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 16:23:11 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_6.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_6.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_6.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_6.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_6.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5278.35 COOR>REMARK E-NOE_restraints: 140.726 COOR>REMARK E-CDIH_restraints: 5.29233 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.631955E-02 COOR>REMARK RMS-CDIH_restraints: 0.573627 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 3 10 55 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 16:11:21 created by user: COOR>ATOM 1 HA1 GLY 1 5.008 5.792 -5.150 1.00 38.95 COOR>ATOM 2 HA2 GLY 1 5.945 6.048 -3.685 1.00 38.95 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 19:28:14 $ X-PLOR>!$RCSfile: waterrefine6.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.682000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 3.009000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 20.976000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.461000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 8.261000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.661000 X-PLOR>evaluate ($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= 2983(MAXA= 36000) NBOND= 2999(MAXB= 36000) NTHETA= 5399(MAXT= 36000) NGRP= 204(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3094(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 5436(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3742(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 5652(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3094(MAXA= 36000) NBOND= 3073(MAXB= 36000) NTHETA= 5436(MAXT= 36000) NGRP= 241(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3742(MAXA= 36000) NBOND= 3505(MAXB= 36000) NTHETA= 5652(MAXT= 36000) NGRP= 457(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3097(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 5437(MAXT= 36000) NGRP= 242(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3745(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 5653(MAXT= 36000) NGRP= 458(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3214(MAXA= 36000) NBOND= 3153(MAXB= 36000) NTHETA= 5476(MAXT= 36000) NGRP= 281(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3460(MAXA= 36000) NBOND= 3317(MAXB= 36000) NTHETA= 5558(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4108(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 5774(MAXT= 36000) NGRP= 579(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3496(MAXA= 36000) NBOND= 3341(MAXB= 36000) NTHETA= 5570(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4144(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 5786(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3496(MAXA= 36000) NBOND= 3341(MAXB= 36000) NTHETA= 5570(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4144(MAXA= 36000) NBOND= 3773(MAXB= 36000) NTHETA= 5786(MAXT= 36000) NGRP= 591(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 3347(MAXB= 36000) NTHETA= 5573(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 5789(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3523(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 5579(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4171(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 5795(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3523(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 5579(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4171(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 5795(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3523(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 5579(MAXT= 36000) NGRP= 384(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4171(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 5795(MAXT= 36000) NGRP= 600(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3580(MAXA= 36000) NBOND= 3397(MAXB= 36000) NTHETA= 5598(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4228(MAXA= 36000) NBOND= 3829(MAXB= 36000) NTHETA= 5814(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3667(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 5627(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4315(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 5843(MAXT= 36000) NGRP= 648(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3667(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 5627(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4315(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 5843(MAXT= 36000) NGRP= 648(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3676(MAXA= 36000) NBOND= 3461(MAXB= 36000) NTHETA= 5630(MAXT= 36000) NGRP= 435(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4324(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 5846(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3883(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 5699(MAXT= 36000) NGRP= 504(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4531(MAXA= 36000) NBOND= 4031(MAXB= 36000) NTHETA= 5915(MAXT= 36000) NGRP= 720(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4051(MAXA= 36000) NBOND= 3711(MAXB= 36000) NTHETA= 5755(MAXT= 36000) NGRP= 560(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4699(MAXA= 36000) NBOND= 4143(MAXB= 36000) NTHETA= 5971(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4138(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 5784(MAXT= 36000) NGRP= 589(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4786(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 6000(MAXT= 36000) NGRP= 805(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4309(MAXA= 36000) NBOND= 3883(MAXB= 36000) NTHETA= 5841(MAXT= 36000) NGRP= 646(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4957(MAXA= 36000) NBOND= 4315(MAXB= 36000) NTHETA= 6057(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3939(MAXB= 36000) NTHETA= 5869(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 4371(MAXB= 36000) NTHETA= 6085(MAXT= 36000) NGRP= 890(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4432(MAXA= 36000) NBOND= 3965(MAXB= 36000) NTHETA= 5882(MAXT= 36000) NGRP= 687(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5080(MAXA= 36000) NBOND= 4397(MAXB= 36000) NTHETA= 6098(MAXT= 36000) NGRP= 903(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4567(MAXA= 36000) NBOND= 4055(MAXB= 36000) NTHETA= 5927(MAXT= 36000) NGRP= 732(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5215(MAXA= 36000) NBOND= 4487(MAXB= 36000) NTHETA= 6143(MAXT= 36000) NGRP= 948(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4657(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 5957(MAXT= 36000) NGRP= 762(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5305(MAXA= 36000) NBOND= 4547(MAXB= 36000) NTHETA= 6173(MAXT= 36000) NGRP= 978(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4828(MAXA= 36000) NBOND= 4229(MAXB= 36000) NTHETA= 6014(MAXT= 36000) NGRP= 819(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5476(MAXA= 36000) NBOND= 4661(MAXB= 36000) NTHETA= 6230(MAXT= 36000) NGRP= 1035(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5002(MAXA= 36000) NBOND= 4345(MAXB= 36000) NTHETA= 6072(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5650(MAXA= 36000) NBOND= 4777(MAXB= 36000) NTHETA= 6288(MAXT= 36000) NGRP= 1093(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5026(MAXA= 36000) NBOND= 4361(MAXB= 36000) NTHETA= 6080(MAXT= 36000) NGRP= 885(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5674(MAXA= 36000) NBOND= 4793(MAXB= 36000) NTHETA= 6296(MAXT= 36000) NGRP= 1101(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5026(MAXA= 36000) NBOND= 4361(MAXB= 36000) NTHETA= 6080(MAXT= 36000) NGRP= 885(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5674(MAXA= 36000) NBOND= 4793(MAXB= 36000) NTHETA= 6296(MAXT= 36000) NGRP= 1101(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5122(MAXA= 36000) NBOND= 4425(MAXB= 36000) NTHETA= 6112(MAXT= 36000) NGRP= 917(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5770(MAXA= 36000) NBOND= 4857(MAXB= 36000) NTHETA= 6328(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5350(MAXA= 36000) NBOND= 4577(MAXB= 36000) NTHETA= 6188(MAXT= 36000) NGRP= 993(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5998(MAXA= 36000) NBOND= 5009(MAXB= 36000) NTHETA= 6404(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5374(MAXA= 36000) NBOND= 4593(MAXB= 36000) NTHETA= 6196(MAXT= 36000) NGRP= 1001(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6022(MAXA= 36000) NBOND= 5025(MAXB= 36000) NTHETA= 6412(MAXT= 36000) NGRP= 1217(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5386(MAXA= 36000) NBOND= 4601(MAXB= 36000) NTHETA= 6200(MAXT= 36000) NGRP= 1005(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 6416(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5617(MAXA= 36000) NBOND= 4755(MAXB= 36000) NTHETA= 6277(MAXT= 36000) NGRP= 1082(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6265(MAXA= 36000) NBOND= 5187(MAXB= 36000) NTHETA= 6493(MAXT= 36000) NGRP= 1298(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5728(MAXA= 36000) NBOND= 4829(MAXB= 36000) NTHETA= 6314(MAXT= 36000) NGRP= 1119(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6376(MAXA= 36000) NBOND= 5261(MAXB= 36000) NTHETA= 6530(MAXT= 36000) NGRP= 1335(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5863(MAXA= 36000) NBOND= 4919(MAXB= 36000) NTHETA= 6359(MAXT= 36000) NGRP= 1164(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6511(MAXA= 36000) NBOND= 5351(MAXB= 36000) NTHETA= 6575(MAXT= 36000) NGRP= 1380(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6034(MAXA= 36000) NBOND= 5033(MAXB= 36000) NTHETA= 6416(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6682(MAXA= 36000) NBOND= 5465(MAXB= 36000) NTHETA= 6632(MAXT= 36000) NGRP= 1437(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6241(MAXA= 36000) NBOND= 5171(MAXB= 36000) NTHETA= 6485(MAXT= 36000) NGRP= 1290(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6331(MAXA= 36000) NBOND= 5231(MAXB= 36000) NTHETA= 6515(MAXT= 36000) NGRP= 1320(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6979(MAXA= 36000) NBOND= 5663(MAXB= 36000) NTHETA= 6731(MAXT= 36000) NGRP= 1536(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 6547(MAXA= 36000) NBOND= 5375(MAXB= 36000) NTHETA= 6587(MAXT= 36000) NGRP= 1392(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7195(MAXA= 36000) NBOND= 5807(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6661(MAXA= 36000) NBOND= 5451(MAXB= 36000) NTHETA= 6625(MAXT= 36000) NGRP= 1430(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7309(MAXA= 36000) NBOND= 5883(MAXB= 36000) NTHETA= 6841(MAXT= 36000) NGRP= 1646(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6844(MAXA= 36000) NBOND= 5573(MAXB= 36000) NTHETA= 6686(MAXT= 36000) NGRP= 1491(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7492(MAXA= 36000) NBOND= 6005(MAXB= 36000) NTHETA= 6902(MAXT= 36000) NGRP= 1707(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6904(MAXA= 36000) NBOND= 5613(MAXB= 36000) NTHETA= 6706(MAXT= 36000) NGRP= 1511(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7552(MAXA= 36000) NBOND= 6045(MAXB= 36000) NTHETA= 6922(MAXT= 36000) NGRP= 1727(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6904(MAXA= 36000) NBOND= 5613(MAXB= 36000) NTHETA= 6706(MAXT= 36000) NGRP= 1511(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7552(MAXA= 36000) NBOND= 6045(MAXB= 36000) NTHETA= 6922(MAXT= 36000) NGRP= 1727(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6904(MAXA= 36000) NBOND= 5613(MAXB= 36000) NTHETA= 6706(MAXT= 36000) NGRP= 1511(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7552(MAXA= 36000) NBOND= 6045(MAXB= 36000) NTHETA= 6922(MAXT= 36000) NGRP= 1727(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6907(MAXA= 36000) NBOND= 5615(MAXB= 36000) NTHETA= 6707(MAXT= 36000) NGRP= 1512(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7555(MAXA= 36000) NBOND= 6047(MAXB= 36000) NTHETA= 6923(MAXT= 36000) NGRP= 1728(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6907(MAXA= 36000) NBOND= 5615(MAXB= 36000) NTHETA= 6707(MAXT= 36000) NGRP= 1512(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7555(MAXA= 36000) NBOND= 6047(MAXB= 36000) NTHETA= 6923(MAXT= 36000) NGRP= 1728(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6907(MAXA= 36000) NBOND= 5615(MAXB= 36000) NTHETA= 6707(MAXT= 36000) NGRP= 1512(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7555(MAXA= 36000) NBOND= 6047(MAXB= 36000) NTHETA= 6923(MAXT= 36000) NGRP= 1728(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6913(MAXA= 36000) NBOND= 5619(MAXB= 36000) NTHETA= 6709(MAXT= 36000) NGRP= 1514(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7561(MAXA= 36000) NBOND= 6051(MAXB= 36000) NTHETA= 6925(MAXT= 36000) NGRP= 1730(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7024(MAXA= 36000) NBOND= 5693(MAXB= 36000) NTHETA= 6746(MAXT= 36000) NGRP= 1551(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7672(MAXA= 36000) NBOND= 6125(MAXB= 36000) NTHETA= 6962(MAXT= 36000) NGRP= 1767(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7030(MAXA= 36000) NBOND= 5697(MAXB= 36000) NTHETA= 6748(MAXT= 36000) NGRP= 1553(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7678(MAXA= 36000) NBOND= 6129(MAXB= 36000) NTHETA= 6964(MAXT= 36000) NGRP= 1769(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7030(MAXA= 36000) NBOND= 5697(MAXB= 36000) NTHETA= 6748(MAXT= 36000) NGRP= 1553(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7678(MAXA= 36000) NBOND= 6129(MAXB= 36000) NTHETA= 6964(MAXT= 36000) NGRP= 1769(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7045(MAXA= 36000) NBOND= 5707(MAXB= 36000) NTHETA= 6753(MAXT= 36000) NGRP= 1558(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7693(MAXA= 36000) NBOND= 6139(MAXB= 36000) NTHETA= 6969(MAXT= 36000) NGRP= 1774(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7174(MAXA= 36000) NBOND= 5793(MAXB= 36000) NTHETA= 6796(MAXT= 36000) NGRP= 1601(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7822(MAXA= 36000) NBOND= 6225(MAXB= 36000) NTHETA= 7012(MAXT= 36000) NGRP= 1817(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7195(MAXA= 36000) NBOND= 5807(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7843(MAXA= 36000) NBOND= 6239(MAXB= 36000) NTHETA= 7019(MAXT= 36000) NGRP= 1824(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7195(MAXA= 36000) NBOND= 5807(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7843(MAXA= 36000) NBOND= 6239(MAXB= 36000) NTHETA= 7019(MAXT= 36000) NGRP= 1824(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7195(MAXA= 36000) NBOND= 5807(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7843(MAXA= 36000) NBOND= 6239(MAXB= 36000) NTHETA= 7019(MAXT= 36000) NGRP= 1824(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7237(MAXA= 36000) NBOND= 5835(MAXB= 36000) NTHETA= 6817(MAXT= 36000) NGRP= 1622(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7885(MAXA= 36000) NBOND= 6267(MAXB= 36000) NTHETA= 7033(MAXT= 36000) NGRP= 1838(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7249(MAXA= 36000) NBOND= 5843(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) VECTOR: minimum of selected elements = 2942.