E(BOND)=1205.631 E(ANGL)=774.159 | | E(DIHE)=4103.630 E(IMPR)=188.346 E(VDW )=1701.868 E(ELEC)=-32122.536 | | E(HARM)=0.000 E(CDIH)=7.913 E(NCS )=0.000 E(NOE )=81.285 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.356 E(kin)=19.491 temperature=0.895 | | Etotal =25.409 grad(E)=0.243 E(BOND)=24.300 E(ANGL)=16.020 | | E(DIHE)=3.460 E(IMPR)=4.798 E(VDW )=16.273 E(ELEC)=32.499 | | E(HARM)=0.000 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=2.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22297.073 E(kin)=1674.014 temperature=76.837 | | Etotal =-23971.087 grad(E)=14.287 E(BOND)=1217.065 E(ANGL)=792.231 | | E(DIHE)=4091.314 E(IMPR)=191.926 E(VDW )=1669.937 E(ELEC)=-32028.227 | | E(HARM)=0.000 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=86.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.560 E(kin)=47.916 temperature=2.199 | | Etotal =138.798 grad(E)=0.451 E(BOND)=31.910 E(ANGL)=36.171 | | E(DIHE)=14.067 E(IMPR)=6.749 E(VDW )=38.480 E(ELEC)=125.529 | | E(HARM)=0.000 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=6.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22436.225 E(kin)=1645.684 temperature=75.537 | | Etotal =-24081.909 grad(E)=13.847 E(BOND)=1215.380 E(ANGL)=769.967 | | E(DIHE)=4103.444 E(IMPR)=181.710 E(VDW )=1645.979 E(ELEC)=-32088.888 | | E(HARM)=0.000 E(CDIH)=6.702 E(NCS )=0.000 E(NOE )=83.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22456.594 E(kin)=1632.410 temperature=74.927 | | Etotal =-24089.003 grad(E)=13.965 E(BOND)=1194.261 E(ANGL)=768.384 | | E(DIHE)=4102.269 E(IMPR)=187.459 E(VDW )=1702.927 E(ELEC)=-32134.055 | | E(HARM)=0.000 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=81.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.908 E(kin)=15.423 temperature=0.708 | | Etotal =20.665 grad(E)=0.169 E(BOND)=22.459 E(ANGL)=11.731 | | E(DIHE)=2.417 E(IMPR)=4.482 E(VDW )=32.610 E(ELEC)=48.759 | | E(HARM)=0.000 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=2.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22350.246 E(kin)=1660.146 temperature=76.200 | | Etotal =-24010.393 grad(E)=14.179 E(BOND)=1209.464 E(ANGL)=784.282 | | E(DIHE)=4094.966 E(IMPR)=190.437 E(VDW )=1680.933 E(ELEC)=-32063.503 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=84.856 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.214 E(kin)=44.661 temperature=2.050 | | Etotal =126.789 grad(E)=0.410 E(BOND)=31.024 E(ANGL)=32.318 | | E(DIHE)=12.670 E(IMPR)=6.441 E(VDW )=39.793 E(ELEC)=117.415 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=5.748 | | 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 1041435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041922 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22407.480 E(kin)=1627.362 temperature=74.696 | | Etotal =-24034.842 grad(E)=14.219 E(BOND)=1207.956 E(ANGL)=802.299 | | E(DIHE)=4090.611 E(IMPR)=179.172 E(VDW )=1650.246 E(ELEC)=-32051.746 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=79.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22426.407 E(kin)=1630.599 temperature=74.844 | | Etotal =-24057.006 grad(E)=14.021 E(BOND)=1198.198 E(ANGL)=783.664 | | E(DIHE)=4098.966 E(IMPR)=185.893 E(VDW )=1639.971 E(ELEC)=-32054.301 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=83.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.623 E(kin)=7.818 temperature=0.359 | | Etotal =12.398 grad(E)=0.073 E(BOND)=21.080 E(ANGL)=11.513 | | E(DIHE)=4.035 E(IMPR)=5.380 E(VDW )=9.363 E(ELEC)=24.936 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=3.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22369.287 E(kin)=1652.759 temperature=75.861 | | Etotal =-24022.046 grad(E)=14.140 E(BOND)=1206.647 E(ANGL)=784.127 | | E(DIHE)=4095.966 E(IMPR)=189.301 E(VDW )=1670.693 E(ELEC)=-32061.203 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=84.396 | | 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 200 steps ----------------------- | E(kin)+E(total)=146.051 E(kin)=40.926 temperature=1.878 | | Etotal =111.814 grad(E)=0.363 E(BOND)=29.271 E(ANGL)=28.575 | | E(DIHE)=11.290 E(IMPR)=6.498 E(VDW )=39.040 E(ELEC)=102.523 | | E(HARM)=0.000 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=5.263 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : -0.00026 0.00025 0.00311 ang. mom. [amu A/ps] : -68081.95327 12367.20463 -72559.51503 kin. ener. [Kcal/mol] : 0.00428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-22951.941 E(kin)=1082.900 temperature=49.705 | | Etotal =-24034.842 grad(E)=14.219 E(BOND)=1207.956 E(ANGL)=802.299 | | E(DIHE)=4090.611 E(IMPR)=179.172 E(VDW )=1650.246 E(ELEC)=-32051.746 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=79.318 | | 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 1042830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23550.898 E(kin)=1117.089 temperature=51.274 | | Etotal =-24667.987 grad(E)=11.515 E(BOND)=1067.792 E(ANGL)=649.137 | | E(DIHE)=4090.856 E(IMPR)=154.861 E(VDW )=1701.264 E(ELEC)=-32417.663 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=79.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23337.402 E(kin)=1162.280 temperature=53.348 | | Etotal =-24499.682 grad(E)=12.086 E(BOND)=1082.131 E(ANGL)=679.278 | | E(DIHE)=4092.470 E(IMPR)=157.734 E(VDW )=1641.583 E(ELEC)=-32240.281 | | E(HARM)=0.000 E(CDIH)=7.292 E(NCS )=0.000 E(NOE )=80.112 | | 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)=184.164 E(kin)=43.377 temperature=1.991 | | Etotal =149.780 grad(E)=0.533 E(BOND)=34.353 E(ANGL)=32.662 | | E(DIHE)=2.405 E(IMPR)=5.884 E(VDW )=25.506 E(ELEC)=108.907 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=2.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1043564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23626.537 E(kin)=1098.184 temperature=50.406 | | Etotal =-24724.721 grad(E)=11.187 E(BOND)=1104.265 E(ANGL)=624.128 | | E(DIHE)=4080.609 E(IMPR)=159.533 E(VDW )=1816.085 E(ELEC)=-32597.810 | | E(HARM)=0.000 E(CDIH)=6.476 E(NCS )=0.000 E(NOE )=81.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23594.457 E(kin)=1097.717 temperature=50.385 | | Etotal =-24692.174 grad(E)=11.461 E(BOND)=1058.661 E(ANGL)=641.445 | | E(DIHE)=4087.404 E(IMPR)=152.890 E(VDW )=1794.052 E(ELEC)=-32513.813 | | E(HARM)=0.000 E(CDIH)=7.111 E(NCS )=0.000 E(NOE )=80.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.545 E(kin)=13.299 temperature=0.610 | | Etotal =23.807 grad(E)=0.215 E(BOND)=24.567 E(ANGL)=9.898 | | E(DIHE)=3.504 E(IMPR)=3.304 E(VDW )=35.328 E(ELEC)=52.252 | | E(HARM)=0.000 E(CDIH)=0.803 E(NCS )=0.000 E(NOE )=1.099 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-23465.929 E(kin)=1129.999 temperature=51.867 | | Etotal =-24595.928 grad(E)=11.774 E(BOND)=1070.396 E(ANGL)=660.361 | | E(DIHE)=4089.937 E(IMPR)=155.312 E(VDW )=1717.818 E(ELEC)=-32377.047 | | E(HARM)=0.000 E(CDIH)=7.201 E(NCS )=0.000 E(NOE )=80.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.602 E(kin)=45.512 temperature=2.089 | | Etotal =144.096 grad(E)=0.513 E(BOND)=32.086 E(ANGL)=30.663 | | E(DIHE)=3.930 E(IMPR)=5.351 E(VDW )=82.225 E(ELEC)=161.247 | | E(HARM)=0.000 E(CDIH)=0.763 E(NCS )=0.000 E(NOE )=2.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1044355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1044991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23624.032 E(kin)=1100.023 temperature=50.491 | | Etotal =-24724.054 grad(E)=11.277 E(BOND)=1083.652 E(ANGL)=638.872 | | E(DIHE)=4076.324 E(IMPR)=152.189 E(VDW )=1776.535 E(ELEC)=-32538.734 | | E(HARM)=0.000 E(CDIH)=7.245 E(NCS )=0.000 E(NOE )=79.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23627.256 E(kin)=1089.399 temperature=50.003 | | Etotal =-24716.655 grad(E)=11.369 E(BOND)=1058.844 E(ANGL)=643.190 | | E(DIHE)=4080.302 E(IMPR)=155.136 E(VDW )=1797.561 E(ELEC)=-32539.502 | | E(HARM)=0.000 E(CDIH)=6.739 E(NCS )=0.000 E(NOE )=81.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.501 E(kin)=11.278 temperature=0.518 | | Etotal =11.485 grad(E)=0.172 E(BOND)=23.649 E(ANGL)=8.297 | | E(DIHE)=1.675 E(IMPR)=3.974 E(VDW )=11.825 E(ELEC)=28.705 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=1.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23519.705 E(kin)=1116.466 temperature=51.246 | | Etotal =-24636.170 grad(E)=11.639 E(BOND)=1066.545 E(ANGL)=654.638 | | E(DIHE)=4086.725 E(IMPR)=155.253 E(VDW )=1744.399 E(ELEC)=-32431.199 | | E(HARM)=0.000 E(CDIH)=7.047 E(NCS )=0.000 E(NOE )=80.421 | | 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 150 steps ----------------------- | E(kin)+E(total)=168.103 E(kin)=42.303 temperature=1.942 | | Etotal =130.864 grad(E)=0.471 E(BOND)=30.040 E(ANGL)=26.745 | | E(DIHE)=5.645 E(IMPR)=4.936 E(VDW )=77.247 E(ELEC)=153.209 | | E(HARM)=0.000 E(CDIH)=1.006 E(NCS )=0.000 E(NOE )=1.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23578.239 E(kin)=1067.122 temperature=48.981 | | Etotal =-24645.361 grad(E)=11.730 E(BOND)=1100.649 E(ANGL)=671.266 | | E(DIHE)=4069.872 E(IMPR)=154.650 E(VDW )=1732.710 E(ELEC)=-32466.949 | | E(HARM)=0.000 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=83.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23609.773 E(kin)=1083.329 temperature=49.725 | | Etotal =-24693.102 grad(E)=11.419 E(BOND)=1058.033 E(ANGL)=650.399 | | E(DIHE)=4075.980 E(IMPR)=154.150 E(VDW )=1742.753 E(ELEC)=-32462.183 | | E(HARM)=0.000 E(CDIH)=7.723 E(NCS )=0.000 E(NOE )=80.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.404 E(kin)=8.401 temperature=0.386 | | Etotal =19.414 grad(E)=0.126 E(BOND)=29.004 E(ANGL)=12.132 | | E(DIHE)=5.095 E(IMPR)=2.778 E(VDW )=9.306 E(ELEC)=30.997 | | E(HARM)=0.000 E(CDIH)=1.053 E(NCS )=0.000 E(NOE )=2.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23542.222 E(kin)=1108.181 temperature=50.865 | | Etotal =-24650.403 grad(E)=11.584 E(BOND)=1064.417 E(ANGL)=653.578 | | E(DIHE)=4084.039 E(IMPR)=154.978 E(VDW )=1743.987 E(ELEC)=-32438.945 | | E(HARM)=0.000 E(CDIH)=7.216 E(NCS )=0.000 E(NOE )=80.