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 7249(MAXA= 36000) NBOND= 5843(MAXB= 36000) NTHETA= 6821(MAXT= 36000) NGRP= 1626(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2941 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 3 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 6 atoms have been selected out of 7249 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 7249 SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7249 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 7249 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7249 %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 7249 %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 7249 %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 7249 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 7249 %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 7249 %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 7249 %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 7249 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7249 %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 7249 %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 7249 %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 7249 %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 7249 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7249 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7249 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7249 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4308 atoms have been selected out of 7249 SELRPN: 4308 atoms have been selected out of 7249 SELRPN: 4308 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7249 SELRPN: 2941 atoms have been selected out of 7249 SELRPN: 2941 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12924 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20773 exclusions, 7575 interactions(1-4) and 13198 GB exclusions NBONDS: found 775758 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14973.482 grad(E)=10.011 E(BOND)=2.970 E(ANGL)=6.691 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=835.992 E(ELEC)=-17162.599 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15064.277 grad(E)=8.700 E(BOND)=6.728 E(ANGL)=12.045 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=827.389 E(ELEC)=-17253.903 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15246.325 grad(E)=7.758 E(BOND)=116.352 E(ANGL)=165.536 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=790.828 E(ELEC)=-17662.505 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15449.750 grad(E)=6.210 E(BOND)=269.556 E(ANGL)=71.891 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=763.244 E(ELEC)=-17897.904 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15535.819 grad(E)=6.658 E(BOND)=549.519 E(ANGL)=16.513 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=733.668 E(ELEC)=-18178.983 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15809.262 grad(E)=6.094 E(BOND)=597.846 E(ANGL)=19.731 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=734.306 E(ELEC)=-18504.609 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-15982.154 grad(E)=8.304 E(BOND)=948.520 E(ANGL)=43.285 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=754.595 E(ELEC)=-19072.019 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16423.809 grad(E)=11.198 E(BOND)=771.152 E(ANGL)=116.046 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=809.333 E(ELEC)=-19463.804 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16423.960 grad(E)=11.033 E(BOND)=771.449 E(ANGL)=110.356 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=807.640 E(ELEC)=-19456.869 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16901.359 grad(E)=8.707 E(BOND)=723.141 E(ANGL)=95.407 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=871.831 E(ELEC)=-19935.201 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16901.655 grad(E)=8.564 E(BOND)=720.496 E(ANGL)=88.984 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=869.338 E(ELEC)=-19923.938 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-17066.430 grad(E)=7.254 E(BOND)=439.118 E(ANGL)=67.304 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=856.017 E(ELEC)=-19772.333 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17079.450 grad(E)=6.062 E(BOND)=482.687 E(ANGL)=40.849 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=858.379 E(ELEC)=-19804.830 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-17155.763 grad(E)=5.398 E(BOND)=389.538 E(ANGL)=21.847 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=853.467 E(ELEC)=-19764.080 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17181.016 grad(E)=6.023 E(BOND)=323.272 E(ANGL)=26.670 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=849.207 E(ELEC)=-19723.629 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17253.474 grad(E)=6.687 E(BOND)=244.989 E(ANGL)=133.250 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=829.038 E(ELEC)=-19804.215 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17259.214 grad(E)=5.949 E(BOND)=257.667 E(ANGL)=93.874 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=832.854 E(ELEC)=-19787.072 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17378.395 grad(E)=5.690 E(BOND)=202.283 E(ANGL)=89.365 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=823.307 E(ELEC)=-19836.813 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-17497.830 grad(E)=7.271 E(BOND)=202.049 E(ANGL)=95.476 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=815.894 E(ELEC)=-19954.713 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776094 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0009 ----------------------- | Etotal =-17735.996 grad(E)=8.072 E(BOND)=403.825 E(ANGL)=71.229 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=784.524 E(ELEC)=-20339.038 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-17736.005 grad(E)=8.048 E(BOND)=401.862 E(ANGL)=70.727 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=784.592 E(ELEC)=-20336.650 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17845.508 grad(E)=7.373 E(BOND)=720.589 E(ANGL)=68.551 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=743.493 E(ELEC)=-20721.606 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-17891.023 grad(E)=5.510 E(BOND)=571.789 E(ANGL)=25.046 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=755.283 E(ELEC)=-20586.605 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-17939.500 grad(E)=5.141 E(BOND)=517.473 E(ANGL)=25.701 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=750.155 E(ELEC)=-20576.293 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-17966.698 grad(E)=5.582 E(BOND)=471.883 E(ANGL)=35.928 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=743.026 E(ELEC)=-20560.998 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-18031.839 grad(E)=6.670 E(BOND)=375.424 E(ANGL)=69.299 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=748.678 E(ELEC)=-20568.704 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-18033.667 grad(E)=6.202 E(BOND)=386.232 E(ANGL)=56.664 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=747.570 E(ELEC)=-20567.598 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-18131.824 grad(E)=5.962 E(BOND)=339.472 E(ANGL)=63.306 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=767.264 E(ELEC)=-20645.331 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-18158.123 grad(E)=6.799 E(BOND)=334.431 E(ANGL)=90.334 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=792.690 E(ELEC)=-20719.043 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-18219.575 grad(E)=7.186 E(BOND)=324.990 E(ANGL)=74.322 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=812.356 E(ELEC)=-20774.706 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-18240.084 grad(E)=5.564 E(BOND)=322.262 E(ANGL)=44.942 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=805.012 E(ELEC)=-20755.765 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18299.933 grad(E)=5.141 E(BOND)=338.364 E(ANGL)=36.520 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=810.905 E(ELEC)=-20829.186 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776266 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0010 ----------------------- | Etotal =-18364.323 grad(E)=6.382 E(BOND)=453.638 E(ANGL)=56.076 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=835.874 E(ELEC)=-21053.376 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-18368.113 grad(E)=5.807 E(BOND)=424.280 E(ANGL)=45.145 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=830.382 E(ELEC)=-21011.383 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0009 ----------------------- | Etotal =-18415.727 grad(E)=7.451 E(BOND)=615.427 E(ANGL)=91.546 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=876.109 E(ELEC)=-21342.273 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-18442.930 grad(E)=5.831 E(BOND)=526.352 E(ANGL)=50.383 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=856.275 E(ELEC)=-21219.404 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-18541.706 grad(E)=5.280 E(BOND)=494.012 E(ANGL)=30.975 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=891.870 E(ELEC)=-21302.027 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-18563.276 grad(E)=5.847 E(BOND)=494.492 E(ANGL)=36.672 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=923.292 E(ELEC)=-21361.196 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0009 ----------------------- | Etotal =-18526.439 grad(E)=9.003 E(BOND)=493.560 E(ANGL)=165.255 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=1003.835 E(ELEC)=-21532.553 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-18623.540 grad(E)=5.561 E(BOND)=469.065 E(ANGL)=48.794 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=957.453 E(ELEC)=-21442.316 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7249 X-PLOR> vector do (refx=x) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refy=y) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refz=z) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2913 atoms have been selected out of 7249 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7249 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7249 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7249 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7249 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7249 SELRPN: 0 atoms have been selected out of 7249 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21747 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20773 exclusions, 7575 interactions(1-4) and 13198 GB exclusions NBONDS: found 776572 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 =-18623.540 grad(E)=5.561 E(BOND)=469.065 E(ANGL)=48.794 | | E(DIHE)=1197.428 E(IMPR)=0.018 E(VDW )=957.453 E(ELEC)=-21442.316 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=140.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18633.343 grad(E)=5.345 E(BOND)=465.729 E(ANGL)=47.141 | | E(DIHE)=1197.182 E(IMPR)=0.018 E(VDW )=954.444 E(ELEC)=-21442.847 | | E(HARM)=0.001 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=139.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18703.754 grad(E)=3.891 E(BOND)=446.864 E(ANGL)=37.832 | | E(DIHE)=1194.975 E(IMPR)=0.079 E(VDW )=927.735 E(ELEC)=-21447.601 | | E(HARM)=0.103 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=133.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18749.373 grad(E)=5.001 E(BOND)=460.384 E(ANGL)=45.649 | | E(DIHE)=1191.297 E(IMPR)=0.420 E(VDW )=884.185 E(ELEC)=-21455.545 | | E(HARM)=0.651 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=122.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18918.411 grad(E)=3.830 E(BOND)=412.625 E(ANGL)=61.529 | | E(DIHE)=1185.931 E(IMPR)=2.788 E(VDW )=813.687 E(ELEC)=-21498.400 | | E(HARM)=2.329 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=99.653 | | 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= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-19056.507 grad(E)=5.974 E(BOND)=423.656 E(ANGL)=143.615 | | E(DIHE)=1175.864 E(IMPR)=14.330 E(VDW )=688.854 E(ELEC)=-21583.266 | | E(HARM)=10.549 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=62.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-19138.916 grad(E)=9.926 E(BOND)=461.827 E(ANGL)=340.171 | | E(DIHE)=1162.536 E(IMPR)=53.406 E(VDW )=551.005 E(ELEC)=-21792.323 | | E(HARM)=37.969 E(CDIH)=18.759 E(NCS )=0.000 E(NOE )=27.734 | | 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= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-19234.598 grad(E)=5.175 E(BOND)=354.666 E(ANGL)=236.300 | | E(DIHE)=1167.815 E(IMPR)=34.015 E(VDW )=602.848 E(ELEC)=-21705.309 | | E(HARM)=23.887 E(CDIH)=11.710 E(NCS )=0.000 E(NOE )=39.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-19386.514 grad(E)=3.870 E(BOND)=324.457 E(ANGL)=262.878 | | E(DIHE)=1160.100 E(IMPR)=51.615 E(VDW )=557.731 E(ELEC)=-21819.654 | | E(HARM)=38.230 E(CDIH)=9.153 E(NCS )=0.000 E(NOE )=28.976 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-19390.162 grad(E)=4.423 E(BOND)=335.734 E(ANGL)=271.767 | | E(DIHE)=1158.765 E(IMPR)=55.200 E(VDW )=550.557 E(ELEC)=-21840.185 | | E(HARM)=41.323 E(CDIH)=9.258 E(NCS )=0.000 E(NOE )=27.419 | | 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= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-19493.438 grad(E)=4.105 E(BOND)=425.038 E(ANGL)=298.921 | | E(DIHE)=1152.134 E(IMPR)=65.239 E(VDW )=519.809 E(ELEC)=-22036.703 | | E(HARM)=55.820 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=22.898 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19493.987 grad(E)=3.834 E(BOND)=413.101 E(ANGL)=296.113 | | E(DIHE)=1152.569 E(IMPR)=64.509 E(VDW )=521.718 E(ELEC)=-22023.393 | | E(HARM)=54.720 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=23.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19583.555 grad(E)=3.181 E(BOND)=491.102 E(ANGL)=267.515 | | E(DIHE)=1149.909 E(IMPR)=64.499 E(VDW )=499.026 E(ELEC)=-22145.245 | | E(HARM)=64.718 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=23.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19586.278 grad(E)=3.699 E(BOND)=519.583 E(ANGL)=263.752 | | E(DIHE)=1149.437 E(IMPR)=64.622 E(VDW )=494.671 E(ELEC)=-22170.436 | | E(HARM)=67.049 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=23.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-19663.906 grad(E)=3.935 E(BOND)=556.362 E(ANGL)=224.935 | | E(DIHE)=1147.720 E(IMPR)=59.324 E(VDW )=480.461 E(ELEC)=-22241.136 | | E(HARM)=79.514 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=26.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-19664.433 grad(E)=3.646 E(BOND)=548.976 E(ANGL)=226.570 | | E(DIHE)=1147.819 E(IMPR)=59.640 E(VDW )=481.419 E(ELEC)=-22235.759 | | E(HARM)=78.446 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=25.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-19750.300 grad(E)=3.386 E(BOND)=506.982 E(ANGL)=215.867 | | E(DIHE)=1147.262 E(IMPR)=53.668 E(VDW )=477.930 E(ELEC)=-22275.251 | | E(HARM)=90.916 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=30.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-19751.836 grad(E)=3.824 E(BOND)=507.916 E(ANGL)=217.154 | | E(DIHE)=1147.243 E(IMPR)=53.013 E(VDW )=477.665 E(ELEC)=-22281.259 | | E(HARM)=93.095 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=30.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19827.577 grad(E)=3.315 E(BOND)=403.891 E(ANGL)=208.258 | | E(DIHE)=1147.524 E(IMPR)=48.817 E(VDW )=478.920 E(ELEC)=-22264.231 | | E(HARM)=110.337 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=36.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-19828.880 grad(E)=2.936 E(BOND)=408.747 E(ANGL)=207.300 | | E(DIHE)=1147.454 E(IMPR)=49.081 E(VDW )=478.539 E(ELEC)=-22266.225 | | E(HARM)=108.125 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=35.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-19869.947 grad(E)=3.057 E(BOND)=364.193 E(ANGL)=192.446 | | E(DIHE)=1145.604 E(IMPR)=47.617 E(VDW )=481.817 E(ELEC)=-22257.802 | | E(HARM)=117.141 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=37.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19870.004 grad(E)=2.959 E(BOND)=364.554 E(ANGL)=192.778 | | E(DIHE)=1145.669 E(IMPR)=47.654 E(VDW )=481.677 E(ELEC)=-22258.107 | | E(HARM)=116.794 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=37.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-19926.483 grad(E)=2.578 E(BOND)=358.361 E(ANGL)=185.286 | | E(DIHE)=1142.972 E(IMPR)=47.236 E(VDW )=484.924 E(ELEC)=-22310.036 | | E(HARM)=125.817 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=37.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-19935.410 grad(E)=3.470 E(BOND)=370.188 E(ANGL)=186.131 | | E(DIHE)=1141.483 E(IMPR)=47.285 E(VDW )=487.411 E(ELEC)=-22340.272 | | E(HARM)=131.724 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=37.