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.887 E(kin)=39.569 temperature=1.816 | | Etotal =116.387 grad(E)=0.423 E(BOND)=30.012 E(ANGL)=24.013 | | E(DIHE)=7.214 E(IMPR)=4.520 E(VDW )=67.063 E(ELEC)=134.257 | | E(HARM)=0.000 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=2.191 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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 7309 SELRPN: 1477 atoms have been selected out of 7309 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 7309 SELRPN: 1477 atoms have been selected out of 7309 SELRPN: 1477 atoms have been selected out of 7309 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 SELRPN: 7309 atoms have been selected out of 7309 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 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 SELRPN: 8 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 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 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 SELRPN: 26 atoms have been selected out of 7309 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 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 SELRPN: 2 atoms have been selected out of 7309 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 170 atoms have been selected out of 7309 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 SELRPN: 188 atoms have been selected out of 7309 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7309 atoms have been selected out of 7309 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= 21927 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 velocity [A/ps] : 0.00197 0.00012 0.00019 ang. mom. [amu A/ps] : -890.85407 54335.08083 55740.65858 kin. ener. [Kcal/mol] : 0.00172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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)=-24097.467 E(kin)=547.894 temperature=25.148 | | Etotal =-24645.361 grad(E)=11.730 E(BOND)=1100.649 E(ANGL)=671.266 | | E(DIHE)=4069.872 E(IMPR)=154.650 E(VDW )=1732.710 E(ELEC)=-32466.949 | | E(HARM)=0.000 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=83.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24711.493 E(kin)=569.287 temperature=26.130 | | Etotal =-25280.780 grad(E)=8.065 E(BOND)=950.520 E(ANGL)=517.550 | | E(DIHE)=4074.569 E(IMPR)=117.845 E(VDW )=1756.977 E(ELEC)=-32777.424 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=73.709 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-24497.977 E(kin)=619.338 temperature=28.428 | | Etotal =-25117.315 grad(E)=8.761 E(BOND)=941.749 E(ANGL)=547.013 | | E(DIHE)=4071.889 E(IMPR)=126.184 E(VDW )=1715.040 E(ELEC)=-32602.941 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=77.119 | | 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)=184.406 E(kin)=45.217 temperature=2.075 | | Etotal =146.499 grad(E)=0.736 E(BOND)=35.777 E(ANGL)=29.713 | | E(DIHE)=2.420 E(IMPR)=5.511 E(VDW )=19.044 E(ELEC)=105.011 | | E(HARM)=0.000 E(CDIH)=0.549 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24780.205 E(kin)=553.280 temperature=25.395 | | Etotal =-25333.485 grad(E)=7.632 E(BOND)=948.495 E(ANGL)=505.820 | | E(DIHE)=4074.552 E(IMPR)=121.109 E(VDW )=1854.003 E(ELEC)=-32923.594 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=80.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24754.189 E(kin)=552.415 temperature=25.356 | | Etotal =-25306.604 grad(E)=7.908 E(BOND)=918.090 E(ANGL)=513.501 | | E(DIHE)=4076.607 E(IMPR)=121.689 E(VDW )=1815.701 E(ELEC)=-32833.918 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=76.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.607 E(kin)=10.602 temperature=0.487 | | Etotal =18.892 grad(E)=0.228 E(BOND)=23.988 E(ANGL)=8.104 | | E(DIHE)=1.577 E(IMPR)=2.585 E(VDW )=28.542 E(ELEC)=50.298 | | E(HARM)=0.000 E(CDIH)=0.495 E(NCS )=0.000 E(NOE )=2.753 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-24626.083 E(kin)=585.876 temperature=26.892 | | Etotal =-25211.960 grad(E)=8.334 E(BOND)=929.920 E(ANGL)=530.257 | | E(DIHE)=4074.248 E(IMPR)=123.937 E(VDW )=1765.371 E(ELEC)=-32718.430 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=76.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.268 E(kin)=46.884 temperature=2.152 | | Etotal =140.950 grad(E)=0.692 E(BOND)=32.675 E(ANGL)=27.478 | | E(DIHE)=3.121 E(IMPR)=4.856 E(VDW )=55.873 E(ELEC)=141.831 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=2.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24768.572 E(kin)=555.639 temperature=25.504 | | Etotal =-25324.211 grad(E)=7.711 E(BOND)=931.270 E(ANGL)=505.650 | | E(DIHE)=4076.105 E(IMPR)=114.906 E(VDW )=1800.620 E(ELEC)=-32837.122 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=78.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24775.736 E(kin)=543.432 temperature=24.943 | | Etotal =-25319.169 grad(E)=7.838 E(BOND)=915.348 E(ANGL)=512.527 | | E(DIHE)=4076.949 E(IMPR)=115.931 E(VDW )=1856.948 E(ELEC)=-32879.122 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=76.427 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.499 E(kin)=8.152 temperature=0.374 | | Etotal =10.984 grad(E)=0.171 E(BOND)=23.244 E(ANGL)=6.593 | | E(DIHE)=1.862 E(IMPR)=2.683 E(VDW )=22.860 E(ELEC)=33.045 | | E(HARM)=0.000 E(CDIH)=0.392 E(NCS )=0.000 E(NOE )=2.347 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-24675.968 E(kin)=571.728 temperature=26.242 | | Etotal =-25247.696 grad(E)=8.169 E(BOND)=925.063 E(ANGL)=524.347 | | E(DIHE)=4075.148 E(IMPR)=121.268 E(VDW )=1795.896 E(ELEC)=-32771.994 | | E(HARM)=0.000 E(CDIH)=6.041 E(NCS )=0.000 E(NOE )=76.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.490 E(kin)=43.450 temperature=1.994 | | Etotal =125.853 grad(E)=0.619 E(BOND)=30.644 E(ANGL)=24.243 | | E(DIHE)=3.045 E(IMPR)=5.689 E(VDW )=64.180 E(ELEC)=139.689 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=2.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1047095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24740.874 E(kin)=524.321 temperature=24.066 | | Etotal =-25265.195 grad(E)=8.209 E(BOND)=942.120 E(ANGL)=533.136 | | E(DIHE)=4068.960 E(IMPR)=117.591 E(VDW )=1739.560 E(ELEC)=-32748.171 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=75.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24763.396 E(kin)=540.798 temperature=24.823 | | Etotal =-25304.194 grad(E)=7.885 E(BOND)=909.249 E(ANGL)=517.719 | | E(DIHE)=4074.048 E(IMPR)=116.096 E(VDW )=1760.518 E(ELEC)=-32763.273 | | E(HARM)=0.000 E(CDIH)=6.012 E(NCS )=0.000 E(NOE )=75.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.533 E(kin)=6.481 temperature=0.297 | | Etotal =13.432 grad(E)=0.112 E(BOND)=22.989 E(ANGL)=5.859 | | E(DIHE)=2.884 E(IMPR)=2.670 E(VDW )=14.478 E(ELEC)=30.130 | | E(HARM)=0.000 E(CDIH)=0.454 E(NCS )=0.000 E(NOE )=2.414 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24697.825 E(kin)=563.996 temperature=25.887 | | Etotal =-25261.820 grad(E)=8.098 E(BOND)=921.109 E(ANGL)=522.690 | | E(DIHE)=4074.873 E(IMPR)=119.975 E(VDW )=1787.052 E(ELEC)=-32769.814 | | E(HARM)=0.000 E(CDIH)=6.034 E(NCS )=0.000 E(NOE )=76.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.296 E(kin)=40.073 temperature=1.839 | | Etotal =111.906 grad(E)=0.553 E(BOND)=29.720 E(ANGL)=21.391 | | E(DIHE)=3.043 E(IMPR)=5.574 E(VDW )=58.107 E(ELEC)=121.967 | | E(HARM)=0.000 E(CDIH)=0.601 E(NCS )=0.000 E(NOE )=2.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.13741 3.84759 -12.89927 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= 21927 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25265.195 grad(E)=8.209 E(BOND)=942.120 E(ANGL)=533.136 | | E(DIHE)=4068.960 E(IMPR)=117.591 E(VDW )=1739.560 E(ELEC)=-32748.171 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=75.653 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-25273.306 grad(E)=8.013 E(BOND)=938.261 E(ANGL)=529.852 | | E(DIHE)=4068.942 E(IMPR)=116.786 E(VDW )=1739.493 E(ELEC)=-32748.216 | | E(HARM)=0.000 E(CDIH)=5.934 E(NCS )=0.000 E(NOE )=75.642 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-25337.427 grad(E)=6.344 E(BOND)=906.990 E(ANGL)=504.122 | | E(DIHE)=4068.823 E(IMPR)=110.979 E(VDW )=1738.947 E(ELEC)=-32748.616 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=75.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25436.049 grad(E)=4.824 E(BOND)=846.545 E(ANGL)=468.348 | | E(DIHE)=4068.969 E(IMPR)=111.069 E(VDW )=1737.868 E(ELEC)=-32750.012 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=75.260 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25458.264 grad(E)=7.516 E(BOND)=812.489 E(ANGL)=460.089 | | E(DIHE)=4069.061 E(IMPR)=129.471 E(VDW )=1735.997 E(ELEC)=-32745.960 | | E(HARM)=0.000 E(CDIH)=5.851 E(NCS )=0.000 E(NOE )=74.737 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25472.386 grad(E)=4.247 E(BOND)=822.231 E(ANGL)=462.041 | | E(DIHE)=4068.969 E(IMPR)=104.473 E(VDW )=1736.634 E(ELEC)=-32747.520 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=74.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25512.225 grad(E)=2.570 E(BOND)=799.694 E(ANGL)=450.713 | | E(DIHE)=4069.103 E(IMPR)=96.874 E(VDW )=1734.578 E(ELEC)=-32743.389 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=74.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25520.489 grad(E)=3.197 E(BOND)=792.378 E(ANGL)=446.544 | | E(DIHE)=4069.318 E(IMPR)=98.517 E(VDW )=1733.313 E(ELEC)=-32740.473 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=74.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25529.546 grad(E)=4.867 E(BOND)=783.298 E(ANGL)=440.372 | | E(DIHE)=4069.172 E(IMPR)=105.610 E(VDW )=1730.508 E(ELEC)=-32737.693 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=73.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25536.829 grad(E)=2.624 E(BOND)=785.544 E(ANGL)=441.863 | | E(DIHE)=4069.163 E(IMPR)=94.378 E(VDW )=1731.572 E(ELEC)=-32738.804 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=73.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25553.128 grad(E)=1.988 E(BOND)=779.171 E(ANGL)=437.466 | | E(DIHE)=4069.237 E(IMPR)=92.212 E(VDW )=1729.249 E(ELEC)=-32739.554 | | E(HARM)=0.000 E(CDIH)=5.679 E(NCS )=0.000 E(NOE )=73.413 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-25558.027 grad(E)=2.958 E(BOND)=776.010 E(ANGL)=435.057 | | E(DIHE)=4069.413 E(IMPR)=95.634 E(VDW )=1727.227 E(ELEC)=-32740.248 | | E(HARM)=0.000 E(CDIH)=5.766 E(NCS )=0.000 E(NOE )=73.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25578.808 grad(E)=2.793 E(BOND)=771.805 E(ANGL)=430.233 | | E(DIHE)=4070.163 E(IMPR)=94.215 E(VDW )=1722.170 E(ELEC)=-32745.637 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=72.463 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25578.816 grad(E)=2.739 E(BOND)=771.796 E(ANGL)=430.267 | | E(DIHE)=4070.145 E(IMPR)=93.997 E(VDW )=1722.260 E(ELEC)=-32745.534 | | E(HARM)=0.000 E(CDIH)=5.779 E(NCS )=0.000 E(NOE )=72.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25595.968 grad(E)=2.438 E(BOND)=770.586 E(ANGL)=427.429 | | E(DIHE)=4070.823 E(IMPR)=93.141 E(VDW )=1718.476 E(ELEC)=-32754.060 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=71.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25595.992 grad(E)=2.349 E(BOND)=770.491 E(ANGL)=427.438 | | E(DIHE)=4070.792 E(IMPR)=92.792 E(VDW )=1718.599 E(ELEC)=-32753.756 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=71.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25613.686 grad(E)=1.719 E(BOND)=771.457 E(ANGL)=424.014 | | E(DIHE)=4070.774 E(IMPR)=90.178 E(VDW )=1716.219 E(ELEC)=-32763.661 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=71.604 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-25617.077 grad(E)=2.401 E(BOND)=774.789 E(ANGL)=423.297 | | E(DIHE)=4070.905 E(IMPR)=92.122 E(VDW )=1714.878 E(ELEC)=-32770.266 | | E(HARM)=0.000 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=71.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25638.529 grad(E)=2.733 E(BOND)=779.885 E(ANGL)=419.932 | | E(DIHE)=4070.786 E(IMPR)=94.274 E(VDW )=1711.760 E(ELEC)=-32791.905 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=71.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25638.535 grad(E)=2.782 E(BOND)=780.077 E(ANGL)=419.953 | | E(DIHE)=4070.786 E(IMPR)=94.483 E(VDW )=1711.718 E(ELEC)=-32792.291 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=71.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-25645.937 grad(E)=4.303 E(BOND)=789.080 E(ANGL)=420.648 | | E(DIHE)=4071.362 E(IMPR)=101.655 E(VDW )=1710.503 E(ELEC)=-32815.677 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=70.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25651.502 grad(E)=2.357 E(BOND)=784.021 E(ANGL)=419.559 | | E(DIHE)=4071.094 E(IMPR)=92.921 E(VDW )=1710.780 E(ELEC)=-32806.429 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=70.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25664.344 grad(E)=1.532 E(BOND)=785.222 E(ANGL)=417.923 | | E(DIHE)=4071.159 E(IMPR)=90.822 E(VDW )=1710.586 E(ELEC)=-32816.391 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=70.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-25666.501 grad(E)=2.004 E(BOND)=787.888 E(ANGL)=417.855 | | E(DIHE)=4071.235 E(IMPR)=92.046 E(VDW )=1710.649 E(ELEC)=-32822.470 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=70.861 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25671.789 grad(E)=2.941 E(BOND)=790.564 E(ANGL)=416.634 | | E(DIHE)=4070.862 E(IMPR)=94.924 E(VDW )=1711.015 E(ELEC)=-32832.216 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=70.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-25673.667 grad(E)=1.823 E(BOND)=789.079 E(ANGL)=416.702 | | E(DIHE)=4070.975 E(IMPR)=91.297 E(VDW )=1710.827 E(ELEC)=-32828.919 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=70.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25682.024 grad(E)=1.346 E(BOND)=788.049 E(ANGL)=414.806 | | E(DIHE)=4070.779 E(IMPR)=89.857 E(VDW )=1710.947 E(ELEC)=-32832.938 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=70.906 | | 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= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-25683.697 grad(E)=1.895 E(BOND)=788.421 E(ANGL)=414.152 | | E(DIHE)=4070.669 E(IMPR)=91.028 E(VDW )=1711.142 E(ELEC)=-32835.706 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=70.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-25693.245 grad(E)=2.186 E(BOND)=785.960 E(ANGL)=412.186 | | E(DIHE)=4070.516 E(IMPR)=91.345 E(VDW )=1711.820 E(ELEC)=-32841.856 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=71.040 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25693.267 grad(E)=2.084 E(BOND)=785.991 E(ANGL)=412.214 | | E(DIHE)=4070.520 E(IMPR)=91.035 E(VDW )=1711.776 E(ELEC)=-32841.574 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=71.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25703.894 grad(E)=1.449 E(BOND)=782.603 E(ANGL)=411.511 | | E(DIHE)=4070.531 E(IMPR)=89.563 E(VDW )=1712.654 E(ELEC)=-32847.538 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=71.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25704.025 grad(E)=1.608 E(BOND)=782.483 E(ANGL)=411.616 | | E(DIHE)=4070.540 E(IMPR)=90.016 E(VDW )=1712.803 E(ELEC)=-32848.276 | | E(HARM)=0.000 E(CDIH)=5.592 E(NCS )=0.000 E(NOE )=71.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25712.113 grad(E)=1.093 E(BOND)=778.825 E(ANGL)=411.111 | | E(DIHE)=4070.301 E(IMPR)=89.233 E(VDW )=1713.522 E(ELEC)=-32851.901 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=71.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25712.712 grad(E)=1.368 E(BOND)=778.288 E(ANGL)=411.325 | | E(DIHE)=4070.250 E(IMPR)=89.939 E(VDW )=1713.845 E(ELEC)=-32853.187 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=71.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-25718.695 grad(E)=1.605 E(BOND)=775.335 E(ANGL)=410.259 | | E(DIHE)=4070.534 E(IMPR)=90.223 E(VDW )=1715.208 E(ELEC)=-32857.173 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=71.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25718.709 grad(E)=1.531 E(BOND)=775.405 E(ANGL)=410.263 | | E(DIHE)=4070.518 E(IMPR)=90.046 E(VDW )=1715.140 E(ELEC)=-32856.991 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=71.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25724.868 grad(E)=1.647 E(BOND)=773.769 E(ANGL)=409.190 | | E(DIHE)=4070.639 E(IMPR)=90.076 E(VDW )=1716.621 E(ELEC)=-32862.133 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=71.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25724.873 grad(E)=1.691 E(BOND)=773.754 E(ANGL)=409.182 | | E(DIHE)=4070.643 E(IMPR)=90.183 E(VDW )=1716.666 E(ELEC)=-32862.273 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=71.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-25732.583 grad(E)=1.316 E(BOND)=773.468 E(ANGL)=408.864 | | E(DIHE)=4070.567 E(IMPR)=88.905 E(VDW )=1718.429 E(ELEC)=-32869.818 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=71.528 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25733.101 grad(E)=1.663 E(BOND)=773.897 E(ANGL)=409.109 | | E(DIHE)=4070.568 E(IMPR)=89.536 E(VDW )=1719.093 E(ELEC)=-32872.334 | | E(HARM)=0.000 E(CDIH)=5.463 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-25737.093 grad(E)=2.555 E(BOND)=776.493 E(ANGL)=409.462 | | E(DIHE)=4070.739 E(IMPR)=91.973 E(VDW )=1721.569 E(ELEC)=-32884.437 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=71.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-25738.408 grad(E)=1.614 E(BOND)=775.228 E(ANGL)=409.084 | | E(DIHE)=4070.670 E(IMPR)=89.290 E(VDW )=1720.683 E(ELEC)=-32880.425 | | E(HARM)=0.000 E(CDIH)=5.419 E(NCS )=0.000 E(NOE )=71.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25744.828 grad(E)=1.139 E(BOND)=777.111 E(ANGL)=408.382 | | E(DIHE)=4070.900 E(IMPR)=87.953 E(VDW )=1722.403 E(ELEC)=-32888.682 | | E(HARM)=0.000 E(CDIH)=5.402 E(NCS )=0.000 E(NOE )=71.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-25745.390 grad(E)=1.456 E(BOND)=778.403 E(ANGL)=408.436 | | E(DIHE)=4071.016 E(IMPR)=88.402 E(VDW )=1723.150 E(ELEC)=-32891.941 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=71.734 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-25750.130 grad(E)=1.744 E(BOND)=781.103 E(ANGL)=406.784 | | E(DIHE)=4071.347 E(IMPR)=88.905 E(VDW )=1725.397 E(ELEC)=-32900.807 | | E(HARM)=0.000 E(CDIH)=5.301 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-25750.265 grad(E)=1.481 E(BOND)=780.568 E(ANGL)=406.912 | | E(DIHE)=4071.291 E(IMPR)=88.319 E(VDW )=1725.057 E(ELEC)=-32899.547 | | E(HARM)=0.000 E(CDIH)=5.312 E(NCS )=0.000 E(NOE )=71.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25755.393 grad(E)=1.188 E(BOND)=782.669 E(ANGL)=405.140 | | E(DIHE)=4071.560 E(IMPR)=87.911 E(VDW )=1726.887 E(ELEC)=-32906.755 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=71.944 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-25755.407 grad(E)=1.250 E(BOND)=782.854 E(ANGL)=405.082 | | E(DIHE)=4071.578 E(IMPR)=88.031 E(VDW )=1726.995 E(ELEC)=-32907.148 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=71.951 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-25760.223 grad(E)=0.896 E(BOND)=783.537 E(ANGL)=404.034 | | E(DIHE)=4071.457 E(IMPR)=87.437 E(VDW )=1728.478 E(ELEC)=-32912.531 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=72.038 | | 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= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-25760.750 grad(E)=1.174 E(BOND)=784.340 E(ANGL)=403.842 | | E(DIHE)=4071.444 E(IMPR)=87.946 E(VDW )=1729.208 E(ELEC)=-32914.984 | | E(HARM)=0.000 E(CDIH)=5.371 E(NCS )=0.000 E(NOE )=72.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-25765.066 grad(E)=1.444 E(BOND)=784.863 E(ANGL)=403.447 | | E(DIHE)=4071.444 E(IMPR)=87.817 E(VDW )=1731.298 E(ELEC)=-32921.629 | | E(HARM)=0.000 E(CDIH)=5.495 E(NCS )=0.000 E(NOE )=72.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-25765.096 grad(E)=1.330 E(BOND)=784.741 E(ANGL)=403.419 | | E(DIHE)=4071.441 E(IMPR)=87.621 E(VDW )=1731.127 E(ELEC)=-32921.116 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=72.