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20004.428 grad(E)=3.137 E(BOND)=396.743 E(ANGL)=180.638 | | E(DIHE)=1137.407 E(IMPR)=48.082 E(VDW )=495.671 E(ELEC)=-22453.759 | | E(HARM)=148.495 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=36.632 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20004.663 grad(E)=3.296 E(BOND)=401.030 E(ANGL)=181.235 | | E(DIHE)=1137.184 E(IMPR)=48.173 E(VDW )=496.284 E(ELEC)=-22460.791 | | E(HARM)=149.652 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=36.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-20058.029 grad(E)=3.369 E(BOND)=441.451 E(ANGL)=174.747 | | E(DIHE)=1132.843 E(IMPR)=49.320 E(VDW )=505.787 E(ELEC)=-22567.760 | | E(HARM)=167.166 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=34.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-20058.796 grad(E)=3.043 E(BOND)=432.637 E(ANGL)=174.091 | | E(DIHE)=1133.259 E(IMPR)=49.150 E(VDW )=504.647 E(ELEC)=-22556.375 | | E(HARM)=165.149 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=34.678 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20106.289 grad(E)=2.695 E(BOND)=466.518 E(ANGL)=180.748 | | E(DIHE)=1131.179 E(IMPR)=50.358 E(VDW )=512.965 E(ELEC)=-22661.516 | | E(HARM)=178.405 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=32.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20106.383 grad(E)=2.795 E(BOND)=469.660 E(ANGL)=181.385 | | E(DIHE)=1131.089 E(IMPR)=50.433 E(VDW )=513.390 E(ELEC)=-22666.388 | | E(HARM)=179.066 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=32.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-20148.774 grad(E)=2.821 E(BOND)=475.744 E(ANGL)=181.761 | | E(DIHE)=1129.818 E(IMPR)=51.992 E(VDW )=524.010 E(ELEC)=-22735.832 | | E(HARM)=190.751 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=31.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20148.920 grad(E)=2.973 E(BOND)=477.995 E(ANGL)=182.180 | | E(DIHE)=1129.742 E(IMPR)=52.119 E(VDW )=524.713 E(ELEC)=-22740.164 | | E(HARM)=191.533 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=31.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20203.363 grad(E)=2.494 E(BOND)=451.461 E(ANGL)=177.923 | | E(DIHE)=1127.181 E(IMPR)=54.698 E(VDW )=531.460 E(ELEC)=-22783.521 | | E(HARM)=205.469 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=29.435 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20208.134 grad(E)=3.175 E(BOND)=452.134 E(ANGL)=180.075 | | E(DIHE)=1126.213 E(IMPR)=56.047 E(VDW )=534.560 E(ELEC)=-22800.807 | | E(HARM)=211.549 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=28.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20265.280 grad(E)=2.931 E(BOND)=420.073 E(ANGL)=207.033 | | E(DIHE)=1122.874 E(IMPR)=61.775 E(VDW )=539.407 E(ELEC)=-22881.985 | | E(HARM)=234.767 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=28.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20265.377 grad(E)=2.825 E(BOND)=419.788 E(ANGL)=205.410 | | E(DIHE)=1122.998 E(IMPR)=61.509 E(VDW )=539.158 E(ELEC)=-22878.767 | | E(HARM)=233.774 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=28.151 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-20303.402 grad(E)=3.013 E(BOND)=405.712 E(ANGL)=216.052 | | E(DIHE)=1120.843 E(IMPR)=65.191 E(VDW )=546.713 E(ELEC)=-22939.834 | | E(HARM)=251.965 E(CDIH)=1.551 E(NCS )=0.000 E(NOE )=28.406 | | 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= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-20304.263 grad(E)=2.634 E(BOND)=403.004 E(ANGL)=213.808 | | E(DIHE)=1121.105 E(IMPR)=64.665 E(VDW )=545.641 E(ELEC)=-22931.903 | | E(HARM)=249.483 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=28.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20348.068 grad(E)=2.282 E(BOND)=403.686 E(ANGL)=210.234 | | E(DIHE)=1118.759 E(IMPR)=65.633 E(VDW )=547.544 E(ELEC)=-22986.668 | | E(HARM)=263.864 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=27.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20353.081 grad(E)=3.005 E(BOND)=415.604 E(ANGL)=211.125 | | E(DIHE)=1117.705 E(IMPR)=66.236 E(VDW )=548.843 E(ELEC)=-23012.609 | | E(HARM)=271.120 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=27.692 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21747 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20624.201 grad(E)=3.127 E(BOND)=415.604 E(ANGL)=211.125 | | E(DIHE)=1117.705 E(IMPR)=66.236 E(VDW )=548.843 E(ELEC)=-23012.609 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=27.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-20633.453 grad(E)=2.680 E(BOND)=411.393 E(ANGL)=211.219 | | E(DIHE)=1117.522 E(IMPR)=66.282 E(VDW )=547.532 E(ELEC)=-23015.994 | | E(HARM)=0.003 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=27.489 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-20657.620 grad(E)=2.239 E(BOND)=412.619 E(ANGL)=214.350 | | E(DIHE)=1116.499 E(IMPR)=66.579 E(VDW )=540.225 E(ELEC)=-23035.228 | | E(HARM)=0.154 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=26.397 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20684.231 grad(E)=1.677 E(BOND)=412.474 E(ANGL)=211.595 | | E(DIHE)=1115.351 E(IMPR)=66.983 E(VDW )=533.953 E(ELEC)=-23051.084 | | E(HARM)=0.383 E(CDIH)=0.902 E(NCS )=0.000 E(NOE )=25.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-20695.776 grad(E)=2.527 E(BOND)=428.150 E(ANGL)=211.886 | | E(DIHE)=1114.034 E(IMPR)=67.649 E(VDW )=526.658 E(ELEC)=-23070.455 | | E(HARM)=0.948 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=23.944 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20741.974 grad(E)=2.214 E(BOND)=433.563 E(ANGL)=218.599 | | E(DIHE)=1111.831 E(IMPR)=70.334 E(VDW )=512.290 E(ELEC)=-23117.274 | | E(HARM)=3.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=22.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20743.768 grad(E)=2.670 E(BOND)=440.443 E(ANGL)=222.539 | | E(DIHE)=1111.379 E(IMPR)=71.165 E(VDW )=509.079 E(ELEC)=-23128.794 | | E(HARM)=3.740 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=21.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-20781.448 grad(E)=2.988 E(BOND)=448.476 E(ANGL)=255.439 | | E(DIHE)=1108.332 E(IMPR)=76.771 E(VDW )=489.077 E(ELEC)=-23199.317 | | E(HARM)=8.963 E(CDIH)=9.870 E(NCS )=0.000 E(NOE )=20.941 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-20783.158 grad(E)=2.466 E(BOND)=441.818 E(ANGL)=248.177 | | E(DIHE)=1108.797 E(IMPR)=75.688 E(VDW )=492.256 E(ELEC)=-23187.179 | | E(HARM)=7.856 E(CDIH)=8.387 E(NCS )=0.000 E(NOE )=21.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20820.002 grad(E)=2.181 E(BOND)=433.106 E(ANGL)=263.954 | | E(DIHE)=1106.335 E(IMPR)=79.349 E(VDW )=483.188 E(ELEC)=-23223.492 | | E(HARM)=12.497 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=21.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-20820.292 grad(E)=2.378 E(BOND)=434.640 E(ANGL)=265.967 | | E(DIHE)=1106.106 E(IMPR)=79.735 E(VDW )=482.397 E(ELEC)=-23227.015 | | E(HARM)=13.032 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=21.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-20857.154 grad(E)=2.285 E(BOND)=423.346 E(ANGL)=274.246 | | E(DIHE)=1104.232 E(IMPR)=83.905 E(VDW )=477.415 E(ELEC)=-23263.415 | | E(HARM)=19.536 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=21.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-20857.326 grad(E)=2.442 E(BOND)=424.393 E(ANGL)=275.184 | | E(DIHE)=1104.104 E(IMPR)=84.228 E(VDW )=477.123 E(ELEC)=-23266.061 | | E(HARM)=20.084 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=21.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-20893.251 grad(E)=2.419 E(BOND)=422.221 E(ANGL)=291.784 | | E(DIHE)=1102.232 E(IMPR)=89.449 E(VDW )=472.428 E(ELEC)=-23324.803 | | E(HARM)=29.726 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=22.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-20893.278 grad(E)=2.352 E(BOND)=421.570 E(ANGL)=291.158 | | E(DIHE)=1102.276 E(IMPR)=89.300 E(VDW )=472.526 E(ELEC)=-23323.218 | | E(HARM)=29.430 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=22.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-20931.903 grad(E)=2.117 E(BOND)=416.776 E(ANGL)=303.008 | | E(DIHE)=1100.666 E(IMPR)=94.022 E(VDW )=472.738 E(ELEC)=-23382.586 | | E(HARM)=40.402 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=21.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20932.843 grad(E)=2.469 E(BOND)=420.017 E(ANGL)=306.499 | | E(DIHE)=1100.432 E(IMPR)=94.940 E(VDW )=472.955 E(ELEC)=-23393.474 | | E(HARM)=42.675 E(CDIH)=1.317 E(NCS )=0.000 E(NOE )=21.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-20966.607 grad(E)=2.563 E(BOND)=430.367 E(ANGL)=319.085 | | E(DIHE)=1099.632 E(IMPR)=100.745 E(VDW )=475.444 E(ELEC)=-23473.810 | | E(HARM)=58.717 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=21.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-20967.362 grad(E)=2.212 E(BOND)=425.216 E(ANGL)=316.625 | | E(DIHE)=1099.706 E(IMPR)=99.958 E(VDW )=475.009 E(ELEC)=-23463.410 | | E(HARM)=56.449 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=21.384 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-21000.970 grad(E)=2.100 E(BOND)=439.166 E(ANGL)=323.126 | | E(DIHE)=1098.417 E(IMPR)=103.150 E(VDW )=477.010 E(ELEC)=-23533.101 | | E(HARM)=68.759 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=20.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-21002.595 grad(E)=2.602 E(BOND)=448.956 E(ANGL)=325.837 | | E(DIHE)=1098.084 E(IMPR)=104.078 E(VDW )=477.716 E(ELEC)=-23552.253 | | E(HARM)=72.438 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=20.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21052.797 grad(E)=2.306 E(BOND)=454.850 E(ANGL)=328.282 | | E(DIHE)=1095.666 E(IMPR)=107.066 E(VDW )=485.474 E(ELEC)=-23637.391 | | E(HARM)=90.517 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=20.155 | | 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= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-21062.624 grad(E)=3.442 E(BOND)=475.620 E(ANGL)=333.802 | | E(DIHE)=1094.079 E(IMPR)=109.437 E(VDW )=491.698 E(ELEC)=-23696.880 | | E(HARM)=104.762 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=19.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21129.029 grad(E)=2.802 E(BOND)=477.223 E(ANGL)=335.842 | | E(DIHE)=1091.208 E(IMPR)=113.898 E(VDW )=508.758 E(ELEC)=-23826.682 | | E(HARM)=143.421 E(CDIH)=7.516 E(NCS )=0.000 E(NOE )=19.787 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21129.789 grad(E)=3.080 E(BOND)=482.419 E(ANGL)=337.107 | | E(DIHE)=1090.895 E(IMPR)=114.509 E(VDW )=511.094 E(ELEC)=-23842.355 | | E(HARM)=148.587 E(CDIH)=8.149 E(NCS )=0.000 E(NOE )=19.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-21184.232 grad(E)=2.766 E(BOND)=471.736 E(ANGL)=335.591 | | E(DIHE)=1088.117 E(IMPR)=115.856 E(VDW )=526.471 E(ELEC)=-23930.878 | | E(HARM)=185.081 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=19.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21184.256 grad(E)=2.823 E(BOND)=472.345 E(ANGL)=335.727 | | E(DIHE)=1088.062 E(IMPR)=115.893 E(VDW )=526.843 E(ELEC)=-23932.812 | | E(HARM)=185.934 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=19.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-21226.865 grad(E)=2.612 E(BOND)=451.787 E(ANGL)=334.790 | | E(DIHE)=1085.572 E(IMPR)=115.473 E(VDW )=544.282 E(ELEC)=-23999.449 | | E(HARM)=219.880 E(CDIH)=1.412 E(NCS )=0.000 E(NOE )=19.389 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-21227.181 grad(E)=2.394 E(BOND)=450.654 E(ANGL)=334.341 | | E(DIHE)=1085.756 E(IMPR)=115.480 E(VDW )=542.805 E(ELEC)=-23994.150 | | E(HARM)=217.045 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=19.379 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21261.271 grad(E)=1.959 E(BOND)=436.705 E(ANGL)=329.542 | | E(DIHE)=1084.465 E(IMPR)=113.811 E(VDW )=553.206 E(ELEC)=-24039.365 | | E(HARM)=239.513 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=19.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-21261.755 grad(E)=2.196 E(BOND)=437.936 E(ANGL)=329.479 | | E(DIHE)=1084.301 E(IMPR)=113.630 E(VDW )=554.686 E(ELEC)=-24045.448 | | E(HARM)=242.671 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=19.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21291.589 grad(E)=2.188 E(BOND)=435.881 E(ANGL)=320.755 | | E(DIHE)=1082.559 E(IMPR)=111.474 E(VDW )=562.126 E(ELEC)=-24090.452 | | E(HARM)=263.930 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=20.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21291.602 grad(E)=2.233 E(BOND)=436.295 E(ANGL)=320.671 | | E(DIHE)=1082.524 E(IMPR)=111.437 E(VDW )=562.293 E(ELEC)=-24091.401 | | E(HARM)=264.397 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=20.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21320.915 grad(E)=2.236 E(BOND)=444.260 E(ANGL)=312.080 | | E(DIHE)=1080.328 E(IMPR)=110.226 E(VDW )=569.320 E(ELEC)=-24147.408 | | E(HARM)=286.697 E(CDIH)=1.955 E(NCS )=0.000 E(NOE )=21.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21320.929 grad(E)=2.189 E(BOND)=443.639 E(ANGL)=312.150 | | E(DIHE)=1080.372 E(IMPR)=110.241 E(VDW )=569.161 E(ELEC)=-24146.225 | | E(HARM)=286.206 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=21.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-21350.942 grad(E)=2.043 E(BOND)=450.669 E(ANGL)=306.759 | | E(DIHE)=1078.794 E(IMPR)=110.442 E(VDW )=577.303 E(ELEC)=-24207.954 | | E(HARM)=306.790 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=23.519 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-21351.081 grad(E)=2.179 E(BOND)=452.610 E(ANGL)=306.707 | | E(DIHE)=1078.690 E(IMPR)=110.491 E(VDW )=577.940 E(ELEC)=-24212.459 | | E(HARM)=308.359 E(CDIH)=2.903 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21372.984 grad(E)=2.506 E(BOND)=463.919 E(ANGL)=300.234 | | E(DIHE)=1077.604 E(IMPR)=111.693 E(VDW )=588.674 E(ELEC)=-24272.734 | | E(HARM)=329.335 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=25.737 | | 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= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-21374.378 grad(E)=2.001 E(BOND)=457.433 E(ANGL)=300.633 | | E(DIHE)=1077.801 E(IMPR)=111.400 E(VDW )=586.460 E(ELEC)=-24260.857 | | E(HARM)=325.057 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=25.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-21397.274 grad(E)=1.719 E(BOND)=460.806 E(ANGL)=298.010 | | E(DIHE)=1076.364 E(IMPR)=112.672 E(VDW )=589.409 E(ELEC)=-24299.811 | | E(HARM)=338.013 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=25.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7249 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7249 atoms have been selected out of 7249 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2913 atoms have been selected out of 7249 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84893 3.47054 -11.67820 velocity [A/ps] : 0.00637 -0.00831 0.01640 ang. mom. [amu A/ps] : -18181.52371 97546.26308 24351.37038 kin. ener. [Kcal/mol] : 0.16397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84893 3.47054 -11.67820 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)=-19572.591 E(kin)=2162.696 temperature=100.089 | | Etotal =-21735.287 grad(E)=1.743 E(BOND)=460.806 E(ANGL)=298.010 | | E(DIHE)=1076.364 E(IMPR)=112.672 E(VDW )=589.409 E(ELEC)=-24299.811 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=25.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778381 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17624.259 E(kin)=1936.830 temperature=89.636 | | Etotal =-19561.088 grad(E)=16.334 E(BOND)=1120.725 E(ANGL)=805.731 | | E(DIHE)=1071.146 E(IMPR)=163.489 E(VDW )=553.177 E(ELEC)=-23982.659 | | E(HARM)=668.635 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=31.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18332.498 E(kin)=1847.130 temperature=85.485 | | Etotal =-20179.628 grad(E)=13.793 E(BOND)=879.766 E(ANGL)=677.087 | | E(DIHE)=1075.581 E(IMPR)=133.209 E(VDW )=607.201 E(ELEC)=-24098.968 | | E(HARM)=509.187 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=32.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=616.159 E(kin)=222.336 temperature=10.290 | | Etotal =490.201 grad(E)=2.292 E(BOND)=115.474 E(ANGL)=110.371 | | E(DIHE)=3.142 E(IMPR)=12.683 E(VDW )=30.940 E(ELEC)=119.605 | | E(HARM)=226.460 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=2.