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25769.024 grad(E)=1.395 E(BOND)=784.461 E(ANGL)=403.211 | | E(DIHE)=4071.306 E(IMPR)=87.869 E(VDW )=1733.021 E(ELEC)=-32926.623 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=72.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-25769.061 grad(E)=1.268 E(BOND)=784.416 E(ANGL)=403.180 | | E(DIHE)=4071.313 E(IMPR)=87.603 E(VDW )=1732.846 E(ELEC)=-32926.142 | | E(HARM)=0.000 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=72.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-25773.758 grad(E)=0.892 E(BOND)=782.793 E(ANGL)=402.767 | | E(DIHE)=4071.003 E(IMPR)=86.918 E(VDW )=1734.425 E(ELEC)=-32929.334 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=72.444 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-25774.232 grad(E)=1.155 E(BOND)=782.545 E(ANGL)=402.910 | | E(DIHE)=4070.885 E(IMPR)=87.301 E(VDW )=1735.164 E(ELEC)=-32930.711 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=72.507 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-25776.816 grad(E)=1.672 E(BOND)=779.988 E(ANGL)=402.434 | | E(DIHE)=4070.759 E(IMPR)=87.971 E(VDW )=1737.364 E(ELEC)=-32933.093 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=72.604 | | 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= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-25777.303 grad(E)=1.149 E(BOND)=780.496 E(ANGL)=402.417 | | E(DIHE)=4070.788 E(IMPR)=86.973 E(VDW )=1736.712 E(ELEC)=-32932.419 | | E(HARM)=0.000 E(CDIH)=5.157 E(NCS )=0.000 E(NOE )=72.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25780.563 grad(E)=0.887 E(BOND)=778.695 E(ANGL)=402.143 | | E(DIHE)=4070.606 E(IMPR)=86.584 E(VDW )=1738.407 E(ELEC)=-32934.813 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=72.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-25780.580 grad(E)=0.952 E(BOND)=778.622 E(ANGL)=402.164 | | E(DIHE)=4070.593 E(IMPR)=86.668 E(VDW )=1738.545 E(ELEC)=-32935.000 | | E(HARM)=0.000 E(CDIH)=5.256 E(NCS )=0.000 E(NOE )=72.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-25782.958 grad(E)=1.138 E(BOND)=777.965 E(ANGL)=402.266 | | E(DIHE)=4070.408 E(IMPR)=86.856 E(VDW )=1739.994 E(ELEC)=-32938.133 | | E(HARM)=0.000 E(CDIH)=5.184 E(NCS )=0.000 E(NOE )=72.501 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-25782.966 grad(E)=1.206 E(BOND)=777.950 E(ANGL)=402.288 | | E(DIHE)=4070.398 E(IMPR)=86.959 E(VDW )=1740.085 E(ELEC)=-32938.324 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=72.497 | | 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= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-25785.839 grad(E)=0.821 E(BOND)=777.991 E(ANGL)=402.678 | | E(DIHE)=4070.205 E(IMPR)=86.408 E(VDW )=1741.725 E(ELEC)=-32942.305 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=72.386 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-25785.964 grad(E)=0.984 E(BOND)=778.147 E(ANGL)=402.875 | | E(DIHE)=4070.160 E(IMPR)=86.608 E(VDW )=1742.161 E(ELEC)=-32943.325 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=72.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-25788.880 grad(E)=0.705 E(BOND)=778.091 E(ANGL)=402.900 | | E(DIHE)=4069.938 E(IMPR)=86.384 E(VDW )=1743.751 E(ELEC)=-32947.237 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=72.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-25789.664 grad(E)=1.000 E(BOND)=778.517 E(ANGL)=403.246 | | E(DIHE)=4069.783 E(IMPR)=86.988 E(VDW )=1745.161 E(ELEC)=-32950.566 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=72.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-25792.153 grad(E)=1.393 E(BOND)=779.691 E(ANGL)=402.924 | | E(DIHE)=4069.992 E(IMPR)=87.583 E(VDW )=1748.576 E(ELEC)=-32958.133 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=72.038 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-25792.452 grad(E)=1.020 E(BOND)=779.182 E(ANGL)=402.865 | | E(DIHE)=4069.930 E(IMPR)=86.928 E(VDW )=1747.711 E(ELEC)=-32956.269 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=72.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25794.649 grad(E)=1.171 E(BOND)=780.728 E(ANGL)=402.123 | | E(DIHE)=4070.130 E(IMPR)=87.133 E(VDW )=1750.529 E(ELEC)=-32962.482 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=72.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-25794.752 grad(E)=0.949 E(BOND)=780.363 E(ANGL)=402.197 | | E(DIHE)=4070.091 E(IMPR)=86.780 E(VDW )=1750.025 E(ELEC)=-32961.397 | | E(HARM)=0.000 E(CDIH)=5.155 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-25797.375 grad(E)=0.733 E(BOND)=781.736 E(ANGL)=401.547 | | E(DIHE)=4069.947 E(IMPR)=86.635 E(VDW )=1752.159 E(ELEC)=-32966.488 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=72.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-25797.668 grad(E)=0.978 E(BOND)=782.635 E(ANGL)=401.403 | | E(DIHE)=4069.891 E(IMPR)=87.020 E(VDW )=1753.177 E(ELEC)=-32968.848 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=72.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-25799.598 grad(E)=1.344 E(BOND)=784.602 E(ANGL)=400.852 | | E(DIHE)=4069.854 E(IMPR)=88.038 E(VDW )=1756.497 E(ELEC)=-32976.446 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=72.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-25799.847 grad(E)=0.973 E(BOND)=783.983 E(ANGL)=400.908 | | E(DIHE)=4069.860 E(IMPR)=87.277 E(VDW )=1755.641 E(ELEC)=-32974.528 | | E(HARM)=0.000 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=72.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-25802.464 grad(E)=0.701 E(BOND)=784.300 E(ANGL)=400.619 | | E(DIHE)=4070.043 E(IMPR)=86.928 E(VDW )=1758.073 E(ELEC)=-32979.483 | | E(HARM)=0.000 E(CDIH)=5.001 E(NCS )=0.000 E(NOE )=72.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-25802.589 grad(E)=0.851 E(BOND)=784.555 E(ANGL)=400.653 | | E(DIHE)=4070.098 E(IMPR)=87.103 E(VDW )=1758.751 E(ELEC)=-32980.824 | | E(HARM)=0.000 E(CDIH)=5.010 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-25804.448 grad(E)=1.175 E(BOND)=783.523 E(ANGL)=400.363 | | E(DIHE)=4070.242 E(IMPR)=87.307 E(VDW )=1761.522 E(ELEC)=-32984.535 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=72.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-25804.472 grad(E)=1.051 E(BOND)=783.593 E(ANGL)=400.366 | | E(DIHE)=4070.226 E(IMPR)=87.142 E(VDW )=1761.234 E(ELEC)=-32984.156 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=72.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25806.623 grad(E)=0.711 E(BOND)=782.445 E(ANGL)=400.182 | | E(DIHE)=4070.220 E(IMPR)=86.755 E(VDW )=1763.895 E(ELEC)=-32987.293 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=72.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-25806.668 grad(E)=0.811 E(BOND)=782.324 E(ANGL)=400.200 | | E(DIHE)=4070.221 E(IMPR)=86.869 E(VDW )=1764.345 E(ELEC)=-32987.813 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=72.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-25808.553 grad(E)=0.569 E(BOND)=781.567 E(ANGL)=399.978 | | E(DIHE)=4070.121 E(IMPR)=86.709 E(VDW )=1766.351 E(ELEC)=-32990.514 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=72.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-25809.016 grad(E)=0.792 E(BOND)=781.270 E(ANGL)=399.992 | | E(DIHE)=4070.058 E(IMPR)=87.062 E(VDW )=1767.985 E(ELEC)=-32992.667 | | E(HARM)=0.000 E(CDIH)=4.972 E(NCS )=0.000 E(NOE )=72.312 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-25810.376 grad(E)=1.187 E(BOND)=780.756 E(ANGL)=399.855 | | E(DIHE)=4070.262 E(IMPR)=87.590 E(VDW )=1771.800 E(ELEC)=-32998.058 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=72.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-25810.626 grad(E)=0.822 E(BOND)=780.778 E(ANGL)=399.808 | | E(DIHE)=4070.201 E(IMPR)=87.037 E(VDW )=1770.709 E(ELEC)=-32996.537 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=72.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-25812.373 grad(E)=0.732 E(BOND)=780.361 E(ANGL)=399.619 | | E(DIHE)=4070.357 E(IMPR)=86.950 E(VDW )=1773.471 E(ELEC)=-33000.562 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=72.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-25812.386 grad(E)=0.797 E(BOND)=780.358 E(ANGL)=399.624 | | E(DIHE)=4070.373 E(IMPR)=87.027 E(VDW )=1773.733 E(ELEC)=-33000.939 | | E(HARM)=0.000 E(CDIH)=4.993 E(NCS )=0.000 E(NOE )=72.445 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-25814.052 grad(E)=0.890 E(BOND)=779.977 E(ANGL)=399.299 | | E(DIHE)=4070.407 E(IMPR)=87.155 E(VDW )=1776.539 E(ELEC)=-33004.840 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=72.497 | | 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= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25814.052 grad(E)=0.897 E(BOND)=779.977 E(ANGL)=399.298 | | E(DIHE)=4070.407 E(IMPR)=87.164 E(VDW )=1776.561 E(ELEC)=-33004.871 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=72.497 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25815.679 grad(E)=0.812 E(BOND)=780.065 E(ANGL)=399.013 | | E(DIHE)=4070.390 E(IMPR)=87.096 E(VDW )=1779.386 E(ELEC)=-33009.023 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=72.534 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25815.680 grad(E)=0.793 E(BOND)=780.056 E(ANGL)=399.014 | | E(DIHE)=4070.390 E(IMPR)=87.074 E(VDW )=1779.321 E(ELEC)=-33008.929 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=72.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-25817.339 grad(E)=0.592 E(BOND)=780.609 E(ANGL)=398.788 | | E(DIHE)=4070.304 E(IMPR)=86.880 E(VDW )=1781.585 E(ELEC)=-33012.945 | | E(HARM)=0.000 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=72.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-25817.507 grad(E)=0.777 E(BOND)=780.985 E(ANGL)=398.774 | | E(DIHE)=4070.273 E(IMPR)=87.099 E(VDW )=1782.584 E(ELEC)=-33014.687 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=72.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-25818.666 grad(E)=1.090 E(BOND)=782.638 E(ANGL)=398.947 | | E(DIHE)=4070.142 E(IMPR)=87.656 E(VDW )=1785.675 E(ELEC)=-33021.258 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=72.