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17881.459 E(kin)=2183.636 temperature=101.058 | | Etotal =-20065.095 grad(E)=15.704 E(BOND)=860.226 E(ANGL)=771.599 | | E(DIHE)=1067.616 E(IMPR)=221.332 E(VDW )=687.707 E(ELEC)=-24344.206 | | E(HARM)=634.545 E(CDIH)=5.082 E(NCS )=0.000 E(NOE )=31.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17719.167 E(kin)=2211.682 temperature=102.356 | | Etotal =-19930.848 grad(E)=15.001 E(BOND)=936.934 E(ANGL)=758.111 | | E(DIHE)=1068.769 E(IMPR)=197.119 E(VDW )=631.885 E(ELEC)=-24246.126 | | E(HARM)=684.603 E(CDIH)=5.801 E(NCS )=0.000 E(NOE )=32.057 | | 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)=87.453 E(kin)=134.384 temperature=6.219 | | Etotal =160.260 grad(E)=1.309 E(BOND)=92.531 E(ANGL)=72.450 | | E(DIHE)=0.988 E(IMPR)=16.348 E(VDW )=40.913 E(ELEC)=142.149 | | E(HARM)=31.060 E(CDIH)=1.290 E(NCS )=0.000 E(NOE )=1.734 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-18025.832 E(kin)=2029.406 temperature=93.920 | | Etotal =-20055.238 grad(E)=14.397 E(BOND)=908.350 E(ANGL)=717.599 | | E(DIHE)=1072.175 E(IMPR)=165.164 E(VDW )=619.543 E(ELEC)=-24172.547 | | E(HARM)=596.895 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=32.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=536.371 E(kin)=258.787 temperature=11.977 | | Etotal =385.309 grad(E)=1.962 E(BOND)=108.467 E(ANGL)=101.767 | | E(DIHE)=4.126 E(IMPR)=35.145 E(VDW )=38.314 E(ELEC)=150.564 | | E(HARM)=183.894 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=2.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17846.008 E(kin)=2223.458 temperature=102.901 | | Etotal =-20069.466 grad(E)=14.123 E(BOND)=875.703 E(ANGL)=665.146 | | E(DIHE)=1079.697 E(IMPR)=181.108 E(VDW )=610.386 E(ELEC)=-24177.888 | | E(HARM)=654.763 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=37.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17883.311 E(kin)=2156.168 temperature=99.787 | | Etotal =-20039.480 grad(E)=14.648 E(BOND)=912.956 E(ANGL)=722.120 | | E(DIHE)=1075.257 E(IMPR)=207.912 E(VDW )=634.871 E(ELEC)=-24246.885 | | E(HARM)=616.059 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=32.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.892 E(kin)=113.757 temperature=5.265 | | Etotal =110.695 grad(E)=1.162 E(BOND)=83.212 E(ANGL)=52.175 | | E(DIHE)=4.157 E(IMPR)=15.976 E(VDW )=21.413 E(ELEC)=43.342 | | E(HARM)=28.745 E(CDIH)=0.958 E(NCS )=0.000 E(NOE )=3.725 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17978.325 E(kin)=2071.660 temperature=95.876 | | Etotal =-20049.985 grad(E)=14.481 E(BOND)=909.885 E(ANGL)=719.106 | | E(DIHE)=1073.202 E(IMPR)=179.413 E(VDW )=624.652 E(ELEC)=-24197.326 | | E(HARM)=603.283 E(CDIH)=5.409 E(NCS )=0.000 E(NOE )=32.391 | | 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 150 steps ----------------------- | E(kin)+E(total)=443.217 E(kin)=229.197 temperature=10.607 | | Etotal =321.115 grad(E)=1.741 E(BOND)=100.778 E(ANGL)=88.410 | | E(DIHE)=4.384 E(IMPR)=36.258 E(VDW )=34.405 E(ELEC)=130.258 | | E(HARM)=151.333 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=2.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17946.739 E(kin)=2109.462 temperature=97.625 | | Etotal =-20056.200 grad(E)=14.847 E(BOND)=957.019 E(ANGL)=715.803 | | E(DIHE)=1082.036 E(IMPR)=157.570 E(VDW )=647.097 E(ELEC)=-24299.674 | | E(HARM)=650.457 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=28.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17901.904 E(kin)=2176.784 temperature=100.741 | | Etotal =-20078.687 grad(E)=14.645 E(BOND)=905.218 E(ANGL)=715.273 | | E(DIHE)=1083.271 E(IMPR)=167.844 E(VDW )=607.987 E(ELEC)=-24233.561 | | E(HARM)=639.160 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=30.957 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.053 E(kin)=80.716 temperature=3.736 | | Etotal =77.711 grad(E)=0.621 E(BOND)=62.797 E(ANGL)=30.928 | | E(DIHE)=1.585 E(IMPR)=6.781 E(VDW )=26.725 E(ELEC)=36.123 | | E(HARM)=10.022 E(CDIH)=1.063 E(NCS )=0.000 E(NOE )=3.216 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17959.220 E(kin)=2097.941 temperature=97.092 | | Etotal =-20057.161 grad(E)=14.522 E(BOND)=908.718 E(ANGL)=718.148 | | E(DIHE)=1075.719 E(IMPR)=176.521 E(VDW )=620.486 E(ELEC)=-24206.385 | | E(HARM)=612.252 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=32.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=385.481 E(kin)=207.604 temperature=9.608 | | Etotal =281.070 grad(E)=1.541 E(BOND)=92.774 E(ANGL)=78.129 | | E(DIHE)=5.835 E(IMPR)=31.978 E(VDW )=33.442 E(ELEC)=115.316 | | E(HARM)=132.071 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=2.960 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84832 3.47260 -11.67661 velocity [A/ps] : -0.02679 -0.01183 -0.01881 ang. mom. [amu A/ps] : 74946.40376 66835.92868 241252.05715 kin. ener. [Kcal/mol] : 0.52474 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: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2913 atoms have been selected out of 7249 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84832 3.47260 -11.67661 velocity [A/ps] : 0.01060 0.00151 -0.00260 ang. mom. [amu A/ps] : 104468.48365 14470.67663 244701.18226 kin. ener. [Kcal/mol] : 0.05261 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84832 3.47260 -11.67661 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)=-16377.500 E(kin)=4329.158 temperature=200.352 | | Etotal =-20706.658 grad(E)=14.543 E(BOND)=957.019 E(ANGL)=715.803 | | E(DIHE)=1082.036 E(IMPR)=157.570 E(VDW )=647.097 E(ELEC)=-24299.674 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=28.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13449.396 E(kin)=4127.355 temperature=191.013 | | Etotal =-17576.751 grad(E)=23.870 E(BOND)=1828.379 E(ANGL)=1334.670 | | E(DIHE)=1093.392 E(IMPR)=200.507 E(VDW )=578.477 E(ELEC)=-23919.379 | | E(HARM)=1252.588 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=44.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14596.140 E(kin)=3844.506 temperature=177.923 | | Etotal =-18440.646 grad(E)=21.726 E(BOND)=1533.448 E(ANGL)=1178.339 | | E(DIHE)=1089.236 E(IMPR)=177.286 E(VDW )=663.944 E(ELEC)=-24144.784 | | E(HARM)=1007.427 E(CDIH)=8.838 E(NCS )=0.000 E(NOE )=45.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=941.179 E(kin)=268.127 temperature=12.409 | | Etotal =778.627 grad(E)=1.813 E(BOND)=155.448 E(ANGL)=146.487 | | E(DIHE)=3.395 E(IMPR)=12.759 E(VDW )=60.144 E(ELEC)=136.703 | | E(HARM)=436.277 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=5.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13603.934 E(kin)=4350.932 temperature=201.360 | | Etotal =-17954.866 grad(E)=23.988 E(BOND)=1610.262 E(ANGL)=1351.721 | | E(DIHE)=1080.139 E(IMPR)=206.762 E(VDW )=740.716 E(ELEC)=-24119.382 | | E(HARM)=1114.988 E(CDIH)=12.053 E(NCS )=0.000 E(NOE )=47.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13507.543 E(kin)=4354.792 temperature=201.539 | | Etotal =-17862.335 grad(E)=23.248 E(BOND)=1676.385 E(ANGL)=1289.932 | | E(DIHE)=1089.991 E(IMPR)=208.330 E(VDW )=661.653 E(ELEC)=-23998.988 | | E(HARM)=1155.705 E(CDIH)=10.163 E(NCS )=0.000 E(NOE )=44.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.405 E(kin)=123.083 temperature=5.696 | | Etotal =129.546 grad(E)=0.822 E(BOND)=89.170 E(ANGL)=69.446 | | E(DIHE)=3.482 E(IMPR)=3.249 E(VDW )=52.311 E(ELEC)=85.087 | | E(HARM)=24.862 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=3.306 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14051.842 E(kin)=4099.649 temperature=189.731 | | Etotal =-18151.491 grad(E)=22.487 E(BOND)=1604.917 E(ANGL)=1234.135 | | E(DIHE)=1089.614 E(IMPR)=192.808 E(VDW )=662.799 E(ELEC)=-24071.886 | | E(HARM)=1081.566 E(CDIH)=9.500 E(NCS )=0.000 E(NOE )=45.057 | | 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 100 steps ----------------------- | E(kin)+E(total)=860.403 E(kin)=329.573 temperature=15.253 | | Etotal =628.596 grad(E)=1.600 E(BOND)=145.483 E(ANGL)=127.490 | | E(DIHE)=3.459 E(IMPR)=18.100 E(VDW )=56.375 E(ELEC)=135.196 | | E(HARM)=317.765 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=4.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13561.964 E(kin)=4341.827 temperature=200.939 | | Etotal =-17903.791 grad(E)=22.997 E(BOND)=1663.226 E(ANGL)=1268.837 | | E(DIHE)=1071.228 E(IMPR)=182.562 E(VDW )=619.465 E(ELEC)=-23896.816 | | E(HARM)=1136.432 E(CDIH)=7.414 E(NCS )=0.000 E(NOE )=43.861 | | 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)=-13621.474 E(kin)=4312.454 temperature=199.579 | | Etotal =-17933.928 grad(E)=23.074 E(BOND)=1650.977 E(ANGL)=1282.637 | | E(DIHE)=1073.374 E(IMPR)=190.404 E(VDW )=688.365 E(ELEC)=-24004.569 | | E(HARM)=1127.819 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=47.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.890 E(kin)=106.178 temperature=4.914 | | Etotal =108.369 grad(E)=0.719 E(BOND)=74.339 E(ANGL)=57.939 | | E(DIHE)=2.334 E(IMPR)=7.148 E(VDW )=39.296 E(ELEC)=56.745 | | E(HARM)=19.847 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=1.405 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13908.386 E(kin)=4170.584 temperature=193.014 | | Etotal =-18078.970 grad(E)=22.682 E(BOND)=1620.270 E(ANGL)=1250.302 | | E(DIHE)=1084.200 E(IMPR)=192.007 E(VDW )=671.321 E(ELEC)=-24049.447 | | E(HARM)=1096.983 E(CDIH)=9.390 E(NCS )=0.000 E(NOE )=46.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=731.414 E(kin)=293.656 temperature=13.590 | | Etotal =527.119 grad(E)=1.399 E(BOND)=128.155 E(ANGL)=111.703 | | E(DIHE)=8.270 E(IMPR)=15.386 E(VDW )=52.714 E(ELEC)=119.439 | | E(HARM)=260.621 E(CDIH)=2.334 E(NCS )=0.000 E(NOE )=4.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13732.040 E(kin)=4442.976 temperature=205.620 | | Etotal =-18175.016 grad(E)=22.187 E(BOND)=1615.686 E(ANGL)=1200.179 | | E(DIHE)=1076.930 E(IMPR)=182.566 E(VDW )=719.628 E(ELEC)=-24102.540 | | E(HARM)=1078.059 E(CDIH)=9.098 E(NCS )=0.000 E(NOE )=45.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13646.572 E(kin)=4352.653 temperature=201.440 | | Etotal =-17999.224 grad(E)=23.022 E(BOND)=1655.656 E(ANGL)=1273.571 | | E(DIHE)=1079.784 E(IMPR)=184.953 E(VDW )=681.858 E(ELEC)=-24048.024 | | E(HARM)=1122.636 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=41.042 | | 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)=43.772 E(kin)=81.491 temperature=3.771 | | Etotal =89.882 grad(E)=0.579 E(BOND)=58.202 E(ANGL)=44.409 | | E(DIHE)=5.721 E(IMPR)=4.805 E(VDW )=35.010 E(ELEC)=70.515 | | E(HARM)=14.631 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=2.083 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13842.932 E(kin)=4216.101 temperature=195.120 | | Etotal =-18059.034 grad(E)=22.767 E(BOND)=1629.116 E(ANGL)=1256.120 | | E(DIHE)=1083.096 E(IMPR)=190.243 E(VDW )=673.955 E(ELEC)=-24049.091 | | E(HARM)=1103.396 E(CDIH)=9.368 E(NCS )=0.000 E(NOE )=44.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=643.861 E(kin)=269.353 temperature=12.466 | | Etotal =460.003 grad(E)=1.254 E(BOND)=115.756 E(ANGL)=99.763 | | E(DIHE)=7.946 E(IMPR)=13.880 E(VDW )=49.105 E(ELEC)=109.283 | | E(HARM)=226.096 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=4.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84814 3.47412 -11.67526 velocity [A/ps] : -0.01474 0.00949 0.01970 ang. mom. [amu A/ps] : -11805.86957 -7097.33404-101544.52024 kin. ener. [Kcal/mol] : 0.30134 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: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2913 atoms have been selected out of 7249 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84814 3.47412 -11.67526 velocity [A/ps] : 0.01047 0.02865 -0.01411 ang. mom. [amu A/ps] :-219428.30787-322070.22783 -61339.87517 kin. ener. [Kcal/mol] : 0.48919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84814 3.47412 -11.67526 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)=-12818.561 E(kin)=6434.514 temperature=297.788 | | Etotal =-19253.075 grad(E)=21.768 E(BOND)=1615.686 E(ANGL)=1200.179 | | E(DIHE)=1076.930 E(IMPR)=182.566 E(VDW )=719.628 E(ELEC)=-24102.540 | | E(HARM)=0.000 E(CDIH)=9.098 E(NCS )=0.000 E(NOE )=45.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9167.145 E(kin)=6199.443 temperature=286.909 | | Etotal =-15366.588 grad(E)=29.967 E(BOND)=2572.268 E(ANGL)=1903.216 | | E(DIHE)=1096.155 E(IMPR)=210.628 E(VDW )=547.829 E(ELEC)=-23516.738 | | E(HARM)=1743.991 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=63.153 | | 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)=-10633.042 E(kin)=5884.938 temperature=272.353 | | Etotal =-16517.981 grad(E)=27.776 E(BOND)=2241.059 E(ANGL)=1695.093 | | E(DIHE)=1085.255 E(IMPR)=194.439 E(VDW )=703.548 E(ELEC)=-23877.207 | | E(HARM)=1371.861 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=55.744 | | 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)=1191.271 E(kin)=314.196 temperature=14.541 | | Etotal =1009.608 grad(E)=1.755 E(BOND)=190.664 E(ANGL)=163.955 | | E(DIHE)=4.048 E(IMPR)=9.974 E(VDW )=94.592 E(ELEC)=212.273 | | E(HARM)=588.016 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=6.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9229.518 E(kin)=6519.458 temperature=301.719 | | Etotal =-15748.976 grad(E)=30.491 E(BOND)=2402.676 E(ANGL)=1975.178 | | E(DIHE)=1078.123 E(IMPR)=221.406 E(VDW )=811.289 E(ELEC)=-23804.324 | | E(HARM)=1498.905 E(CDIH)=13.713 E(NCS )=0.000 E(NOE )=54.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9136.660 E(kin)=6503.733 temperature=300.991 | | Etotal =-15640.392 grad(E)=29.534 E(BOND)=2454.922 E(ANGL)=1865.622 | | E(DIHE)=1087.401 E(IMPR)=214.698 E(VDW )=681.629 E(ELEC)=-23623.927 | | E(HARM)=1611.574 E(CDIH)=14.326 E(NCS )=0.000 E(NOE )=53.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.486 E(kin)=139.525 temperature=6.457 | | Etotal =146.655 grad(E)=0.885 E(BOND)=75.340 E(ANGL)=94.357 | | E(DIHE)=7.317 E(IMPR)=7.123 E(VDW )=99.783 E(ELEC)=113.852 | | E(HARM)=54.102 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=4.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9884.851 E(kin)=6194.335 temperature=286.672 | | Etotal =-16079.186 grad(E)=28.655 E(BOND)=2347.991 E(ANGL)=1780.358 | | E(DIHE)=1086.328 E(IMPR)=204.568 E(VDW )=692.588 E(ELEC)=-23750.567 | | E(HARM)=1491.717 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=54.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1126.890 E(kin)=393.471 temperature=18.210 | | Etotal =844.362 grad(E)=1.645 E(BOND)=180.135 E(ANGL)=158.626 | | E(DIHE)=6.010 E(IMPR)=13.331 E(VDW )=97.838 E(ELEC)=212.247 | | E(HARM)=434.408 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=5.898 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9191.859 E(kin)=6379.844 temperature=295.258 | | Etotal =-15571.703 grad(E)=29.447 E(BOND)=2519.533 E(ANGL)=1852.721 | | E(DIHE)=1089.264 E(IMPR)=205.872 E(VDW )=643.269 E(ELEC)=-23508.922 | | E(HARM)=1563.782 E(CDIH)=9.689 E(NCS )=0.000 E(NOE )=53.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9290.830 E(kin)=6469.327 temperature=299.399 | | Etotal =-15760.157 grad(E)=29.313 E(BOND)=2427.058 E(ANGL)=1834.570 | | E(DIHE)=1079.997 E(IMPR)=209.994 E(VDW )=710.276 E(ELEC)=-23619.192 | | E(HARM)=1519.126 E(CDIH)=14.172 E(NCS )=0.000 E(NOE )=63.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.493 E(kin)=133.333 temperature=6.171 | | Etotal =143.607 grad(E)=0.823 E(BOND)=76.653 E(ANGL)=74.486 | | E(DIHE)=5.440 E(IMPR)=4.125 E(VDW )=51.186 E(ELEC)=86.778 | | E(HARM)=32.535 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=5.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9686.844 E(kin)=6285.999 temperature=290.914 | | Etotal =-15972.843 grad(E)=28.874 E(BOND)=2374.346 E(ANGL)=1798.428 | | E(DIHE)=1084.218 E(IMPR)=206.377 E(VDW )=698.484 E(ELEC)=-23706.775 | | E(HARM)=1500.854 E(CDIH)=13.575 E(NCS )=0.000 E(NOE )=57.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=962.054 E(kin)=354.885 temperature=16.424 | | Etotal =710.486 grad(E)=1.458 E(BOND)=158.051 E(ANGL)=138.843 | | E(DIHE)=6.546 E(IMPR)=11.432 E(VDW )=85.582 E(ELEC)=190.730 | | E(HARM)=355.425 E(CDIH)=3.223 E(NCS )=0.000 E(NOE )=7.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9401.051 E(kin)=6728.974 temperature=311.415 | | Etotal =-16130.025 grad(E)=27.934 E(BOND)=2331.198 E(ANGL)=1701.062 | | E(DIHE)=1088.441 E(IMPR)=194.295 E(VDW )=705.141 E(ELEC)=-23711.454 | | E(HARM)=1498.009 E(CDIH)=16.710 E(NCS )=0.000 E(NOE )=46.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9262.749 E(kin)=6525.530 temperature=302.000 | | Etotal =-15788.278 grad(E)=29.313 E(BOND)=2435.287 E(ANGL)=1833.403 | | E(DIHE)=1086.461 E(IMPR)=204.106 E(VDW )=678.644 E(ELEC)=-23660.365 | | E(HARM)=1563.480 E(CDIH)=14.267 E(NCS )=0.000 E(NOE )=56.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.216 E(kin)=93.965 temperature=4.349 | | Etotal =123.679 grad(E)=0.594 E(BOND)=70.138 E(ANGL)=61.429 | | E(DIHE)=2.764 E(IMPR)=5.329 E(VDW )=21.805 E(ELEC)=79.749 | | E(HARM)=29.072 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=7.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9580.820 E(kin)=6345.882 temperature=293.686 | | Etotal =-15926.702 grad(E)=28.984 E(BOND)=2389.582 E(ANGL)=1807.172 | | E(DIHE)=1084.778 E(IMPR)=205.809 E(VDW )=693.524 E(ELEC)=-23695.173 | | E(HARM)=1516.510 E(CDIH)=13.748 E(NCS )=0.000 E(NOE )=57.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=853.823 E(kin)=327.754 temperature=15.168 | | Etotal =623.542 grad(E)=1.311 E(BOND)=143.741 E(ANGL)=125.023 | | E(DIHE)=5.915 E(IMPR)=10.300 E(VDW )=75.405 E(ELEC)=171.106 | | E(HARM)=309.341 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=7.288 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.85062 3.47284 -11.67849 velocity [A/ps] : -0.02291 0.01311 -0.01429 ang. mom. [amu A/ps] : 540.67004-153669.15705 51022.19958 kin. ener. [Kcal/mol] : 0.39020 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: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2913 atoms have been selected out of 7249 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.85062 3.47284 -11.67849 velocity [A/ps] : -0.03126 -0.02287 0.00342 ang. mom. [amu A/ps] :-221451.78486 58430.80567 -76418.21773 kin. ener. [Kcal/mol] : 0.65476 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.85062 3.47284 -11.67849 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)=-8966.373 E(kin)=8661.662 temperature=400.860 | | Etotal =-17628.035 grad(E)=27.426 E(BOND)=2331.198 E(ANGL)=1701.062 | | E(DIHE)=1088.441 E(IMPR)=194.295 E(VDW )=705.141 E(ELEC)=-23711.454 | | E(HARM)=0.000 E(CDIH)=16.710 E(NCS )=0.000 E(NOE )=46.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4563.472 E(kin)=8513.545 temperature=394.005 | | Etotal =-13077.017 grad(E)=34.719 E(BOND)=3224.834 E(ANGL)=2434.741 | | E(DIHE)=1091.548 E(IMPR)=245.796 E(VDW )=457.553 E(ELEC)=-22904.224 | | E(HARM)=2294.351 E(CDIH)=17.679 E(NCS )=0.000 E(NOE )=60.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6412.165 E(kin)=7923.585 temperature=366.702 | | Etotal =-14335.750 grad(E)=32.801 E(BOND)=2938.978 E(ANGL)=2256.014 | | E(DIHE)=1089.415 E(IMPR)=216.919 E(VDW )=640.727 E(ELEC)=-23358.077 | | E(HARM)=1799.217 E(CDIH)=16.950 E(NCS )=0.000 E(NOE )=64.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1467.064 E(kin)=362.381 temperature=16.771 | | Etotal =1283.392 grad(E)=1.742 E(BOND)=234.607 E(ANGL)=189.330 | | E(DIHE)=2.380 E(IMPR)=17.178 E(VDW )=136.077 E(ELEC)=266.301 | | E(HARM)=778.378 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=8.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4866.885 E(kin)=8547.684 temperature=395.585 | | Etotal =-13414.569 grad(E)=35.154 E(BOND)=3274.048 E(ANGL)=2447.012 | | E(DIHE)=1092.103 E(IMPR)=227.135 E(VDW )=838.872 E(ELEC)=-23455.072 | | E(HARM)=2076.742 E(CDIH)=14.639 E(NCS )=0.000 E(NOE )=69.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4682.274 E(kin)=8695.790 temperature=402.439 | | Etotal =-13378.064 grad(E)=34.589 E(BOND)=3214.374 E(ANGL)=2428.588 | | E(DIHE)=1093.604 E(IMPR)=240.470 E(VDW )=623.746 E(ELEC)=-23149.994 | | E(HARM)=2084.887 E(CDIH)=18.891 E(NCS )=0.000 E(NOE )=67.370 | | 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)=106.151 E(kin)=100.358 temperature=4.645 | | Etotal =151.034 grad(E)=0.597 E(BOND)=64.121 E(ANGL)=76.909 | | E(DIHE)=2.047 E(IMPR)=9.127 E(VDW )=120.982 E(ELEC)=156.990 | | E(HARM)=57.580 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=3.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5547.220 E(kin)=8309.688 temperature=384.570 | | Etotal =-13856.907 grad(E)=33.695 E(BOND)=3076.676 E(ANGL)=2342.301 | | E(DIHE)=1091.510 E(IMPR)=228.695 E(VDW )=632.237 E(ELEC)=-23254.036 | | E(HARM)=1942.052 E(CDIH)=17.921 E(NCS )=0.000 E(NOE )=65.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1352.740 E(kin)=468.798 temperature=21.696 | | Etotal =1031.622 grad(E)=1.580 E(BOND)=220.311 E(ANGL)=168.303 | | E(DIHE)=3.052 E(IMPR)=18.107 E(VDW )=129.031 E(ELEC)=242.086 | | E(HARM)=570.084 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=6.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4830.031 E(kin)=8670.284 temperature=401.259 | | Etotal =-13500.315 grad(E)=34.276 E(BOND)=3178.219 E(ANGL)=2372.089 | | E(DIHE)=1103.639 E(IMPR)=224.380 E(VDW )=640.039 E(ELEC)=-23138.892 | | E(HARM)=2025.102 E(CDIH)=16.510 E(NCS )=0.000 E(NOE )=78.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4881.595 E(kin)=8638.160 temperature=399.772 | | Etotal =-13519.755 grad(E)=34.340 E(BOND)=3193.783 E(ANGL)=2391.330 | | E(DIHE)=1094.138 E(IMPR)=222.642 E(VDW )=757.504 E(ELEC)=-23277.383 | | E(HARM)=2011.541 E(CDIH)=19.076 E(NCS )=0.000 E(NOE )=67.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.236 E(kin)=83.961 temperature=3.886 | | Etotal =88.292 grad(E)=0.481 E(BOND)=80.605 E(ANGL)=68.371 | | E(DIHE)=7.387 E(IMPR)=5.667 E(VDW )=80.389 E(ELEC)=115.249 | | E(HARM)=25.297 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=8.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5325.345 E(kin)=8419.178 temperature=389.637 | | Etotal =-13744.523 grad(E)=33.910 E(BOND)=3115.712 E(ANGL)=2358.644 | | E(DIHE)=1092.386 E(IMPR)=226.677 E(VDW )=673.993 E(ELEC)=-23261.818 | | E(HARM)=1965.215 E(CDIH)=18.306 E(NCS )=0.000 E(NOE )=66.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1148.305 E(kin)=415.741 temperature=19.240 | | Etotal =858.694 grad(E)=1.354 E(BOND)=193.833 E(ANGL)=144.832 | | E(DIHE)=5.093 E(IMPR)=15.408 E(VDW )=129.385 E(ELEC)=208.852 | | E(HARM)=466.851 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=7.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 779490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4910.679 E(kin)=8914.085 temperature=412.542 | | Etotal =-13824.764 grad(E)=33.337 E(BOND)=3007.160 E(ANGL)=2304.373 | | E(DIHE)=1100.539 E(IMPR)=229.804 E(VDW )=660.710 E(ELEC)=-23131.884 | | E(HARM)=1915.599 E(CDIH)=15.997 E(NCS )=0.000 E(NOE )=72.938 | | 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)=-4823.473 E(kin)=8661.403 temperature=400.848 | | Etotal =-13484.876 grad(E)=34.372 E(BOND)=3182.893 E(ANGL)=2389.411 | | E(DIHE)=1106.488 E(IMPR)=225.450 E(VDW )=650.438 E(ELEC)=-23158.828 | | E(HARM)=2027.636 E(CDIH)=17.305 E(NCS )=0.000 E(NOE )=74.331 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.945 E(kin)=97.704 temperature=4.522 | | Etotal =111.998 grad(E)=0.517 E(BOND)=72.630 E(ANGL)=60.394 | | E(DIHE)=4.758 E(IMPR)=5.638 E(VDW )=20.296 E(ELEC)=41.382 | | E(HARM)=51.399 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=8.835 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5199.877 E(kin)=8479.734 temperature=392.440 | | Etotal =-13679.611 grad(E)=34.026 E(BOND)=3132.507 E(ANGL)=2366.336 | | E(DIHE)=1095.911 E(IMPR)=226.370 E(VDW )=668.104 E(ELEC)=-23236.071 | | E(HARM)=1980.820 E(CDIH)=18.056 E(NCS )=0.000 E(NOE )=68.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1018.116 E(kin)=378.177 temperature=17.502 | | Etotal =754.184 grad(E)=1.217 E(BOND)=174.194 E(ANGL)=129.698 | | E(DIHE)=7.899 E(IMPR)=13.649 E(VDW )=112.971 E(ELEC)=187.433 | | E(HARM)=406.022 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=8.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84823 3.47620 -11.67447 velocity [A/ps] : -0.00010 0.07803 0.02439 ang. mom. [amu A/ps] :-208067.79801 24051.17240 92365.43153 kin. ener. [Kcal/mol] : 2.89489 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: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2913 atoms have been selected out of 7249 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84823 3.47620 -11.67447 velocity [A/ps] : -0.01762 0.01862 -0.01351 ang. mom. [amu A/ps] : 443497.38875 145792.35621 -68851.68364 kin. ener. [Kcal/mol] : 0.36381 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84823 3.47620 -11.67447 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)=-4885.557 E(kin)=10854.807 temperature=502.358 | | Etotal =-15740.364 grad(E)=32.810 E(BOND)=3007.160 E(ANGL)=2304.373 | | E(DIHE)=1100.539 E(IMPR)=229.804 E(VDW )=660.710 E(ELEC)=-23131.884 | | E(HARM)=0.000 E(CDIH)=15.997 E(NCS )=0.000 E(NOE )=72.938 | | 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 780324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780934 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-1.378 E(kin)=10594.651 temperature=490.318 | | Etotal =-10596.029 grad(E)=39.050 E(BOND)=4036.472 E(ANGL)=2916.528 | | E(DIHE)=1103.376 E(IMPR)=268.440 E(VDW )=424.912 E(ELEC)=-22319.654 | | E(HARM)=2869.962 E(CDIH)=24.381 E(NCS )=0.000 E(NOE )=79.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2190.824 E(kin)=9998.757 temperature=462.740 | | Etotal =-12189.581 grad(E)=36.905 E(BOND)=3642.256 E(ANGL)=2760.121 | | E(DIHE)=1103.614 E(IMPR)=244.406 E(VDW )=595.206 E(ELEC)=-22809.552 | | E(HARM)=2170.634 E(CDIH)=21.061 E(NCS )=0.000 E(NOE )=82.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1644.885 E(kin)=359.062 temperature=16.617 | | Etotal =1507.720 grad(E)=1.608 E(BOND)=267.084 E(ANGL)=169.081 | | E(DIHE)=6.015 E(IMPR)=19.135 E(VDW )=115.770 E(ELEC)=284.773 | | E(HARM)=969.018 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=4.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781776 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-366.358 E(kin)=10773.096 temperature=498.576 | | Etotal =-11139.453 grad(E)=38.781 E(BOND)=4001.559 E(ANGL)=3063.796 | | E(DIHE)=1105.285 E(IMPR)=264.570 E(VDW )=742.089 E(ELEC)=-22856.239 | | E(HARM)=2426.599 E(CDIH)=21.475 E(NCS )=0.000 E(NOE )=91.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-107.847 E(kin)=10870.645 temperature=503.091 | | Etotal =-10978.492 grad(E)=38.702 E(BOND)=3965.288 E(ANGL)=2993.636 | | E(DIHE)=1104.345 E(IMPR)=266.626 E(VDW )=587.588 E(ELEC)=-22528.107 | | E(HARM)=2528.474 E(CDIH)=21.330 E(NCS )=0.000 E(NOE )=82.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.214 E(kin)=98.595 temperature=4.563 | | Etotal =198.030 grad(E)=0.416 E(BOND)=96.611 E(ANGL)=79.198 | | E(DIHE)=3.479 E(IMPR)=6.038 E(VDW )=107.815 E(ELEC)=141.334 | | E(HARM)=116.979 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=4.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1149.336 E(kin)=10434.701 temperature=482.915 | | Etotal =-11584.037 grad(E)=37.803 E(BOND)=3803.772 E(ANGL)=2876.879 | | E(DIHE)=1103.980 E(IMPR)=255.516 E(VDW )=591.397 E(ELEC)=-22668.829 | | E(HARM)=2349.554 E(CDIH)=21.195 E(NCS )=0.000 E(NOE )=82.500 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1565.060 E(kin)=509.284 temperature=23.570 | | Etotal =1234.059 grad(E)=1.479 E(BOND)=257.723 E(ANGL)=176.246 | | E(DIHE)=4.927 E(IMPR)=18.021 E(VDW )=111.928 E(ELEC)=265.213 | | E(HARM)=712.988 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=4.447 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 781773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-439.861 E(kin)=10768.088 temperature=498.344 | | Etotal =-11207.949 grad(E)=38.232 E(BOND)=3899.800 E(ANGL)=2952.342 | | E(DIHE)=1102.221 E(IMPR)=260.339 E(VDW )=604.852 E(ELEC)=-22504.301 | | E(HARM)=2380.717 E(CDIH)=24.936 E(NCS )=0.000 E(NOE )=71.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-410.653 E(kin)=10813.445 temperature=500.444 | | Etotal =-11224.098 grad(E)=38.362 E(BOND)=3903.483 E(ANGL)=2963.735 | | E(DIHE)=1102.084 E(IMPR)=257.967 E(VDW )=684.976 E(ELEC)=-22648.320 | | E(HARM)=2404.229 E(CDIH)=22.122 E(NCS )=0.000 E(NOE )=85.627 | | 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)=31.410 E(kin)=82.021 temperature=3.796 | | Etotal =85.456 grad(E)=0.439 E(BOND)=94.268 E(ANGL)=70.069 | | E(DIHE)=6.779 E(IMPR)=8.595 E(VDW )=44.901 E(ELEC)=70.771 | | E(HARM)=39.514 E(CDIH)=5.191 E(NCS )=0.000 E(NOE )=7.419 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-903.108 E(kin)=10560.949 temperature=488.758 | | Etotal =-11464.057 grad(E)=37.989 E(BOND)=3837.009 E(ANGL)=2905.831 | | E(DIHE)=1103.348 E(IMPR)=256.333 E(VDW )=622.590 E(ELEC)=-22661.993 | | E(HARM)=2367.779 E(CDIH)=21.504 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1324.585 E(kin)=455.009 temperature=21.058 | | Etotal =1022.982 grad(E)=1.261 E(BOND)=222.379 E(ANGL)=154.988 | | E(DIHE)=5.684 E(IMPR)=15.571 E(VDW )=104.737 E(ELEC)=220.579 | | E(HARM)=583.169 E(CDIH)=5.166 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 780135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-405.897 E(kin)=11116.876 temperature=514.486 | | Etotal =-11522.773 grad(E)=37.483 E(BOND)=3674.346 E(ANGL)=2944.513 | | E(DIHE)=1107.608 E(IMPR)=254.595 E(VDW )=630.009 E(ELEC)=-22612.789 | | E(HARM)=2360.509 E(CDIH)=31.507 E(NCS )=0.000 E(NOE )=86.930 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-397.719 E(kin)=10806.608 temperature=500.127 | | Etotal =-11204.326 grad(E)=38.335 E(BOND)=3895.654 E(ANGL)=2976.220 | | E(DIHE)=1106.709 E(IMPR)=264.770 E(VDW )=579.479 E(ELEC)=-22582.280 | | E(HARM)=2452.552 E(CDIH)=23.159 E(NCS )=0.000 E(NOE )=79.410 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.182 E(kin)=117.629 temperature=5.444 | | Etotal =118.668 grad(E)=0.557 E(BOND)=114.386 E(ANGL)=77.289 | | E(DIHE)=7.105 E(IMPR)=4.790 E(VDW )=43.144 E(ELEC)=93.746 | | E(HARM)=32.625 E(CDIH)=4.929 E(NCS )=0.000 E(NOE )=4.666 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-776.761 E(kin)=10622.364 temperature=491.600 | | Etotal =-11399.124 grad(E)=38.076 E(BOND)=3851.670 E(ANGL)=2923.428 | | E(DIHE)=1104.188 E(IMPR)=258.442 E(VDW )=611.812 E(ELEC)=-22642.065 | | E(HARM)=2388.972 E(CDIH)=21.918 E(NCS )=0.000 E(NOE )=82.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1167.916 E(kin)=412.370 temperature=19.084 | | Etotal =895.008 grad(E)=1.137 E(BOND)=202.497 E(ANGL)=142.963 | | E(DIHE)=6.242 E(IMPR)=14.175 E(VDW )=95.086 E(ELEC)=199.699 | | E(HARM)=506.634 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=5.824 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : -0.03529 -0.01423 0.04364 ang. mom. [amu A/ps] : 307332.94742 79951.70358 -51039.43476 kin. ener. [Kcal/mol] : 1.45210 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: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7249 SELRPN: 0 atoms have been selected out of 7249 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.00490 -0.00217 0.01978 ang. mom. [amu A/ps] : 60942.96756-121457.73736 191619.43024 kin. ener. [Kcal/mol] : 0.18180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 20773 exclusions, 7575 interactions(1-4) and 13198 GB exclusions NBONDS: found 780376 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)=-878.030 E(kin)=10790.035 temperature=499.360 | | Etotal =-11668.065 grad(E)=37.044 E(BOND)=3674.346 E(ANGL)=2944.513 | | E(DIHE)=3322.825 E(IMPR)=254.595 E(VDW )=630.009 E(ELEC)=-22612.789 | | E(HARM)=0.000 E(CDIH)=31.507 E(NCS )=0.000 E(NOE )=86.930 | | 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 780488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-373.116 E(kin)=10893.743 temperature=504.160 | | Etotal =-11266.860 grad(E)=37.145 E(BOND)=3584.993 E(ANGL)=3231.827 | | E(DIHE)=2921.868 E(IMPR)=293.411 E(VDW )=422.342 E(ELEC)=-21857.106 | | E(HARM)=0.000 E(CDIH)=29.342 E(NCS )=0.000 E(NOE )=106.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-509.814 E(kin)=10743.891 temperature=497.225 | | Etotal =-11253.705 grad(E)=37.213 E(BOND)=3698.852 E(ANGL)=3156.682 | | E(DIHE)=3061.715 E(IMPR)=273.165 E(VDW )=600.086 E(ELEC)=-22167.767 | | E(HARM)=0.000 E(CDIH)=27.716 E(NCS )=0.000 E(NOE )=95.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=234.695 E(kin)=138.049 temperature=6.389 | | Etotal =231.230 grad(E)=0.272 E(BOND)=117.274 E(ANGL)=88.728 | | E(DIHE)=103.951 E(IMPR)=10.254 E(VDW )=101.595 E(ELEC)=265.716 | | E(HARM)=0.000 E(CDIH)=5.186 E(NCS )=0.000 E(NOE )=10.