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-25818.816 grad(E)=0.791 E(BOND)=782.141 E(ANGL)=398.848 | | E(DIHE)=4070.173 E(IMPR)=87.223 E(VDW )=1784.884 E(ELEC)=-33019.598 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=72.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25820.449 grad(E)=0.532 E(BOND)=783.431 E(ANGL)=399.172 | | E(DIHE)=4070.083 E(IMPR)=86.805 E(VDW )=1787.312 E(ELEC)=-33024.775 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=72.555 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-25820.556 grad(E)=0.658 E(BOND)=783.972 E(ANGL)=399.356 | | E(DIHE)=4070.058 E(IMPR)=86.884 E(VDW )=1788.123 E(ELEC)=-33026.477 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=72.555 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-25822.168 grad(E)=0.538 E(BOND)=784.483 E(ANGL)=399.303 | | E(DIHE)=4069.941 E(IMPR)=86.594 E(VDW )=1790.501 E(ELEC)=-33030.442 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=72.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-25822.376 grad(E)=0.741 E(BOND)=784.932 E(ANGL)=399.407 | | E(DIHE)=4069.885 E(IMPR)=86.707 E(VDW )=1791.737 E(ELEC)=-33032.468 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=72.533 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0003 ----------------------- | Etotal =-25823.527 grad(E)=1.090 E(BOND)=785.386 E(ANGL)=399.294 | | E(DIHE)=4069.681 E(IMPR)=87.205 E(VDW )=1795.403 E(ELEC)=-33037.893 | | E(HARM)=0.000 E(CDIH)=4.898 E(NCS )=0.000 E(NOE )=72.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-25823.707 grad(E)=0.772 E(BOND)=785.180 E(ANGL)=399.263 | | E(DIHE)=4069.733 E(IMPR)=86.746 E(VDW )=1794.406 E(ELEC)=-33036.437 | | E(HARM)=0.000 E(CDIH)=4.895 E(NCS )=0.000 E(NOE )=72.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-25825.299 grad(E)=0.614 E(BOND)=785.090 E(ANGL)=399.307 | | E(DIHE)=4069.569 E(IMPR)=86.548 E(VDW )=1797.192 E(ELEC)=-33040.427 | | E(HARM)=0.000 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=72.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-25825.363 grad(E)=0.741 E(BOND)=785.154 E(ANGL)=399.372 | | E(DIHE)=4069.531 E(IMPR)=86.668 E(VDW )=1797.884 E(ELEC)=-33041.402 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=72.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-25826.832 grad(E)=0.759 E(BOND)=785.019 E(ANGL)=399.769 | | E(DIHE)=4069.399 E(IMPR)=86.644 E(VDW )=1801.060 E(ELEC)=-33046.083 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=72.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25826.834 grad(E)=0.731 E(BOND)=785.013 E(ANGL)=399.747 | | E(DIHE)=4069.403 E(IMPR)=86.611 E(VDW )=1800.941 E(ELEC)=-33045.911 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=72.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25828.104 grad(E)=0.758 E(BOND)=784.616 E(ANGL)=400.116 | | E(DIHE)=4069.297 E(IMPR)=86.700 E(VDW )=1803.997 E(ELEC)=-33050.069 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=72.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-25828.120 grad(E)=0.678 E(BOND)=784.624 E(ANGL)=400.058 | | E(DIHE)=4069.307 E(IMPR)=86.605 E(VDW )=1803.684 E(ELEC)=-33049.649 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=72.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-25829.387 grad(E)=0.584 E(BOND)=783.969 E(ANGL)=399.998 | | E(DIHE)=4069.292 E(IMPR)=86.478 E(VDW )=1806.014 E(ELEC)=-33052.336 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=72.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-25829.415 grad(E)=0.675 E(BOND)=783.901 E(ANGL)=400.018 | | E(DIHE)=4069.291 E(IMPR)=86.564 E(VDW )=1806.418 E(ELEC)=-33052.796 | | E(HARM)=0.000 E(CDIH)=4.917 E(NCS )=0.000 E(NOE )=72.273 | | 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= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-25830.345 grad(E)=1.012 E(BOND)=783.050 E(ANGL)=399.854 | | E(DIHE)=4069.323 E(IMPR)=86.916 E(VDW )=1809.147 E(ELEC)=-33055.842 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=72.211 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-25830.422 grad(E)=0.780 E(BOND)=783.189 E(ANGL)=399.858 | | E(DIHE)=4069.315 E(IMPR)=86.648 E(VDW )=1808.554 E(ELEC)=-33055.186 | | E(HARM)=0.000 E(CDIH)=4.977 E(NCS )=0.000 E(NOE )=72.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-25831.756 grad(E)=0.486 E(BOND)=782.781 E(ANGL)=399.808 | | E(DIHE)=4069.341 E(IMPR)=86.321 E(VDW )=1810.660 E(ELEC)=-33057.880 | | E(HARM)=0.000 E(CDIH)=5.035 E(NCS )=0.000 E(NOE )=72.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-25831.914 grad(E)=0.614 E(BOND)=782.718 E(ANGL)=399.873 | | E(DIHE)=4069.357 E(IMPR)=86.400 E(VDW )=1811.687 E(ELEC)=-33059.174 | | E(HARM)=0.000 E(CDIH)=5.066 E(NCS )=0.000 E(NOE )=72.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-25833.238 grad(E)=0.480 E(BOND)=783.047 E(ANGL)=399.819 | | E(DIHE)=4069.501 E(IMPR)=86.176 E(VDW )=1813.688 E(ELEC)=-33062.606 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=72.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-25833.540 grad(E)=0.704 E(BOND)=783.513 E(ANGL)=399.929 | | E(DIHE)=4069.618 E(IMPR)=86.290 E(VDW )=1815.222 E(ELEC)=-33065.195 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=72.130 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-25834.410 grad(E)=1.073 E(BOND)=784.956 E(ANGL)=399.847 | | E(DIHE)=4069.896 E(IMPR)=86.744 E(VDW )=1818.675 E(ELEC)=-33071.603 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=72.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-25834.650 grad(E)=0.698 E(BOND)=784.414 E(ANGL)=399.810 | | E(DIHE)=4069.805 E(IMPR)=86.250 E(VDW )=1817.570 E(ELEC)=-33069.575 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=72.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-25835.934 grad(E)=0.565 E(BOND)=785.258 E(ANGL)=399.452 | | E(DIHE)=4069.759 E(IMPR)=86.314 E(VDW )=1819.854 E(ELEC)=-33073.710 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=72.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-25835.975 grad(E)=0.670 E(BOND)=785.503 E(ANGL)=399.416 | | E(DIHE)=4069.751 E(IMPR)=86.446 E(VDW )=1820.352 E(ELEC)=-33074.600 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=72.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-25836.792 grad(E)=0.913 E(BOND)=786.613 E(ANGL)=399.051 | | E(DIHE)=4069.742 E(IMPR)=86.780 E(VDW )=1822.955 E(ELEC)=-33079.091 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=72.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-25836.892 grad(E)=0.666 E(BOND)=786.286 E(ANGL)=399.109 | | E(DIHE)=4069.742 E(IMPR)=86.489 E(VDW )=1822.304 E(ELEC)=-33077.978 | | E(HARM)=0.000 E(CDIH)=5.067 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-25838.009 grad(E)=0.511 E(BOND)=787.057 E(ANGL)=398.930 | | E(DIHE)=4069.836 E(IMPR)=86.356 E(VDW )=1824.161 E(ELEC)=-33081.412 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=72.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-25838.072 grad(E)=0.634 E(BOND)=787.357 E(ANGL)=398.917 | | E(DIHE)=4069.868 E(IMPR)=86.466 E(VDW )=1824.727 E(ELEC)=-33082.447 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=72.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-25839.272 grad(E)=0.641 E(BOND)=788.194 E(ANGL)=398.917 | | E(DIHE)=4069.840 E(IMPR)=86.588 E(VDW )=1826.916 E(ELEC)=-33086.677 | | E(HARM)=0.000 E(CDIH)=4.971 E(NCS )=0.000 E(NOE )=71.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-25839.289 grad(E)=0.724 E(BOND)=788.342 E(ANGL)=398.939 | | E(DIHE)=4069.838 E(IMPR)=86.686 E(VDW )=1827.218 E(ELEC)=-33087.252 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=71.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-25840.333 grad(E)=0.750 E(BOND)=788.938 E(ANGL)=398.984 | | E(DIHE)=4069.820 E(IMPR)=86.890 E(VDW )=1829.767 E(ELEC)=-33091.679 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=71.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-25840.355 grad(E)=0.650 E(BOND)=788.836 E(ANGL)=398.960 | | E(DIHE)=4069.822 E(IMPR)=86.766 E(VDW )=1829.446 E(ELEC)=-33091.128 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=71.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-25841.530 grad(E)=0.434 E(BOND)=788.493 E(ANGL)=398.799 | | E(DIHE)=4069.877 E(IMPR)=86.659 E(VDW )=1831.246 E(ELEC)=-33093.631 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=71.944 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-25841.712 grad(E)=0.572 E(BOND)=788.444 E(ANGL)=398.801 | | E(DIHE)=4069.918 E(IMPR)=86.815 E(VDW )=1832.298 E(ELEC)=-33095.071 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=71.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-25842.761 grad(E)=0.625 E(BOND)=787.304 E(ANGL)=398.761 | | E(DIHE)=4069.978 E(IMPR)=86.972 E(VDW )=1834.252 E(ELEC)=-33097.068 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=71.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-25842.761 grad(E)=0.623 E(BOND)=787.307 E(ANGL)=398.761 | | E(DIHE)=4069.978 E(IMPR)=86.970 E(VDW )=1834.246 E(ELEC)=-33097.062 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=71.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-25843.662 grad(E)=0.645 E(BOND)=786.286 E(ANGL)=398.969 | | E(DIHE)=4069.991 E(IMPR)=86.850 E(VDW )=1836.160 E(ELEC)=-33098.904 | | E(HARM)=0.000 E(CDIH)=4.997 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-25843.681 grad(E)=0.560 E(BOND)=786.385 E(ANGL)=398.926 | | E(DIHE)=4069.988 E(IMPR)=86.785 E(VDW )=1835.922 E(ELEC)=-33098.678 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=71.985 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-25844.715 grad(E)=0.412 E(BOND)=785.913 E(ANGL)=398.990 | | E(DIHE)=4069.863 E(IMPR)=86.719 E(VDW )=1837.281 E(ELEC)=-33100.522 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=72.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-25844.904 grad(E)=0.574 E(BOND)=785.755 E(ANGL)=399.131 | | E(DIHE)=4069.789 E(IMPR)=86.877 E(VDW )=1838.171 E(ELEC)=-33101.708 | | E(HARM)=0.000 E(CDIH)=5.049 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-25845.585 grad(E)=1.007 E(BOND)=785.669 E(ANGL)=399.442 | | E(DIHE)=4069.681 E(IMPR)=87.306 E(VDW )=1840.437 E(ELEC)=-33105.346 | | E(HARM)=0.000 E(CDIH)=5.121 E(NCS )=0.000 E(NOE )=72.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-25845.752 grad(E)=0.675 E(BOND)=785.629 E(ANGL)=399.300 | | E(DIHE)=4069.711 E(IMPR)=86.926 E(VDW )=1839.735 E(ELEC)=-33104.233 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=72.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-25846.751 grad(E)=0.476 E(BOND)=785.732 E(ANGL)=399.341 | | E(DIHE)=4069.709 E(IMPR)=86.673 E(VDW )=1841.285 E(ELEC)=-33106.719 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=72.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-25846.784 grad(E)=0.560 E(BOND)=785.801 E(ANGL)=399.380 | | E(DIHE)=4069.709 E(IMPR)=86.716 E(VDW )=1841.626 E(ELEC)=-33107.259 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=72.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-25847.640 grad(E)=0.522 E(BOND)=785.991 E(ANGL)=399.171 | | E(DIHE)=4069.543 E(IMPR)=86.728 E(VDW )=1842.879 E(ELEC)=-33109.162 | | E(HARM)=0.000 E(CDIH)=5.014 E(NCS )=0.000 E(NOE )=72.196 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-25847.678 grad(E)=0.640 E(BOND)=786.079 E(ANGL)=399.144 | | E(DIHE)=4069.504 E(IMPR)=86.838 E(VDW )=1843.204 E(ELEC)=-33109.649 | | E(HARM)=0.000 E(CDIH)=4.996 E(NCS )=0.000 E(NOE )=72.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-25848.442 grad(E)=0.650 E(BOND)=786.676 E(ANGL)=398.884 | | E(DIHE)=4069.246 E(IMPR)=87.024 E(VDW )=1844.857 E(ELEC)=-33112.361 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=72.268 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-25848.458 grad(E)=0.562 E(BOND)=786.578 E(ANGL)=398.903 | | E(DIHE)=4069.277 E(IMPR)=86.929 E(VDW )=1844.647 E(ELEC)=-33112.020 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=72.260 | | 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= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-25849.281 grad(E)=0.401 E(BOND)=787.133 E(ANGL)=398.712 | | E(DIHE)=4069.217 E(IMPR)=86.942 E(VDW )=1845.690 E(ELEC)=-33114.303 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=72.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-25849.414 grad(E)=0.544 E(BOND)=787.551 E(ANGL)=398.658 | | E(DIHE)=4069.189 E(IMPR)=87.135 E(VDW )=1846.319 E(ELEC)=-33115.659 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=72.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-25850.184 grad(E)=0.645 E(BOND)=788.594 E(ANGL)=399.030 | | E(DIHE)=4069.082 E(IMPR)=87.185 E(VDW )=1847.843 E(ELEC)=-33119.408 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=72.399 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-25850.200 grad(E)=0.560 E(BOND)=788.439 E(ANGL)=398.967 | | E(DIHE)=4069.095 E(IMPR)=87.111 E(VDW )=1847.650 E(ELEC)=-33118.940 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=72.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-25851.011 grad(E)=0.500 E(BOND)=789.115 E(ANGL)=399.346 | | E(DIHE)=4068.858 E(IMPR)=87.132 E(VDW )=1848.918 E(ELEC)=-33121.816 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=72.429 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-25851.012 grad(E)=0.516 E(BOND)=789.143 E(ANGL)=399.363 | | E(DIHE)=4068.850 E(IMPR)=87.147 E(VDW )=1848.961 E(ELEC)=-33121.911 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=72.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-25851.803 grad(E)=0.514 E(BOND)=789.111 E(ANGL)=399.381 | | E(DIHE)=4068.795 E(IMPR)=87.101 E(VDW )=1849.977 E(ELEC)=-33123.522 | | E(HARM)=0.000 E(CDIH)=4.924 E(NCS )=0.000 E(NOE )=72.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-25851.821 grad(E)=0.598 E(BOND)=789.135 E(ANGL)=399.405 | | E(DIHE)=4068.787 E(IMPR)=87.157 E(VDW )=1850.158 E(ELEC)=-33123.805 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=72.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-25852.417 grad(E)=0.657 E(BOND)=788.832 E(ANGL)=399.364 | | E(DIHE)=4068.867 E(IMPR)=87.060 E(VDW )=1851.378 E(ELEC)=-33125.262 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=72.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-25852.462 grad(E)=0.505 E(BOND)=788.867 E(ANGL)=399.353 | | E(DIHE)=4068.849 E(IMPR)=86.966 E(VDW )=1851.121 E(ELEC)=-33124.959 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=72.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-25853.134 grad(E)=0.368 E(BOND)=788.452 E(ANGL)=399.283 | | E(DIHE)=4068.859 E(IMPR)=86.841 E(VDW )=1851.765 E(ELEC)=-33125.727 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=72.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-25853.328 grad(E)=0.532 E(BOND)=788.207 E(ANGL)=399.300 | | E(DIHE)=4068.876 E(IMPR)=86.903 E(VDW )=1852.353 E(ELEC)=-33126.413 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=72.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-25853.764 grad(E)=0.830 E(BOND)=787.747 E(ANGL)=399.668 | | E(DIHE)=4068.772 E(IMPR)=87.273 E(VDW )=1853.500 E(ELEC)=-33128.164 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=72.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-25853.907 grad(E)=0.526 E(BOND)=787.854 E(ANGL)=399.514 | | E(DIHE)=4068.805 E(IMPR)=86.949 E(VDW )=1853.116 E(ELEC)=-33127.585 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=72.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-25854.607 grad(E)=0.379 E(BOND)=787.522 E(ANGL)=399.791 | | E(DIHE)=4068.721 E(IMPR)=86.959 E(VDW )=1853.826 E(ELEC)=-33128.795 | | E(HARM)=0.000 E(CDIH)=4.949 E(NCS )=0.000 E(NOE )=72.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-25854.649 grad(E)=0.470 E(BOND)=787.466 E(ANGL)=399.908 | | E(DIHE)=4068.698 E(IMPR)=87.051 E(VDW )=1854.051 E(ELEC)=-33129.172 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=72.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-25855.356 grad(E)=0.394 E(BOND)=787.084 E(ANGL)=399.722 | | E(DIHE)=4068.705 E(IMPR)=87.122 E(VDW )=1854.775 E(ELEC)=-33130.129 | | E(HARM)=0.000 E(CDIH)=4.931 E(NCS )=0.000 E(NOE )=72.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-25855.383 grad(E)=0.474 E(BOND)=787.031 E(ANGL)=399.700 | | E(DIHE)=4068.709 E(IMPR)=87.212 E(VDW )=1854.949 E(ELEC)=-33130.354 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=72.437 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-25856.032 grad(E)=0.575 E(BOND)=786.761 E(ANGL)=399.110 | | E(DIHE)=4068.715 E(IMPR)=87.616 E(VDW )=1855.769 E(ELEC)=-33131.486 | | E(HARM)=0.000 E(CDIH)=5.046 E(NCS )=0.000 E(NOE )=72.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-25856.041 grad(E)=0.513 E(BOND)=786.771 E(ANGL)=399.160 | | E(DIHE)=4068.714 E(IMPR)=87.532 E(VDW )=1855.684 E(ELEC)=-33131.371 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=72.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-25856.721 grad(E)=0.441 E(BOND)=786.991 E(ANGL)=398.811 | | E(DIHE)=4068.784 E(IMPR)=87.524 E(VDW )=1856.362 E(ELEC)=-33132.684 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=72.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-25856.722 grad(E)=0.456 E(BOND)=787.004 E(ANGL)=398.802 | | E(DIHE)=4068.787 E(IMPR)=87.537 E(VDW )=1856.386 E(ELEC)=-33132.729 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=72.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-25857.374 grad(E)=0.456 E(BOND)=787.659 E(ANGL)=398.814 | | E(DIHE)=4068.839 E(IMPR)=87.531 E(VDW )=1856.875 E(ELEC)=-33134.486 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=72.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-25857.404 grad(E)=0.565 E(BOND)=787.873 E(ANGL)=398.841 | | E(DIHE)=4068.855 E(IMPR)=87.604 E(VDW )=1857.009 E(ELEC)=-33134.956 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=72.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-25857.914 grad(E)=0.584 E(BOND)=789.003 E(ANGL)=398.817 | | E(DIHE)=4068.946 E(IMPR)=87.697 E(VDW )=1857.612 E(ELEC)=-33137.298 | | E(HARM)=0.000 E(CDIH)=4.922 E(NCS )=0.000 E(NOE )=72.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-25857.949 grad(E)=0.453 E(BOND)=788.750 E(ANGL)=398.806 | | E(DIHE)=4068.927 E(IMPR)=87.587 E(VDW )=1857.488 E(ELEC)=-33136.828 | | E(HARM)=0.000 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=72.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-25858.479 grad(E)=0.332 E(BOND)=789.077 E(ANGL)=398.543 | | E(DIHE)=4068.974 E(IMPR)=87.520 E(VDW )=1857.850 E(ELEC)=-33137.805 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=72.380 | | 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= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-25858.671 grad(E)=0.488 E(BOND)=789.541 E(ANGL)=398.339 | | E(DIHE)=4069.030 E(IMPR)=87.603 E(VDW )=1858.241 E(ELEC)=-33138.838 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=72.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-25858.943 grad(E)=0.821 E(BOND)=790.050 E(ANGL)=398.152 | | E(DIHE)=4069.039 E(IMPR)=87.977 E(VDW )=1858.948 E(ELEC)=-33140.516 | | E(HARM)=0.000 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=72.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-25859.115 grad(E)=0.470 E(BOND)=789.813 E(ANGL)=398.197 | | E(DIHE)=4069.034 E(IMPR)=87.634 E(VDW )=1858.673 E(ELEC)=-33139.874 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=72.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-25859.675 grad(E)=0.322 E(BOND)=789.807 E(ANGL)=398.197 | | E(DIHE)=4069.038 E(IMPR)=87.685 E(VDW )=1859.039 E(ELEC)=-33140.770 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=72.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-25859.757 grad(E)=0.427 E(BOND)=789.872 E(ANGL)=398.236 | | E(DIHE)=4069.045 E(IMPR)=87.818 E(VDW )=1859.246 E(ELEC)=-33141.263 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=72.370 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-25860.374 grad(E)=0.375 E(BOND)=789.647 E(ANGL)=398.460 | | E(DIHE)=4069.075 E(IMPR)=87.812 E(VDW )=1859.648 E(ELEC)=-33142.307 | | E(HARM)=0.000 E(CDIH)=4.920 E(NCS )=0.000 E(NOE )=72.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-25860.392 grad(E)=0.442 E(BOND)=789.629 E(ANGL)=398.523 | | E(DIHE)=4069.084 E(IMPR)=87.865 E(VDW )=1859.731 E(ELEC)=-33142.517 | | E(HARM)=0.000 E(CDIH)=4.921 E(NCS )=0.000 E(NOE )=72.