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-622.942 E(kin)=10767.725 temperature=498.328 | | Etotal =-11390.666 grad(E)=37.632 E(BOND)=3625.113 E(ANGL)=3274.057 | | E(DIHE)=2879.861 E(IMPR)=318.350 E(VDW )=292.425 E(ELEC)=-21939.195 | | E(HARM)=0.000 E(CDIH)=28.810 E(NCS )=0.000 E(NOE )=129.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-545.468 E(kin)=10834.401 temperature=501.413 | | Etotal =-11379.869 grad(E)=37.159 E(BOND)=3670.372 E(ANGL)=3248.120 | | E(DIHE)=2877.731 E(IMPR)=316.904 E(VDW )=306.905 E(ELEC)=-21945.873 | | E(HARM)=0.000 E(CDIH)=29.747 E(NCS )=0.000 E(NOE )=116.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.739 E(kin)=88.569 temperature=4.099 | | Etotal =96.420 grad(E)=0.228 E(BOND)=100.412 E(ANGL)=62.421 | | E(DIHE)=22.448 E(IMPR)=12.205 E(VDW )=48.745 E(ELEC)=83.610 | | E(HARM)=0.000 E(CDIH)=6.018 E(NCS )=0.000 E(NOE )=9.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-527.641 E(kin)=10789.146 temperature=499.319 | | Etotal =-11316.787 grad(E)=37.186 E(BOND)=3684.612 E(ANGL)=3202.401 | | E(DIHE)=2969.723 E(IMPR)=295.034 E(VDW )=453.495 E(ELEC)=-22056.820 | | E(HARM)=0.000 E(CDIH)=28.732 E(NCS )=0.000 E(NOE )=106.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.864 E(kin)=124.495 temperature=5.762 | | Etotal =188.046 grad(E)=0.252 E(BOND)=110.094 E(ANGL)=89.302 | | E(DIHE)=118.817 E(IMPR)=24.603 E(VDW )=166.846 E(ELEC)=226.068 | | E(HARM)=0.000 E(CDIH)=5.708 E(NCS )=0.000 E(NOE )=14.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 786822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 791329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-943.991 E(kin)=10903.073 temperature=504.592 | | Etotal =-11847.064 grad(E)=36.951 E(BOND)=3555.970 E(ANGL)=3329.408 | | E(DIHE)=2859.479 E(IMPR)=335.215 E(VDW )=344.434 E(ELEC)=-22406.573 | | E(HARM)=0.000 E(CDIH)=27.633 E(NCS )=0.000 E(NOE )=107.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-763.504 E(kin)=10846.271 temperature=501.963 | | Etotal =-11609.775 grad(E)=36.983 E(BOND)=3648.305 E(ANGL)=3271.832 | | E(DIHE)=2876.055 E(IMPR)=329.590 E(VDW )=326.854 E(ELEC)=-22201.644 | | E(HARM)=0.000 E(CDIH)=29.495 E(NCS )=0.000 E(NOE )=109.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.738 E(kin)=84.486 temperature=3.910 | | Etotal =147.139 grad(E)=0.360 E(BOND)=91.926 E(ANGL)=55.090 | | E(DIHE)=11.266 E(IMPR)=8.827 E(VDW )=30.665 E(ELEC)=115.351 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=7.148 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-606.262 E(kin)=10808.188 temperature=500.200 | | Etotal =-11414.450 grad(E)=37.118 E(BOND)=3672.510 E(ANGL)=3225.545 | | E(DIHE)=2938.500 E(IMPR)=306.553 E(VDW )=411.282 E(ELEC)=-22105.095 | | E(HARM)=0.000 E(CDIH)=28.986 E(NCS )=0.000 E(NOE )=107.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.925 E(kin)=115.919 temperature=5.365 | | Etotal =223.309 grad(E)=0.308 E(BOND)=105.783 E(ANGL)=86.020 | | E(DIHE)=106.788 E(IMPR)=26.361 E(VDW )=149.786 E(ELEC)=207.768 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=12.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 794537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1275.054 E(kin)=10850.876 temperature=502.176 | | Etotal =-12125.930 grad(E)=36.299 E(BOND)=3591.665 E(ANGL)=3211.391 | | E(DIHE)=2834.005 E(IMPR)=321.940 E(VDW )=509.673 E(ELEC)=-22749.666 | | E(HARM)=0.000 E(CDIH)=25.112 E(NCS )=0.000 E(NOE )=129.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1170.842 E(kin)=10841.811 temperature=501.756 | | Etotal =-12012.653 grad(E)=36.584 E(BOND)=3595.314 E(ANGL)=3228.009 | | E(DIHE)=2840.386 E(IMPR)=330.405 E(VDW )=427.999 E(ELEC)=-22581.489 | | E(HARM)=0.000 E(CDIH)=31.492 E(NCS )=0.000 E(NOE )=115.231 | | 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)=108.257 E(kin)=78.433 temperature=3.630 | | Etotal =114.474 grad(E)=0.249 E(BOND)=89.576 E(ANGL)=43.424 | | E(DIHE)=8.824 E(IMPR)=10.175 E(VDW )=53.801 E(ELEC)=96.046 | | E(HARM)=0.000 E(CDIH)=5.573 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)=-747.407 E(kin)=10816.594 temperature=500.589 | | Etotal =-11564.000 grad(E)=36.985 E(BOND)=3653.211 E(ANGL)=3226.161 | | E(DIHE)=2913.971 E(IMPR)=312.516 E(VDW )=415.461 E(ELEC)=-22224.193 | | E(HARM)=0.000 E(CDIH)=29.613 E(NCS )=0.000 E(NOE )=109.260 | | 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)=300.536 E(kin)=108.756 temperature=5.033 | | Etotal =328.287 grad(E)=0.374 E(BOND)=107.312 E(ANGL)=77.602 | | E(DIHE)=101.868 E(IMPR)=25.568 E(VDW )=132.676 E(ELEC)=277.912 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=12.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 803135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 805178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1448.216 E(kin)=10830.526 temperature=501.234 | | Etotal =-12278.741 grad(E)=36.275 E(BOND)=3542.183 E(ANGL)=3181.798 | | E(DIHE)=2814.173 E(IMPR)=307.296 E(VDW )=562.971 E(ELEC)=-22838.830 | | E(HARM)=0.000 E(CDIH)=34.750 E(NCS )=0.000 E(NOE )=116.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1389.959 E(kin)=10826.105 temperature=501.029 | | Etotal =-12216.064 grad(E)=36.349 E(BOND)=3559.626 E(ANGL)=3209.075 | | E(DIHE)=2830.564 E(IMPR)=316.090 E(VDW )=534.928 E(ELEC)=-22812.582 | | E(HARM)=0.000 E(CDIH)=28.451 E(NCS )=0.000 E(NOE )=117.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.774 E(kin)=54.786 temperature=2.535 | | Etotal =66.968 grad(E)=0.182 E(BOND)=73.433 E(ANGL)=37.436 | | E(DIHE)=9.899 E(IMPR)=14.632 E(VDW )=48.873 E(ELEC)=59.955 | | E(HARM)=0.000 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=10.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-875.917 E(kin)=10818.496 temperature=500.677 | | Etotal =-11694.413 grad(E)=36.858 E(BOND)=3634.494 E(ANGL)=3222.744 | | E(DIHE)=2897.290 E(IMPR)=313.231 E(VDW )=439.354 E(ELEC)=-22341.871 | | E(HARM)=0.000 E(CDIH)=29.380 E(NCS )=0.000 E(NOE )=110.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=372.716 E(kin)=100.384 temperature=4.646 | | Etotal =393.884 grad(E)=0.428 E(BOND)=108.132 E(ANGL)=71.727 | | E(DIHE)=97.131 E(IMPR)=23.829 E(VDW )=129.783 E(ELEC)=343.364 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=12.347 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 811669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819946 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1699.223 E(kin)=10772.818 temperature=498.563 | | Etotal =-12472.041 grad(E)=35.994 E(BOND)=3603.527 E(ANGL)=3258.543 | | E(DIHE)=2782.030 E(IMPR)=295.073 E(VDW )=419.817 E(ELEC)=-22989.628 | | E(HARM)=0.000 E(CDIH)=26.533 E(NCS )=0.000 E(NOE )=132.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1532.090 E(kin)=10832.646 temperature=501.332 | | Etotal =-12364.736 grad(E)=36.170 E(BOND)=3517.513 E(ANGL)=3265.804 | | E(DIHE)=2797.067 E(IMPR)=305.304 E(VDW )=456.032 E(ELEC)=-22851.308 | | E(HARM)=0.000 E(CDIH)=30.945 E(NCS )=0.000 E(NOE )=113.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.715 E(kin)=69.936 temperature=3.237 | | Etotal =99.920 grad(E)=0.197 E(BOND)=83.348 E(ANGL)=64.429 | | E(DIHE)=16.912 E(IMPR)=7.922 E(VDW )=36.360 E(ELEC)=78.340 | | E(HARM)=0.000 E(CDIH)=6.928 E(NCS )=0.000 E(NOE )=12.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-985.279 E(kin)=10820.854 temperature=500.786 | | Etotal =-11806.134 grad(E)=36.743 E(BOND)=3614.997 E(ANGL)=3229.920 | | E(DIHE)=2880.586 E(IMPR)=311.910 E(VDW )=442.134 E(ELEC)=-22426.777 | | E(HARM)=0.000 E(CDIH)=29.641 E(NCS )=0.000 E(NOE )=111.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=419.761 E(kin)=96.127 temperature=4.449 | | Etotal =439.726 grad(E)=0.474 E(BOND)=113.147 E(ANGL)=72.365 | | E(DIHE)=96.461 E(IMPR)=22.190 E(VDW )=119.563 E(ELEC)=367.855 | | E(HARM)=0.000 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=12.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1760.885 E(kin)=10854.647 temperature=502.350 | | Etotal =-12615.532 grad(E)=35.938 E(BOND)=3560.985 E(ANGL)=3220.348 | | E(DIHE)=2757.468 E(IMPR)=314.578 E(VDW )=466.468 E(ELEC)=-23075.385 | | E(HARM)=0.000 E(CDIH)=34.310 E(NCS )=0.000 E(NOE )=105.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1754.633 E(kin)=10812.983 temperature=500.422 | | Etotal =-12567.616 grad(E)=36.048 E(BOND)=3505.280 E(ANGL)=3214.242 | | E(DIHE)=2799.556 E(IMPR)=302.733 E(VDW )=526.648 E(ELEC)=-23066.711 | | E(HARM)=0.000 E(CDIH)=32.504 E(NCS )=0.000 E(NOE )=118.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.991 E(kin)=59.156 temperature=2.738 | | Etotal =63.588 grad(E)=0.219 E(BOND)=74.704 E(ANGL)=57.105 | | E(DIHE)=14.908 E(IMPR)=4.926 E(VDW )=52.834 E(ELEC)=79.434 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=7.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1095.187 E(kin)=10819.730 temperature=500.734 | | Etotal =-11914.917 grad(E)=36.644 E(BOND)=3599.323 E(ANGL)=3227.681 | | E(DIHE)=2869.011 E(IMPR)=310.599 E(VDW )=454.208 E(ELEC)=-22518.196 | | E(HARM)=0.000 E(CDIH)=30.050 E(NCS )=0.000 E(NOE )=112.409 | | 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 350 steps ----------------------- | E(kin)+E(total)=472.983 E(kin)=91.804 temperature=4.249 | | Etotal =487.151 grad(E)=0.509 E(BOND)=115.085 E(ANGL)=70.601 | | E(DIHE)=93.868 E(IMPR)=20.876 E(VDW )=116.304 E(ELEC)=408.696 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=12.047 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 834145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 839043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 841295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 843691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1981.213 E(kin)=10848.776 temperature=502.079 | | Etotal =-12829.989 grad(E)=35.586 E(BOND)=3492.446 E(ANGL)=3234.722 | | E(DIHE)=2734.838 E(IMPR)=324.867 E(VDW )=475.555 E(ELEC)=-23205.009 | | E(HARM)=0.000 E(CDIH)=34.197 E(NCS )=0.000 E(NOE )=78.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1921.297 E(kin)=10829.301 temperature=501.177 | | Etotal =-12750.598 grad(E)=35.899 E(BOND)=3469.338 E(ANGL)=3189.511 | | E(DIHE)=2739.354 E(IMPR)=310.781 E(VDW )=477.188 E(ELEC)=-23071.598 | | E(HARM)=0.000 E(CDIH)=22.500 E(NCS )=0.000 E(NOE )=112.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.737 E(kin)=66.704 temperature=3.087 | | Etotal =73.903 grad(E)=0.215 E(BOND)=64.242 E(ANGL)=58.089 | | E(DIHE)=12.370 E(IMPR)=7.710 E(VDW )=20.507 E(ELEC)=46.727 | | E(HARM)=0.000 E(CDIH)=5.373 E(NCS )=0.000 E(NOE )=16.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1198.451 E(kin)=10820.926 temperature=500.790 | | Etotal =-12019.377 grad(E)=36.551 E(BOND)=3583.075 E(ANGL)=3222.909 | | E(DIHE)=2852.804 E(IMPR)=310.621 E(VDW )=457.080 E(ELEC)=-22587.371 | | E(HARM)=0.000 E(CDIH)=29.106 E(NCS )=0.000 E(NOE )=112.399 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=520.528 E(kin)=89.110 temperature=4.124 | | Etotal =533.590 grad(E)=0.541 E(BOND)=118.122 E(ANGL)=70.303 | | E(DIHE)=97.814 E(IMPR)=19.717 E(VDW )=109.298 E(ELEC)=424.173 | | E(HARM)=0.000 E(CDIH)=6.276 E(NCS )=0.000 E(NOE )=12.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 846069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 850748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 853162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2134.099 E(kin)=10839.977 temperature=501.671 | | Etotal =-12974.076 grad(E)=35.374 E(BOND)=3377.903 E(ANGL)=3199.300 | | E(DIHE)=2763.113 E(IMPR)=320.191 E(VDW )=469.300 E(ELEC)=-23232.253 | | E(HARM)=0.000 E(CDIH)=31.270 E(NCS )=0.000 E(NOE )=97.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2128.273 E(kin)=10822.781 temperature=500.876 | | Etotal =-12951.054 grad(E)=35.728 E(BOND)=3439.445 E(ANGL)=3219.775 | | E(DIHE)=2747.044 E(IMPR)=331.671 E(VDW )=452.621 E(ELEC)=-23273.713 | | E(HARM)=0.000 E(CDIH)=32.500 E(NCS )=0.000 E(NOE )=99.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.901 E(kin)=63.284 temperature=2.929 | | Etotal =64.814 grad(E)=0.231 E(BOND)=61.003 E(ANGL)=44.658 | | E(DIHE)=11.640 E(IMPR)=6.223 E(VDW )=23.458 E(ELEC)=42.758 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=12.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1301.764 E(kin)=10821.132 temperature=500.799 | | Etotal =-12122.897 grad(E)=36.459 E(BOND)=3567.116 E(ANGL)=3222.561 | | E(DIHE)=2841.052 E(IMPR)=312.960 E(VDW )=456.585 E(ELEC)=-22663.632 | | E(HARM)=0.000 E(CDIH)=29.483 E(NCS )=0.000 E(NOE )=110.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=571.553 E(kin)=86.624 temperature=4.009 | | Etotal =582.477 grad(E)=0.577 E(BOND)=121.875 E(ANGL)=67.941 | | E(DIHE)=98.103 E(IMPR)=19.840 E(VDW )=103.353 E(ELEC)=454.598 | | E(HARM)=0.000 E(CDIH)=6.363 E(NCS )=0.000 E(NOE )=13.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 855780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 858273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 860615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 863148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 865485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2207.836 E(kin)=10766.718 temperature=498.281 | | Etotal =-12974.554 grad(E)=35.760 E(BOND)=3463.232 E(ANGL)=3238.188 | | E(DIHE)=2747.064 E(IMPR)=314.131 E(VDW )=300.273 E(ELEC)=-23173.843 | | E(HARM)=0.000 E(CDIH)=26.999 E(NCS )=0.000 E(NOE )=109.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2076.017 E(kin)=10812.783 temperature=500.413 | | Etotal =-12888.800 grad(E)=35.748 E(BOND)=3447.956 E(ANGL)=3180.717 | | E(DIHE)=2757.729 E(IMPR)=307.451 E(VDW )=412.548 E(ELEC)=-23133.350 | | E(HARM)=0.000 E(CDIH)=30.748 E(NCS )=0.000 E(NOE )=107.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.506 E(kin)=64.615 temperature=2.990 | | Etotal =88.983 grad(E)=0.239 E(BOND)=54.867 E(ANGL)=37.472 | | E(DIHE)=11.076 E(IMPR)=11.907 E(VDW )=59.317 E(ELEC)=44.307 | | E(HARM)=0.000 E(CDIH)=5.922 E(NCS )=0.000 E(NOE )=9.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1379.190 E(kin)=10820.297 temperature=500.761 | | Etotal =-12199.487 grad(E)=36.388 E(BOND)=3555.200 E(ANGL)=3218.377 | | E(DIHE)=2832.720 E(IMPR)=312.409 E(VDW )=452.181 E(ELEC)=-22710.603 | | E(HARM)=0.000 E(CDIH)=29.610 E(NCS )=0.000 E(NOE )=110.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=590.122 E(kin)=84.718 temperature=3.921 | | Etotal =599.115 grad(E)=0.592 E(BOND)=122.259 E(ANGL)=66.726 | | E(DIHE)=96.431 E(IMPR)=19.266 E(VDW )=100.698 E(ELEC)=453.924 | | E(HARM)=0.000 E(CDIH)=6.332 E(NCS )=0.000 E(NOE )=12.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 867382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 869712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 871920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 874036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2300.738 E(kin)=10787.677 temperature=499.251 | | Etotal =-13088.415 grad(E)=35.870 E(BOND)=3464.511 E(ANGL)=3157.419 | | E(DIHE)=2734.331 E(IMPR)=302.799 E(VDW )=267.529 E(ELEC)=-23153.087 | | E(HARM)=0.000 E(CDIH)=27.274 E(NCS )=0.000 E(NOE )=110.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2231.942 E(kin)=10817.373 temperature=500.625 | | Etotal =-13049.315 grad(E)=35.701 E(BOND)=3437.587 E(ANGL)=3177.962 | | E(DIHE)=2723.068 E(IMPR)=312.453 E(VDW )=347.271 E(ELEC)=-23193.485 | | E(HARM)=0.000 E(CDIH)=26.650 E(NCS )=0.000 E(NOE )=119.179 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.298 E(kin)=46.358 temperature=2.145 | | Etotal =68.913 grad(E)=0.239 E(BOND)=56.171 E(ANGL)=54.399 | | E(DIHE)=9.384 E(IMPR)=12.716 E(VDW )=35.885 E(ELEC)=64.855 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=6.007 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1456.713 E(kin)=10820.032 temperature=500.748 | | Etotal =-12276.744 grad(E)=36.326 E(BOND)=3544.508 E(ANGL)=3214.703 | | E(DIHE)=2822.752 E(IMPR)=312.413 E(VDW )=442.644 E(ELEC)=-22754.502 | | E(HARM)=0.000 E(CDIH)=29.341 E(NCS )=0.000 E(NOE )=111.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=613.904 E(kin)=81.980 temperature=3.794 | | Etotal =621.632 grad(E)=0.603 E(BOND)=122.549 E(ANGL)=66.720 | | E(DIHE)=97.238 E(IMPR)=18.765 E(VDW )=101.217 E(ELEC)=454.938 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=12.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 878776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 881300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2448.348 E(kin)=10813.782 temperature=500.459 | | Etotal =-13262.130 grad(E)=35.603 E(BOND)=3410.522 E(ANGL)=3203.622 | | E(DIHE)=2700.931 E(IMPR)=312.043 E(VDW )=536.814 E(ELEC)=-23551.974 | | E(HARM)=0.000 E(CDIH)=27.644 E(NCS )=0.000 E(NOE )=98.268 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2385.493 E(kin)=10821.765 temperature=500.829 | | Etotal =-13207.258 grad(E)=35.585 E(BOND)=3420.573 E(ANGL)=3171.668 | | E(DIHE)=2706.766 E(IMPR)=308.399 E(VDW )=429.007 E(ELEC)=-23379.292 | | E(HARM)=0.000 E(CDIH)=29.244 E(NCS )=0.000 E(NOE )=106.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.777 E(kin)=44.156 temperature=2.044 | | Etotal =60.207 grad(E)=0.239 E(BOND)=58.052 E(ANGL)=33.543 | | E(DIHE)=18.248 E(IMPR)=14.826 E(VDW )=93.485 E(ELEC)=150.845 | | E(HARM)=0.000 E(CDIH)=5.884 E(NCS )=0.000 E(NOE )=4.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1534.111 E(kin)=10820.176 temperature=500.755 | | Etotal =-12354.287 grad(E)=36.264 E(BOND)=3534.180 E(ANGL)=3211.116 | | E(DIHE)=2813.086 E(IMPR)=312.079 E(VDW )=441.507 E(ELEC)=-22806.568 | | E(HARM)=0.000 E(CDIH)=29.333 E(NCS )=0.000 E(NOE )=110.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=641.504 E(kin)=79.519 temperature=3.680 | | Etotal =648.589 grad(E)=0.616 E(BOND)=123.373 E(ANGL)=65.695 | | E(DIHE)=98.604 E(IMPR)=18.503 E(VDW )=100.666 E(ELEC)=470.570 | | E(HARM)=0.000 E(CDIH)=6.242 E(NCS )=0.000 E(NOE )=12.339 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 888285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 890439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2563.760 E(kin)=10799.212 temperature=499.785 | | Etotal =-13362.972 grad(E)=35.509 E(BOND)=3367.911 E(ANGL)=3188.979 | | E(DIHE)=2729.473 E(IMPR)=323.093 E(VDW )=527.926 E(ELEC)=-23648.518 | | E(HARM)=0.000 E(CDIH)=46.819 E(NCS )=0.000 E(NOE )=101.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.835 E(kin)=10817.770 temperature=500.644 | | Etotal =-13386.606 grad(E)=35.445 E(BOND)=3397.100 E(ANGL)=3123.968 | | E(DIHE)=2713.870 E(IMPR)=319.567 E(VDW )=508.620 E(ELEC)=-23578.803 | | E(HARM)=0.000 E(CDIH)=29.606 E(NCS )=0.000 E(NOE )=99.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.440 E(kin)=54.282 temperature=2.512 | | Etotal =75.381 grad(E)=0.212 E(BOND)=58.555 E(ANGL)=51.467 | | E(DIHE)=19.161 E(IMPR)=3.923 E(VDW )=14.607 E(ELEC)=53.040 | | E(HARM)=0.000 E(CDIH)=6.309 E(NCS )=0.000 E(NOE )=9.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1613.705 E(kin)=10819.991 temperature=500.747 | | Etotal =-12433.696 grad(E)=36.201 E(BOND)=3523.636 E(ANGL)=3204.413 | | E(DIHE)=2805.454 E(IMPR)=312.655 E(VDW )=446.670 E(ELEC)=-22865.970 | | E(HARM)=0.000 E(CDIH)=29.354 E(NCS )=0.000 E(NOE )=110.094 | | 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 650 steps ----------------------- | E(kin)+E(total)=675.482 E(kin)=77.872 temperature=3.604 | | Etotal =681.480 grad(E)=0.634 E(BOND)=125.093 E(ANGL)=68.753 | | E(DIHE)=98.499 E(IMPR)=17.921 E(VDW )=98.439 E(ELEC)=496.954 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=12.516 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 898356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 902113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2643.599 E(kin)=10788.420 temperature=499.285 | | Etotal =-13432.018 grad(E)=35.427 E(BOND)=3419.395 E(ANGL)=3144.086 | | E(DIHE)=2729.639 E(IMPR)=308.851 E(VDW )=447.942 E(ELEC)=-23614.341 | | E(HARM)=0.000 E(CDIH)=39.929 E(NCS )=0.000 E(NOE )=92.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2631.016 E(kin)=10811.785 temperature=500.367 | | Etotal =-13442.801 grad(E)=35.437 E(BOND)=3403.318 E(ANGL)=3124.182 | | E(DIHE)=2729.654 E(IMPR)=302.031 E(VDW )=476.549 E(ELEC)=-23611.006 | | E(HARM)=0.000 E(CDIH)=30.371 E(NCS )=0.000 E(NOE )=102.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.031 E(kin)=60.066 temperature=2.780 | | Etotal =60.565 grad(E)=0.283 E(BOND)=64.063 E(ANGL)=40.376 | | E(DIHE)=8.643 E(IMPR)=6.639 E(VDW )=19.901 E(ELEC)=43.801 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=11.445 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1686.370 E(kin)=10819.405 temperature=500.719 | | Etotal =-12505.775 grad(E)=36.146 E(BOND)=3515.041 E(ANGL)=3198.682 | | E(DIHE)=2800.040 E(IMPR)=311.896 E(VDW )=448.804 E(ELEC)=-22919.187 | | E(HARM)=0.000 E(CDIH)=29.426 E(NCS )=0.000 E(NOE )=109.523 | | 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 700 steps ----------------------- | E(kin)+E(total)=701.703 E(kin)=76.766 temperature=3.553 | | Etotal =706.431 grad(E)=0.646 E(BOND)=125.633 E(ANGL)=70.233 | | E(DIHE)=96.930 E(IMPR)=17.575 E(VDW )=95.319 E(ELEC)=516.020 | | E(HARM)=0.000 E(CDIH)=6.225 E(NCS )=0.000 E(NOE )=12.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 907438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2691.095 E(kin)=10794.041 temperature=499.546 | | Etotal =-13485.136 grad(E)=35.354 E(BOND)=3347.791 E(ANGL)=3248.019 | | E(DIHE)=2694.117 E(IMPR)=315.375 E(VDW )=394.499 E(ELEC)=-23598.285 | | E(HARM)=0.000 E(CDIH)=32.765 E(NCS )=0.000 E(NOE )=80.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2677.202 E(kin)=10811.604 temperature=500.358 | | Etotal =-13488.806 grad(E)=35.399 E(BOND)=3400.704 E(ANGL)=3147.557 | | E(DIHE)=2725.889 E(IMPR)=317.293 E(VDW )=376.019 E(ELEC)=-23585.854 | | E(HARM)=0.000 E(CDIH)=31.125 E(NCS )=0.000 E(NOE )=98.461 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.787 E(kin)=55.271 temperature=2.558 | | Etotal =67.695 grad(E)=0.278 E(BOND)=56.277 E(ANGL)=46.321 | | E(DIHE)=13.607 E(IMPR)=7.175 E(VDW )=38.622 E(ELEC)=32.438 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1752.426 E(kin)=10818.885 temperature=500.695 | | Etotal =-12571.310 grad(E)=36.097 E(BOND)=3507.419 E(ANGL)=3195.274 | | E(DIHE)=2795.097 E(IMPR)=312.256 E(VDW )=443.952 E(ELEC)=-22963.632 | | E(HARM)=0.000 E(CDIH)=29.540 E(NCS )=0.000 E(NOE )=108.785 | | 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 750 steps ----------------------- | E(kin)+E(total)=721.652 E(kin)=75.549 temperature=3.496 | | Etotal =725.403 grad(E)=0.655 E(BOND)=125.523 E(ANGL)=70.068 | | E(DIHE)=95.518 E(IMPR)=17.133 E(VDW )=94.388 E(ELEC)=525.594 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=12.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 914826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2833.022 E(kin)=10834.061 temperature=501.398 | | Etotal =-13667.083 grad(E)=35.414 E(BOND)=3291.548 E(ANGL)=3159.713 | | E(DIHE)=2716.040 E(IMPR)=331.056 E(VDW )=372.415 E(ELEC)=-23684.598 | | E(HARM)=0.000 E(CDIH)=25.424 E(NCS )=0.000 E(NOE )=121.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2691.959 E(kin)=10823.425 temperature=500.905 | | Etotal =-13515.384 grad(E)=35.411 E(BOND)=3395.203 E(ANGL)=3173.453 | | E(DIHE)=2712.447 E(IMPR)=312.669 E(VDW )=388.526 E(ELEC)=-23632.587 | | E(HARM)=0.000 E(CDIH)=31.925 E(NCS )=0.000 E(NOE )=102.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.449 E(kin)=71.308 temperature=3.300 | | Etotal =109.398 grad(E)=0.151 E(BOND)=52.483 E(ANGL)=41.788 | | E(DIHE)=11.143 E(IMPR)=6.672 E(VDW )=41.354 E(ELEC)=67.220 | | E(HARM)=0.000 E(CDIH)=7.797 E(NCS )=0.000 E(NOE )=10.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1811.146 E(kin)=10819.169 temperature=500.708 | | Etotal =-12630.315 grad(E)=36.054 E(BOND)=3500.405 E(ANGL)=3193.910 | | E(DIHE)=2789.931 E(IMPR)=312.281 E(VDW )=440.488 E(ELEC)=-23005.441 | | E(HARM)=0.000 E(CDIH)=29.689 E(NCS )=0.000 E(NOE )=108.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=735.046 E(kin)=75.299 temperature=3.485 | | Etotal =739.116 grad(E)=0.657 E(BOND)=125.225 E(ANGL)=68.845 | | E(DIHE)=94.665 E(IMPR)=16.672 E(VDW )=92.947 E(ELEC)=534.310 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=12.616 | | 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 921301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2793.074 E(kin)=10844.166 temperature=501.865 | | Etotal =-13637.241 grad(E)=35.222 E(BOND)=3333.231 E(ANGL)=3180.774 | | E(DIHE)=2687.794 E(IMPR)=311.380 E(VDW )=240.352 E(ELEC)=-23559.744 | | E(HARM)=0.000 E(CDIH)=28.195 E(NCS )=0.000 E(NOE )=140.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2802.265 E(kin)=10798.433 temperature=499.749 | | Etotal =-13600.699 grad(E)=35.333 E(BOND)=3389.269 E(ANGL)=3158.524 | | E(DIHE)=2703.159 E(IMPR)=324.882 E(VDW )=317.396 E(ELEC)=-23637.106 | | E(HARM)=0.000 E(CDIH)=27.825 E(NCS )=0.000 E(NOE )=115.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.586 E(kin)=55.221 temperature=2.556 | | Etotal =57.096 grad(E)=0.155 E(BOND)=50.873 E(ANGL)=34.726 | | E(DIHE)=9.224 E(IMPR)=9.955 E(VDW )=37.092 E(ELEC)=51.003 | | E(HARM)=0.000 E(CDIH)=5.137 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1869.448 E(kin)=10817.949 temperature=500.652 | | Etotal =-12687.396 grad(E)=36.011 E(BOND)=3493.868 E(ANGL)=3191.828 | | E(DIHE)=2784.827 E(IMPR)=313.023 E(VDW )=433.247 E(ELEC)=-23042.598 | | E(HARM)=0.000 E(CDIH)=29.579 E(NCS )=0.000 E(NOE )=108.830 | | 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 850 steps ----------------------- | E(kin)+E(total)=750.307 E(kin)=74.428 temperature=3.445 | | Etotal =752.650 grad(E)=0.660 E(BOND)=124.880 E(ANGL)=67.832 | | E(DIHE)=94.107 E(IMPR)=16.620 E(VDW )=95.135 E(ELEC)=539.385 | | E(HARM)=0.000 E(CDIH)=6.374 E(NCS )=0.000 E(NOE )=12.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 928017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2847.655 E(kin)=10923.473 temperature=505.536 | | Etotal =-13771.128 grad(E)=35.017 E(BOND)=3248.635 E(ANGL)=3139.726 | | E(DIHE)=2667.736 E(IMPR)=314.675 E(VDW )=168.421 E(ELEC)=-23448.782 | | E(HARM)=0.000 E(CDIH)=39.657 E(NCS )=0.000 E(NOE )=98.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2815.241 E(kin)=10811.668 temperature=500.361 | | Etotal =-13626.909 grad(E)=35.325 E(BOND)=3371.725 E(ANGL)=3182.050 | | E(DIHE)=2680.527 E(IMPR)=324.826 E(VDW )=206.122 E(ELEC)=-23531.974 | | E(HARM)=0.000 E(CDIH)=28.508 E(NCS )=0.000 E(NOE )=111.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.673 E(kin)=46.932 temperature=2.172 | | Etotal =50.122 grad(E)=0.228 E(BOND)=57.995 E(ANGL)=29.395 | | E(DIHE)=9.541 E(IMPR)=12.068 E(VDW )=26.465 E(ELEC)=49.534 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=10.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1921.992 E(kin)=10817.600 temperature=500.636 | | Etotal =-12739.592 grad(E)=35.973 E(BOND)=3487.082 E(ANGL)=3191.285 | | E(DIHE)=2779.032 E(IMPR)=313.678 E(VDW )=420.629 E(ELEC)=-23069.786 | | E(HARM)=0.000 E(CDIH)=29.520 E(NCS )=0.000 E(NOE )=108.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=760.677 E(kin)=73.186 temperature=3.387 | | Etotal =762.538 grad(E)=0.663 E(BOND)=125.292 E(ANGL)=66.322 | | E(DIHE)=94.551 E(IMPR)=16.622 E(VDW )=106.271 E(ELEC)=536.168 | | E(HARM)=0.000 E(CDIH)=6.348 E(NCS )=0.000 E(NOE )=12.516 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 933449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2766.766 E(kin)=10724.665 temperature=496.335 | | Etotal =-13491.431 grad(E)=35.817 E(BOND)=3425.831 E(ANGL)=3162.277 | | E(DIHE)=2686.912 E(IMPR)=306.546 E(VDW )=238.063 E(ELEC)=-23449.055 | | E(HARM)=0.000 E(CDIH)=26.084 E(NCS )=0.000 E(NOE )=111.911 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2806.085 E(kin)=10791.712 temperature=499.438 | | Etotal =-13597.797 grad(E)=35.415 E(BOND)=3388.385 E(ANGL)=3171.973 | | E(DIHE)=2681.698 E(IMPR)=308.050 E(VDW )=254.297 E(ELEC)=-23537.849 | | E(HARM)=0.000 E(CDIH)=29.929 E(NCS )=0.000 E(NOE )=105.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.718 E(kin)=56.035 temperature=2.593 | | Etotal =67.466 grad(E)=0.199 E(BOND)=58.986 E(ANGL)=41.881 | | E(DIHE)=8.840 E(IMPR)=7.202 E(VDW )=33.635 E(ELEC)=51.945 | | E(HARM)=0.000 E(CDIH)=7.167 E(NCS )=0.000 E(NOE )=10.546 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1968.523 E(kin)=10816.237 temperature=500.573 | | Etotal =-12784.760 grad(E)=35.944 E(BOND)=3481.888 E(ANGL)=3190.269 | | E(DIHE)=2773.909 E(IMPR)=313.382 E(VDW )=411.875 E(ELEC)=-23094.420 | | E(HARM)=0.000 E(CDIH)=29.541 E(NCS )=0.000 E(NOE )=108.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=766.331 E(kin)=72.615 temperature=3.361 | | Etotal =766.697 grad(E)=0.659 E(BOND)=124.663 E(ANGL)=65.406 | | E(DIHE)=94.583 E(IMPR)=16.311 E(VDW )=110.173 E(ELEC)=532.364 | | E(HARM)=0.000 E(CDIH)=6.394 E(NCS )=0.000 E(NOE )=12.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2930.568 E(kin)=10794.172 temperature=499.552 | | Etotal =-13724.740 grad(E)=35.206 E(BOND)=3356.437 E(ANGL)=3053.085 | | E(DIHE)=2693.365 E(IMPR)=314.534 E(VDW )=257.168 E(ELEC)=-23526.223 | | E(HARM)=0.000 E(CDIH)=31.636 E(NCS )=0.000 E(NOE )=95.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2852.054 E(kin)=10823.564 temperature=500.912 | | Etotal =-13675.618 grad(E)=35.399 E(BOND)=3382.505 E(ANGL)=3151.413 | | E(DIHE)=2686.339 E(IMPR)=295.400 E(VDW )=191.669 E(ELEC)=-23510.954 | | E(HARM)=0.000 E(CDIH)=24.931 E(NCS )=0.000 E(NOE )=103.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.565 E(kin)=51.914 temperature=2.403 | | Etotal =73.482 grad(E)=0.274 E(BOND)=52.143 E(ANGL)=48.253 | | E(DIHE)=6.815 E(IMPR)=6.982 E(VDW )=31.958 E(ELEC)=54.704 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=5.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2012.699 E(kin)=10816.604 temperature=500.590 | | Etotal =-12829.303 grad(E)=35.917 E(BOND)=3476.919 E(ANGL)=3188.326 | | E(DIHE)=2769.531 E(IMPR)=312.483 E(VDW )=400.864 E(ELEC)=-23115.247 | | E(HARM)=0.000 E(CDIH)=29.311 E(NCS )=0.000 E(NOE )=108.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=771.453 E(kin)=71.740 temperature=3.320 | | Etotal =772.269 grad(E)=0.656 E(BOND)=123.971 E(ANGL)=65.209 | | E(DIHE)=94.155 E(IMPR)=16.449 E(VDW )=117.837 E(ELEC)=526.907 | | E(HARM)=0.000 E(CDIH)=6.465 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 940261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2808.915 E(kin)=10950.342 temperature=506.779 | | Etotal =-13759.258 grad(E)=34.793 E(BOND)=3357.768 E(ANGL)=3125.125 | | E(DIHE)=2667.157 E(IMPR)=297.419 E(VDW )=147.405 E(ELEC)=-23494.327 | | E(HARM)=0.000 E(CDIH)=15.795 E(NCS )=0.000 E(NOE )=124.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2903.973 E(kin)=10792.118 temperature=499.457 | | Etotal =-13696.091 grad(E)=35.358 E(BOND)=3386.031 E(ANGL)=3120.635 | | E(DIHE)=2687.604 E(IMPR)=308.322 E(VDW )=227.272 E(ELEC)=-23555.352 | | E(HARM)=0.000 E(CDIH)=26.713 E(NCS )=0.000 E(NOE )=102.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.671 E(kin)=54.930 temperature=2.542 | | Etotal =79.072 grad(E)=0.270 E(BOND)=53.265 E(ANGL)=64.409 | | E(DIHE)=10.502 E(IMPR)=6.296 E(VDW )=38.585 E(ELEC)=67.884 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=10.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2055.141 E(kin)=10815.438 temperature=500.536 | | Etotal =-12870.579 grad(E)=35.890 E(BOND)=3472.591 E(ANGL)=3185.102 | | E(DIHE)=2765.630 E(IMPR)=312.285 E(VDW )=392.598 E(ELEC)=-23136.205 | | E(HARM)=0.000 E(CDIH)=29.187 E(NCS )=0.000 E(NOE )=108.233 | | 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 1050 steps ----------------------- | E(kin)+E(total)=776.500 E(kin)=71.221 temperature=3.296 | | Etotal =776.126 grad(E)=0.654 E(BOND)=123.072 E(ANGL)=66.746 | | E(DIHE)=93.556 E(IMPR)=16.135 E(VDW )=121.086 E(ELEC)=522.891 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=12.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 941868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2862.907 E(kin)=10822.961 temperature=500.884 | | Etotal =-13685.867 grad(E)=35.296 E(BOND)=3398.198 E(ANGL)=3140.253 | | E(DIHE)=2658.163 E(IMPR)=302.747 E(VDW )=229.565 E(ELEC)=-23548.738 | | E(HARM)=0.000 E(CDIH)=32.788 E(NCS )=0.000 E(NOE )=101.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2844.147 E(kin)=10808.558 temperature=500.217 | | Etotal =-13652.705 grad(E)=35.390 E(BOND)=3396.144 E(ANGL)=3160.627 | | E(DIHE)=2661.175 E(IMPR)=304.429 E(VDW )=211.572 E(ELEC)=-23527.940 | | E(HARM)=0.000 E(CDIH)=30.268 E(NCS )=0.000 E(NOE )=111.