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-25860.948 grad(E)=0.540 E(BOND)=789.048 E(ANGL)=398.774 | | E(DIHE)=4068.946 E(IMPR)=88.026 E(VDW )=1860.189 E(ELEC)=-33143.319 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=72.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-25860.957 grad(E)=0.478 E(BOND)=789.096 E(ANGL)=398.736 | | E(DIHE)=4068.961 E(IMPR)=87.968 E(VDW )=1860.137 E(ELEC)=-33143.231 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=72.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-25861.486 grad(E)=0.458 E(BOND)=788.431 E(ANGL)=398.737 | | E(DIHE)=4068.909 E(IMPR)=88.069 E(VDW )=1860.473 E(ELEC)=-33143.496 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=72.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-25861.488 grad(E)=0.430 E(BOND)=788.463 E(ANGL)=398.732 | | E(DIHE)=4068.912 E(IMPR)=88.044 E(VDW )=1860.452 E(ELEC)=-33143.481 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=72.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-25861.946 grad(E)=0.459 E(BOND)=787.901 E(ANGL)=398.472 | | E(DIHE)=4068.974 E(IMPR)=88.097 E(VDW )=1860.696 E(ELEC)=-33143.400 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=72.368 | | 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= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-25861.949 grad(E)=0.492 E(BOND)=787.866 E(ANGL)=398.457 | | E(DIHE)=4068.978 E(IMPR)=88.121 E(VDW )=1860.714 E(ELEC)=-33143.394 | | E(HARM)=0.000 E(CDIH)=4.940 E(NCS )=0.000 E(NOE )=72.368 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-25862.441 grad(E)=0.366 E(BOND)=787.505 E(ANGL)=398.111 | | E(DIHE)=4069.089 E(IMPR)=87.972 E(VDW )=1861.028 E(ELEC)=-33143.418 | | E(HARM)=0.000 E(CDIH)=4.883 E(NCS )=0.000 E(NOE )=72.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-25862.443 grad(E)=0.391 E(BOND)=787.486 E(ANGL)=398.090 | | E(DIHE)=4069.098 E(IMPR)=87.981 E(VDW )=1861.052 E(ELEC)=-33143.419 | | E(HARM)=0.000 E(CDIH)=4.879 E(NCS )=0.000 E(NOE )=72.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-25862.910 grad(E)=0.284 E(BOND)=787.497 E(ANGL)=397.924 | | E(DIHE)=4069.144 E(IMPR)=87.819 E(VDW )=1861.204 E(ELEC)=-33143.850 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=72.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-25863.064 grad(E)=0.411 E(BOND)=787.609 E(ANGL)=397.823 | | E(DIHE)=4069.196 E(IMPR)=87.777 E(VDW )=1861.362 E(ELEC)=-33144.273 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=72.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-25863.420 grad(E)=0.664 E(BOND)=788.140 E(ANGL)=397.859 | | E(DIHE)=4069.147 E(IMPR)=87.909 E(VDW )=1861.622 E(ELEC)=-33145.550 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=72.441 | | 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= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-25863.499 grad(E)=0.449 E(BOND)=787.945 E(ANGL)=397.824 | | E(DIHE)=4069.160 E(IMPR)=87.753 E(VDW )=1861.542 E(ELEC)=-33145.170 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=72.437 | | 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= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-25863.969 grad(E)=0.360 E(BOND)=788.392 E(ANGL)=397.772 | | E(DIHE)=4069.130 E(IMPR)=87.747 E(VDW )=1861.640 E(ELEC)=-33146.015 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=72.429 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-25863.972 grad(E)=0.389 E(BOND)=788.439 E(ANGL)=397.774 | | E(DIHE)=4069.128 E(IMPR)=87.766 E(VDW )=1861.649 E(ELEC)=-33146.086 | | E(HARM)=0.000 E(CDIH)=4.930 E(NCS )=0.000 E(NOE )=72.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-25864.428 grad(E)=0.318 E(BOND)=788.777 E(ANGL)=397.532 | | E(DIHE)=4069.111 E(IMPR)=87.795 E(VDW )=1861.660 E(ELEC)=-33146.629 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=72.414 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-25864.468 grad(E)=0.416 E(BOND)=788.948 E(ANGL)=397.460 | | E(DIHE)=4069.107 E(IMPR)=87.877 E(VDW )=1861.667 E(ELEC)=-33146.843 | | E(HARM)=0.000 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=72.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-25864.841 grad(E)=0.526 E(BOND)=789.525 E(ANGL)=397.221 | | E(DIHE)=4069.074 E(IMPR)=88.028 E(VDW )=1861.679 E(ELEC)=-33147.694 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=72.380 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-25864.866 grad(E)=0.412 E(BOND)=789.391 E(ANGL)=397.257 | | E(DIHE)=4069.080 E(IMPR)=87.934 E(VDW )=1861.675 E(ELEC)=-33147.525 | | E(HARM)=0.000 E(CDIH)=4.938 E(NCS )=0.000 E(NOE )=72.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-25865.345 grad(E)=0.327 E(BOND)=789.840 E(ANGL)=397.219 | | E(DIHE)=4069.072 E(IMPR)=87.929 E(VDW )=1861.650 E(ELEC)=-33148.349 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=72.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-25865.371 grad(E)=0.405 E(BOND)=790.004 E(ANGL)=397.228 | | E(DIHE)=4069.072 E(IMPR)=87.984 E(VDW )=1861.646 E(ELEC)=-33148.589 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=72.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-25865.638 grad(E)=0.649 E(BOND)=790.473 E(ANGL)=397.359 | | E(DIHE)=4068.988 E(IMPR)=88.186 E(VDW )=1861.674 E(ELEC)=-33149.516 | | E(HARM)=0.000 E(CDIH)=4.908 E(NCS )=0.000 E(NOE )=72.290 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-25865.706 grad(E)=0.429 E(BOND)=790.302 E(ANGL)=397.302 | | E(DIHE)=4069.014 E(IMPR)=88.018 E(VDW )=1861.663 E(ELEC)=-33149.229 | | E(HARM)=0.000 E(CDIH)=4.918 E(NCS )=0.000 E(NOE )=72.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-25866.121 grad(E)=0.291 E(BOND)=790.384 E(ANGL)=397.358 | | E(DIHE)=4068.917 E(IMPR)=87.977 E(VDW )=1861.650 E(ELEC)=-33149.575 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=72.264 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-25866.146 grad(E)=0.356 E(BOND)=790.437 E(ANGL)=397.393 | | E(DIHE)=4068.888 E(IMPR)=88.018 E(VDW )=1861.649 E(ELEC)=-33149.681 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=72.251 | | 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 | ------------------------------------------------------------------------------- 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 $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.067 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.227 E(NOE)= 2.579 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.707 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.207 E(NOE)= 2.137 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.053 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.213 E(NOE)= 2.274 ========== spectrum 1 restraint 2406 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 371 GLN HB1 371 GLN HB2 R= 4.251 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.261 E(NOE)= 3.407 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.705 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.205 E(NOE)= 2.097 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 5 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 5 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 5.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.371 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.161 E(NOE)= 1.291 ========== spectrum 1 restraint 157 ========== set-i-atoms 47 GLU HN set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 5.582 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 235 ========== set-i-atoms 10 ARG HD2 set-j-atoms 13 PHE HE1 13 PHE HE2 R= 5.633 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.133 E(NOE)= 0.886 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.067 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.227 E(NOE)= 2.579 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.619 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.119 E(NOE)= 0.708 ========== spectrum 1 restraint 469 ========== set-i-atoms 36 ARG HG1 set-j-atoms 40 ARG HN R= 5.411 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.111 E(NOE)= 0.619 ========== spectrum 1 restraint 532 ========== set-i-atoms 45 SER HA set-j-atoms 46 LYS HE1 R= 5.488 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 556 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HB2 R= 5.668 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.168 E(NOE)= 1.418 ========== spectrum 1 restraint 656 ========== set-i-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 set-j-atoms 81 ALA HN R= 5.586 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.106 E(NOE)= 0.562 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.600 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.100 E(NOE)= 0.505 ========== spectrum 1 restraint 768 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 71 GLN HB1 71 GLN HB2 R= 4.147 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.157 E(NOE)= 1.226 ========== spectrum 1 restraint 868 ========== set-i-atoms 73 GLN HG1 73 GLN HG2 set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 4.423 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.123 E(NOE)= 0.754 ========== spectrum 1 restraint 952 ========== set-i-atoms 35 CYS HB2 set-j-atoms 354 VAL HG11 354 VAL HG12 354 VAL HG13 R= 5.246 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.166 E(NOE)= 1.373 ========== 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= 4.035 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.135 E(NOE)= 0.910 ========== spectrum 1 restraint 1025 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HD2 R= 4.480 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.170 E(NOE)= 1.441 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.707 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.207 E(NOE)= 2.137 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.350 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.130 E(NOE)= 0.845 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.657 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.157 E(NOE)= 1.239 ========== 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)= 0.597 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.671 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.171 E(NOE)= 1.457 ========== spectrum 1 restraint 1638 ========== set-i-atoms 18 TYR HE1 18 TYR HE2 set-j-atoms 362 LEU HG R= 5.063 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.113 E(NOE)= 0.642 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.053 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.213 E(NOE)= 2.274 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.630 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.130 E(NOE)= 0.849 ========== spectrum 1 restraint 2153 ========== set-i-atoms 342 GLU HA set-j-atoms 342 GLU HG1 R= 4.185 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.115 E(NOE)= 0.663 ========== spectrum 1 restraint 2175 ========== set-i-atoms 345 SER HA set-j-atoms 346 LYS HE1 R= 5.500 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.120 E(NOE)= 0.717 ========== spectrum 1 restraint 2406 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 371 GLN HB1 371 GLN HB2 R= 4.251 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.261 E(NOE)= 3.407 ========== spectrum 1 restraint 2559 ========== set-i-atoms 313 PHE HE1 313 PHE HE2 set-j-atoms 314 ARG HD1 314 ARG HD2 R= 5.608 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.138 E(NOE)= 0.954 ========== spectrum 1 restraint 2583 ========== set-i-atoms 339 LEU HG set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.915 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.125 E(NOE)= 0.783 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.370 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.160 E(NOE)= 1.288 ========== spectrum 1 restraint 2725 ========== set-i-atoms 341 PRO HD2 set-j-atoms 344 ARG HN R= 5.618 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.118 E(NOE)= 0.694 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.705 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.205 E(NOE)= 2.097 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.344 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.429 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.199 E(NOE)= 1.973 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.259 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.129 E(NOE)= 0.833 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.475 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.135 E(NOE)= 0.914 ========== 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= 3.656 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.146 E(NOE)= 1.071 ========== spectrum 1 restraint 3543 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 4.902 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 3613 ========== set-i-atoms 51 GLU HN set-j-atoms 51 GLU HG1 51 GLU HG2 R= 3.765 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.175 E(NOE)= 1.526 ========== spectrum 1 restraint 3733 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HD1 74 ARG HD2 R= 3.660 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.140 E(NOE)= 0.977 ========== spectrum 1 restraint 3822 ========== set-i-atoms 324 PRO HD1 set-j-atoms 325 GLN HE21 325 GLN HE22 R= 5.507 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.167 E(NOE)= 1.396 ========== spectrum 1 restraint 3938 ========== set-i-atoms 351 GLU HN set-j-atoms 351 GLU HG1 351 GLU HG2 R= 3.761 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.171 E(NOE)= 1.455 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 41 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 41 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 41.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.188588E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.552 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.551973 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 22 CA | 22 CB ) 1.591 1.540 0.051 0.663 250.000 ( 25 CD | 25 NE2 ) 1.272 1.328 -0.056 0.777 250.000 ( 39 CG | 39 CD1 ) 1.464 1.521 -0.057 0.820 250.000 ( 49 CB | 49 CG ) 1.466 1.520 -0.054 0.735 250.000 ( 325 N | 325 CA ) 1.403 1.458 -0.055 0.767 250.000 ( 349 CB | 349 CG ) 1.469 1.520 -0.051 0.663 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.178638E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 HH11| 10 NH1 | 10 HH12) 114.634 120.002 -5.368 0.439 50.000 ( 11 HN | 11 N | 11 CA ) 112.732 119.237 -6.505 0.644 50.000 ( 11 CB | 11 CG | 11 HG ) 100.581 109.249 -8.668 1.144 50.000 ( 12 HH11| 12 NH1 | 12 HH12) 114.457 120.002 -5.545 0.468 50.000 ( 12 HH21| 12 NH2 | 12 HH22) 114.794 120.002 -5.207 0.413 50.000 ( 25 CB | 25 CG | 25 CD ) 118.328 112.594 5.734 2.504 250.000 ( 32 HH11| 32 NH1 | 32 HH12) 114.750 120.002 -5.252 0.420 50.000 ( 35 CA | 35 CB | 35 HB2 ) 114.964 109.283 5.680 0.491 50.000 ( 36 HH11| 36 NH1 | 36 HH12) 114.865 120.002 -5.136 0.402 50.000 ( 36 HH21| 36 NH2 | 36 HH22) 114.047 120.002 -5.955 0.540 50.000 ( 39 CG | 39 CD1 | 39 HD11) 104.128 109.473 -5.344 0.435 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 114.253 120.002 -5.749 0.503 50.000 ( 49 CG | 49 SD | 49 CE ) 94.735 100.899 -6.164 2.893 250.000 ( 49 SD | 49 CE | 49 HE3 ) 104.289 109.470 -5.181 0.409 50.000 ( 51 HN | 51 N | 51 CA ) 114.219 119.237 -5.018 0.383 50.000 ( 53 CB | 53 CA | 53 C ) 115.275 110.109 5.165 2.032 250.000 ( 62 CA | 62 CB | 62 HB2 ) 104.205 109.283 -5.079 0.393 50.000 ( 74 N | 74 CA | 74 HA ) 102.934 108.051 -5.117 0.399 50.000 ( 74 N | 74 CA | 74 CB ) 116.250 110.476 5.774 2.539 250.000 ( 74 HD2 | 74 CD | 74 NE ) 116.830 108.903 7.927 0.957 50.000 ( 74 HH11| 74 NH1 | 74 HH12) 114.684 120.002 -5.317 0.431 50.000 ( 84 N | 84 CA | 84 HA ) 101.058 108.051 -6.993 0.745 50.000 ( 84 N | 84 CA | 84 CB ) 116.041 110.476 5.564 2.358 250.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.419 120.002 -5.582 0.475 50.000 ( 90 CA | 90 CB | 90 CG ) 119.676 114.059 5.617 2.402 250.000 ( 90 CB | 90 CG | 90 CD ) 116.405 111.312 5.093 1.975 250.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.269 120.002 -5.732 0.500 50.000 ( 307 N | 307 CA | 307 HA ) 101.758 108.051 -6.293 0.603 50.000 ( 307 HA | 307 CA | 307 C ) 103.038 108.991 -5.953 0.540 50.000 ( 307 CA | 307 CB | 307 CG ) 119.121 114.059 5.062 1.951 250.000 ( 307 CB | 307 CA | 307 C ) 116.140 110.109 6.031 2.770 250.000 ( 310 HH11| 310 NH1 | 310 HH12) 112.143 120.002 -7.859 0.941 50.000 ( 311 HN | 311 N | 311 CA ) 113.839 119.237 -5.398 0.444 50.000 ( 311 CB | 311 CG | 311 HG ) 100.954 109.249 -8.295 1.048 50.000 ( 314 HH11| 314 NH1 | 314 HH12) 114.958 120.002 -5.043 0.387 50.000 ( 332 HH11| 332 NH1 | 332 HH12) 114.022 120.002 -5.979 0.545 50.000 ( 336 HH21| 336 NH2 | 336 HH22) 114.388 120.002 -5.614 0.480 50.000 ( 344 HH11| 344 NH1 | 344 HH12) 114.657 120.002 -5.345 0.435 50.000 ( 349 CG | 349 SD | 349 CE ) 94.730 100.899 -6.169 2.898 250.000 ( 351 HN | 351 N | 351 CA ) 114.217 119.237 -5.020 0.384 50.000 ( 362 CA | 362 CB | 362 HB2 ) 103.912 109.283 -5.372 0.439 50.000 ( 384 N | 384 CA | 384 HA ) 100.171 108.051 -7.880 0.946 50.000 ( 384 N | 384 CA | 384 CB ) 117.372 110.476 6.896 3.622 250.000 ( 389 HH11| 389 NH1 | 389 HH12) 114.284 120.002 -5.718 0.498 50.000 ( 390 CA | 390 CB | 390 CG ) 119.585 114.059 5.526 2.326 250.000 ( 390 HH21| 390 NH2 | 390 HH22) 114.524 120.002 -5.477 0.457 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 46 RMS deviation= 1.205 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.20494 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 46.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 12 CA | 12 C | 13 N | 13 CA ) -175.000 180.000 -5.000 0.762 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -174.944 180.000 -5.056 0.779 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 173.503 180.000 6.497 1.286 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) 174.690 180.000 5.310 0.859 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 174.035 180.000 5.965 1.084 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 172.460 180.000 7.540 1.732 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) 174.899 180.000 5.101 0.793 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -169.683 180.000 -10.317 3.243 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) 173.124 180.000 6.876 1.440 100.000 0 ( 307 CA | 307 C | 308 N | 308 CA ) 172.864 180.000 7.136 1.551 100.000 0 ( 308 CA | 308 C | 309 N | 309 CA ) 174.736 180.000 5.264 0.844 100.000 0 ( 309 CA | 309 C | 310 N | 310 CA ) 174.610 180.000 5.390 0.885 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 174.982 180.000 5.018 0.767 100.000 0 ( 323 CA | 323 C | 324 N | 324 CA ) -174.520 180.000 -5.480 0.915 100.000 0 ( 324 CA | 324 C | 325 N | 325 CA ) -174.792 180.000 -5.208 0.826 100.000 0 ( 326 CA | 326 C | 327 N | 327 CA ) 171.644 180.000 8.356 2.127 100.000 0 ( 336 CA | 336 C | 337 N | 337 CA ) 174.170 180.000 5.830 1.035 100.000 0 ( 340 CA | 340 C | 341 N | 341 CA ) 174.079 180.000 5.921 1.068 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 173.980 180.000 6.020 1.104 100.000 0 ( 373 CA | 373 C | 374 N | 374 CA ) -174.570 180.000 -5.430 0.898 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.182 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.18237 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($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 7309 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7309 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 357145 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6995.558 grad(E)=2.989 E(BOND)=82.959 E(ANGL)=340.124 | | E(DIHE)=813.778 E(IMPR)=88.018 E(VDW )=-831.846 E(ELEC)=-7565.744 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=72.251 | | 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 | ------------------------------------------------------------------------------- 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 7309 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_17.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= 7309 current= 0 HEAP: maximum use= 2939249 current use= 822672 X-PLOR: total CPU time= 2022.5600 s X-PLOR: entry time at 16:32:34 21-Dec-05 X-PLOR: exit time at 17:06:19 21-Dec-05