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.401 E(kin)=78.009 temperature=3.610 | | Etotal =82.933 grad(E)=0.375 E(BOND)=50.562 E(ANGL)=57.170 | | E(DIHE)=8.935 E(IMPR)=12.909 E(VDW )=32.159 E(ELEC)=41.328 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=10.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2091.005 E(kin)=10815.125 temperature=500.521 | | Etotal =-12906.130 grad(E)=35.867 E(BOND)=3469.116 E(ANGL)=3183.990 | | E(DIHE)=2760.882 E(IMPR)=311.928 E(VDW )=384.370 E(ELEC)=-23154.011 | | E(HARM)=0.000 E(CDIH)=29.236 E(NCS )=0.000 E(NOE )=108.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=776.286 E(kin)=71.558 temperature=3.312 | | Etotal =775.787 grad(E)=0.652 E(BOND)=121.770 E(ANGL)=66.537 | | E(DIHE)=93.978 E(IMPR)=16.086 E(VDW )=124.355 E(ELEC)=517.419 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=12.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2973.787 E(kin)=10719.492 temperature=496.095 | | Etotal =-13693.279 grad(E)=35.572 E(BOND)=3447.005 E(ANGL)=3118.245 | | E(DIHE)=2686.176 E(IMPR)=293.641 E(VDW )=220.035 E(ELEC)=-23579.720 | | E(HARM)=0.000 E(CDIH)=23.194 E(NCS )=0.000 E(NOE )=98.145 | | 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)=-2879.396 E(kin)=10815.457 temperature=500.537 | | Etotal =-13694.852 grad(E)=35.502 E(BOND)=3415.882 E(ANGL)=3179.515 | | E(DIHE)=2671.901 E(IMPR)=299.951 E(VDW )=258.134 E(ELEC)=-23647.840 | | E(HARM)=0.000 E(CDIH)=31.441 E(NCS )=0.000 E(NOE )=96.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.300 E(kin)=78.016 temperature=3.611 | | Etotal =110.148 grad(E)=0.342 E(BOND)=59.251 E(ANGL)=57.152 | | E(DIHE)=13.823 E(IMPR)=2.726 E(VDW )=79.109 E(ELEC)=75.267 | | E(HARM)=0.000 E(CDIH)=5.352 E(NCS )=0.000 E(NOE )=3.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2125.283 E(kin)=10815.139 temperature=500.522 | | Etotal =-12940.422 grad(E)=35.851 E(BOND)=3466.801 E(ANGL)=3183.795 | | E(DIHE)=2757.013 E(IMPR)=311.407 E(VDW )=378.881 E(ELEC)=-23175.482 | | E(HARM)=0.000 E(CDIH)=29.332 E(NCS )=0.000 E(NOE )=107.830 | | 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 1150 steps ----------------------- | E(kin)+E(total)=776.236 E(kin)=71.851 temperature=3.325 | | Etotal =775.936 grad(E)=0.646 E(BOND)=120.224 E(ANGL)=66.163 | | E(DIHE)=93.731 E(IMPR)=15.931 E(VDW )=125.406 E(ELEC)=516.208 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=12.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2963.724 E(kin)=10765.026 temperature=498.203 | | Etotal =-13728.750 grad(E)=35.476 E(BOND)=3447.440 E(ANGL)=3123.844 | | E(DIHE)=2654.368 E(IMPR)=290.003 E(VDW )=163.390 E(ELEC)=-23552.799 | | E(HARM)=0.000 E(CDIH)=40.236 E(NCS )=0.000 E(NOE )=104.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2927.419 E(kin)=10804.403 temperature=500.025 | | Etotal =-13731.822 grad(E)=35.513 E(BOND)=3397.498 E(ANGL)=3121.453 | | E(DIHE)=2667.462 E(IMPR)=300.989 E(VDW )=239.589 E(ELEC)=-23593.121 | | E(HARM)=0.000 E(CDIH)=31.142 E(NCS )=0.000 E(NOE )=103.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.488 E(kin)=69.150 temperature=3.200 | | Etotal =77.018 grad(E)=0.279 E(BOND)=49.000 E(ANGL)=40.782 | | E(DIHE)=12.283 E(IMPR)=6.368 E(VDW )=39.658 E(ELEC)=36.420 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=9.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2158.705 E(kin)=10814.692 temperature=500.501 | | Etotal =-12973.397 grad(E)=35.837 E(BOND)=3463.914 E(ANGL)=3181.198 | | E(DIHE)=2753.282 E(IMPR)=310.973 E(VDW )=373.077 E(ELEC)=-23192.883 | | E(HARM)=0.000 E(CDIH)=29.407 E(NCS )=0.000 E(NOE )=107.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=776.662 E(kin)=71.773 temperature=3.322 | | Etotal =776.045 grad(E)=0.639 E(BOND)=118.926 E(ANGL)=66.480 | | E(DIHE)=93.520 E(IMPR)=15.788 E(VDW )=126.142 E(ELEC)=512.238 | | E(HARM)=0.000 E(CDIH)=6.568 E(NCS )=0.000 E(NOE )=12.106 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 945776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2893.763 E(kin)=10818.232 temperature=500.665 | | Etotal =-13711.996 grad(E)=35.686 E(BOND)=3478.691 E(ANGL)=3075.516 | | E(DIHE)=2678.111 E(IMPR)=297.418 E(VDW )=146.683 E(ELEC)=-23494.111 | | E(HARM)=0.000 E(CDIH)=24.903 E(NCS )=0.000 E(NOE )=80.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2930.955 E(kin)=10797.615 temperature=499.711 | | Etotal =-13728.569 grad(E)=35.551 E(BOND)=3403.975 E(ANGL)=3142.852 | | E(DIHE)=2659.563 E(IMPR)=282.827 E(VDW )=184.477 E(ELEC)=-23535.333 | | E(HARM)=0.000 E(CDIH)=28.806 E(NCS )=0.000 E(NOE )=104.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.662 E(kin)=37.300 temperature=1.726 | | Etotal =39.837 grad(E)=0.154 E(BOND)=43.774 E(ANGL)=40.099 | | E(DIHE)=10.531 E(IMPR)=6.091 E(VDW )=42.594 E(ELEC)=62.143 | | E(HARM)=0.000 E(CDIH)=6.615 E(NCS )=0.000 E(NOE )=14.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2189.595 E(kin)=10814.009 temperature=500.470 | | Etotal =-13003.604 grad(E)=35.826 E(BOND)=3461.516 E(ANGL)=3179.664 | | E(DIHE)=2749.533 E(IMPR)=309.847 E(VDW )=365.533 E(ELEC)=-23206.581 | | E(HARM)=0.000 E(CDIH)=29.383 E(NCS )=0.000 E(NOE )=107.500 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=775.881 E(kin)=70.796 temperature=3.276 | | Etotal =774.673 grad(E)=0.629 E(BOND)=117.440 E(ANGL)=66.057 | | E(DIHE)=93.476 E(IMPR)=16.468 E(VDW )=129.282 E(ELEC)=506.508 | | E(HARM)=0.000 E(CDIH)=6.571 E(NCS )=0.000 E(NOE )=12.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2961.568 E(kin)=10869.283 temperature=503.028 | | Etotal =-13830.851 grad(E)=35.220 E(BOND)=3386.255 E(ANGL)=3153.376 | | E(DIHE)=2650.466 E(IMPR)=320.377 E(VDW )=192.928 E(ELEC)=-23699.091 | | E(HARM)=0.000 E(CDIH)=26.272 E(NCS )=0.000 E(NOE )=138.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2887.058 E(kin)=10811.640 temperature=500.360 | | Etotal =-13698.698 grad(E)=35.519 E(BOND)=3398.919 E(ANGL)=3143.974 | | E(DIHE)=2670.897 E(IMPR)=299.159 E(VDW )=183.507 E(ELEC)=-23536.142 | | E(HARM)=0.000 E(CDIH)=33.065 E(NCS )=0.000 E(NOE )=107.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.780 E(kin)=40.296 temperature=1.865 | | Etotal =55.114 grad(E)=0.126 E(BOND)=34.313 E(ANGL)=49.208 | | E(DIHE)=12.054 E(IMPR)=8.684 E(VDW )=22.871 E(ELEC)=88.481 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=15.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2216.421 E(kin)=10813.918 temperature=500.465 | | Etotal =-13030.338 grad(E)=35.814 E(BOND)=3459.108 E(ANGL)=3178.291 | | E(DIHE)=2746.508 E(IMPR)=309.436 E(VDW )=358.532 E(ELEC)=-23219.257 | | E(HARM)=0.000 E(CDIH)=29.525 E(NCS )=0.000 E(NOE )=107.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=772.571 E(kin)=69.871 temperature=3.234 | | Etotal =771.377 grad(E)=0.620 E(BOND)=115.983 E(ANGL)=65.848 | | E(DIHE)=92.930 E(IMPR)=16.367 E(VDW )=131.592 E(ELEC)=500.999 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=12.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 947316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-3028.522 E(kin)=10783.558 temperature=499.060 | | Etotal =-13812.080 grad(E)=35.627 E(BOND)=3399.431 E(ANGL)=3154.387 | | E(DIHE)=2646.887 E(IMPR)=293.353 E(VDW )=177.435 E(ELEC)=-23618.254 | | E(HARM)=0.000 E(CDIH)=25.613 E(NCS )=0.000 E(NOE )=109.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2991.717 E(kin)=10811.750 temperature=500.365 | | Etotal =-13803.467 grad(E)=35.445 E(BOND)=3394.311 E(ANGL)=3142.895 | | E(DIHE)=2645.972 E(IMPR)=296.178 E(VDW )=148.853 E(ELEC)=-23581.953 | | E(HARM)=0.000 E(CDIH)=31.058 E(NCS )=0.000 E(NOE )=119.219 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.672 E(kin)=48.195 temperature=2.230 | | Etotal =55.997 grad(E)=0.284 E(BOND)=47.881 E(ANGL)=36.653 | | E(DIHE)=7.082 E(IMPR)=7.156 E(VDW )=26.021 E(ELEC)=57.696 | | E(HARM)=0.000 E(CDIH)=6.646 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 1350 steps ----------------------------- | E(kin)+E(total)=-2245.135 E(kin)=10813.838 temperature=500.462 | | Etotal =-13058.973 grad(E)=35.800 E(BOND)=3456.709 E(ANGL)=3176.980 | | E(DIHE)=2742.785 E(IMPR)=308.945 E(VDW )=350.766 E(ELEC)=-23232.690 | | E(HARM)=0.000 E(CDIH)=29.582 E(NCS )=0.000 E(NOE )=107.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=772.155 E(kin)=69.191 temperature=3.202 | | Etotal =770.985 grad(E)=0.615 E(BOND)=114.841 E(ANGL)=65.344 | | E(DIHE)=93.158 E(IMPR)=16.313 E(VDW )=135.160 E(ELEC)=496.507 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=12.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2870.126 E(kin)=10908.507 temperature=504.843 | | Etotal =-13778.632 grad(E)=35.760 E(BOND)=3426.129 E(ANGL)=3141.616 | | E(DIHE)=2645.371 E(IMPR)=283.781 E(VDW )=145.646 E(ELEC)=-23562.423 | | E(HARM)=0.000 E(CDIH)=24.551 E(NCS )=0.000 E(NOE )=116.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2980.181 E(kin)=10787.425 temperature=499.239 | | Etotal =-13767.606 grad(E)=35.532 E(BOND)=3406.519 E(ANGL)=3164.481 | | E(DIHE)=2656.699 E(IMPR)=301.093 E(VDW )=171.224 E(ELEC)=-23607.709 | | E(HARM)=0.000 E(CDIH)=29.423 E(NCS )=0.000 E(NOE )=110.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.910 E(kin)=65.014 temperature=3.009 | | Etotal =106.617 grad(E)=0.257 E(BOND)=52.668 E(ANGL)=34.647 | | E(DIHE)=17.443 E(IMPR)=5.890 E(VDW )=16.331 E(ELEC)=60.419 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=9.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2271.387 E(kin)=10812.894 temperature=500.418 | | Etotal =-13084.281 grad(E)=35.791 E(BOND)=3454.916 E(ANGL)=3176.534 | | E(DIHE)=2739.710 E(IMPR)=308.665 E(VDW )=344.354 E(ELEC)=-23246.083 | | E(HARM)=0.000 E(CDIH)=29.576 E(NCS )=0.000 E(NOE )=108.047 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=770.584 E(kin)=69.220 temperature=3.203 | | Etotal =768.693 grad(E)=0.608 E(BOND)=113.592 E(ANGL)=64.541 | | E(DIHE)=92.923 E(IMPR)=16.124 E(VDW )=136.877 E(ELEC)=492.634 | | E(HARM)=0.000 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=12.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3127.204 E(kin)=10757.814 temperature=497.869 | | Etotal =-13885.017 grad(E)=35.506 E(BOND)=3408.325 E(ANGL)=3176.201 | | E(DIHE)=2610.672 E(IMPR)=283.323 E(VDW )=269.553 E(ELEC)=-23764.520 | | E(HARM)=0.000 E(CDIH)=29.264 E(NCS )=0.000 E(NOE )=102.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3027.012 E(kin)=10831.805 temperature=501.293 | | Etotal =-13858.817 grad(E)=35.472 E(BOND)=3407.982 E(ANGL)=3143.180 | | E(DIHE)=2634.690 E(IMPR)=283.656 E(VDW )=253.605 E(ELEC)=-23721.803 | | E(HARM)=0.000 E(CDIH)=29.016 E(NCS )=0.000 E(NOE )=110.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.982 E(kin)=51.718 temperature=2.393 | | Etotal =74.410 grad(E)=0.205 E(BOND)=44.604 E(ANGL)=25.913 | | E(DIHE)=20.514 E(IMPR)=4.882 E(VDW )=37.331 E(ELEC)=78.083 | | E(HARM)=0.000 E(CDIH)=5.995 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 1450 steps ----------------------------- | E(kin)+E(total)=-2297.443 E(kin)=10813.546 temperature=500.448 | | Etotal =-13110.989 grad(E)=35.780 E(BOND)=3453.298 E(ANGL)=3175.384 | | E(DIHE)=2736.089 E(IMPR)=307.802 E(VDW )=341.225 E(ELEC)=-23262.487 | | E(HARM)=0.000 E(CDIH)=29.557 E(NCS )=0.000 E(NOE )=108.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=769.732 E(kin)=68.777 temperature=3.183 | | Etotal =768.556 grad(E)=0.601 E(BOND)=112.251 E(ANGL)=63.892 | | E(DIHE)=93.373 E(IMPR)=16.512 E(VDW )=135.689 E(ELEC)=492.001 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=12.320 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 946622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2902.299 E(kin)=10875.498 temperature=503.315 | | Etotal =-13777.796 grad(E)=35.691 E(BOND)=3415.029 E(ANGL)=3150.190 | | E(DIHE)=2670.040 E(IMPR)=303.616 E(VDW )=247.226 E(ELEC)=-23685.677 | | E(HARM)=0.000 E(CDIH)=31.173 E(NCS )=0.000 E(NOE )=90.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2986.627 E(kin)=10779.953 temperature=498.894 | | Etotal =-13766.580 grad(E)=35.571 E(BOND)=3410.294 E(ANGL)=3162.359 | | E(DIHE)=2649.030 E(IMPR)=290.943 E(VDW )=271.223 E(ELEC)=-23684.500 | | E(HARM)=0.000 E(CDIH)=29.499 E(NCS )=0.000 E(NOE )=104.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.067 E(kin)=51.624 temperature=2.389 | | Etotal =73.846 grad(E)=0.155 E(BOND)=45.834 E(ANGL)=38.936 | | E(DIHE)=14.192 E(IMPR)=7.732 E(VDW )=34.162 E(ELEC)=34.077 | | E(HARM)=0.000 E(CDIH)=7.042 E(NCS )=0.000 E(NOE )=9.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2320.416 E(kin)=10812.427 temperature=500.396 | | Etotal =-13132.842 grad(E)=35.773 E(BOND)=3451.864 E(ANGL)=3174.950 | | E(DIHE)=2733.187 E(IMPR)=307.240 E(VDW )=338.891 E(ELEC)=-23276.554 | | E(HARM)=0.000 E(CDIH)=29.555 E(NCS )=0.000 E(NOE )=108.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=766.953 E(kin)=68.541 temperature=3.172 | | Etotal =764.866 grad(E)=0.593 E(BOND)=110.950 E(ANGL)=63.262 | | E(DIHE)=93.161 E(IMPR)=16.575 E(VDW )=134.144 E(ELEC)=489.667 | | E(HARM)=0.000 E(CDIH)=6.583 E(NCS )=0.000 E(NOE )=12.265 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 946271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2886.225 E(kin)=10747.709 temperature=497.401 | | Etotal =-13633.934 grad(E)=35.734 E(BOND)=3371.657 E(ANGL)=3253.779 | | E(DIHE)=2613.020 E(IMPR)=281.391 E(VDW )=144.034 E(ELEC)=-23441.277 | | E(HARM)=0.000 E(CDIH)=28.882 E(NCS )=0.000 E(NOE )=114.581 | | 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)=-2958.004 E(kin)=10797.005 temperature=499.683 | | Etotal =-13755.009 grad(E)=35.640 E(BOND)=3418.531 E(ANGL)=3143.050 | | E(DIHE)=2643.544 E(IMPR)=296.301 E(VDW )=222.074 E(ELEC)=-23610.204 | | E(HARM)=0.000 E(CDIH)=28.245 E(NCS )=0.000 E(NOE )=103.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.692 E(kin)=50.549 temperature=2.339 | | Etotal =61.400 grad(E)=0.203 E(BOND)=36.152 E(ANGL)=45.010 | | E(DIHE)=16.401 E(IMPR)=9.332 E(VDW )=42.614 E(ELEC)=88.063 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=7.099 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2340.983 E(kin)=10811.929 temperature=500.373 | | Etotal =-13152.912 grad(E)=35.769 E(BOND)=3450.789 E(ANGL)=3173.921 | | E(DIHE)=2730.295 E(IMPR)=306.887 E(VDW )=335.123 E(ELEC)=-23287.317 | | E(HARM)=0.000 E(CDIH)=29.513 E(NCS )=0.000 E(NOE )=107.877 | | 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 1550 steps ----------------------- | E(kin)+E(total)=762.862 E(kin)=68.089 temperature=3.151 | | Etotal =760.495 grad(E)=0.585 E(BOND)=109.497 E(ANGL)=63.009 | | E(DIHE)=93.051 E(IMPR)=16.505 E(VDW )=133.786 E(ELEC)=485.556 | | E(HARM)=0.000 E(CDIH)=6.578 E(NCS )=0.000 E(NOE )=12.159 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 943703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2688.456 E(kin)=10844.816 temperature=501.895 | | Etotal =-13533.272 grad(E)=36.053 E(BOND)=3479.834 E(ANGL)=3171.802 | | E(DIHE)=2625.506 E(IMPR)=308.260 E(VDW )=158.581 E(ELEC)=-23413.033 | | E(HARM)=0.000 E(CDIH)=34.231 E(NCS )=0.000 E(NOE )=101.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2787.556 E(kin)=10783.731 temperature=499.068 | | Etotal =-13571.287 grad(E)=35.862 E(BOND)=3438.465 E(ANGL)=3147.225 | | E(DIHE)=2632.395 E(IMPR)=303.351 E(VDW )=137.534 E(ELEC)=-23365.271 | | E(HARM)=0.000 E(CDIH)=28.277 E(NCS )=0.000 E(NOE )=106.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.234 E(kin)=59.401 temperature=2.749 | | Etotal =93.223 grad(E)=0.192 E(BOND)=52.361 E(ANGL)=31.214 | | E(DIHE)=12.212 E(IMPR)=11.219 E(VDW )=39.339 E(ELEC)=73.594 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=5.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2354.939 E(kin)=10811.048 temperature=500.333 | | Etotal =-13165.986 grad(E)=35.771 E(BOND)=3450.404 E(ANGL)=3173.086 | | E(DIHE)=2727.236 E(IMPR)=306.777 E(VDW )=328.948 E(ELEC)=-23289.753 | | E(HARM)=0.000 E(CDIH)=29.474 E(NCS )=0.000 E(NOE )=107.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=754.981 E(kin)=68.012 temperature=3.148 | | Etotal =752.230 grad(E)=0.577 E(BOND)=108.191 E(ANGL)=62.434 | | E(DIHE)=93.181 E(IMPR)=16.377 E(VDW )=136.271 E(ELEC)=478.278 | | E(HARM)=0.000 E(CDIH)=6.553 E(NCS )=0.000 E(NOE )=12.008 | | 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 941078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2773.008 E(kin)=10870.644 temperature=503.091 | | Etotal =-13643.652 grad(E)=35.824 E(BOND)=3433.710 E(ANGL)=3114.678 | | E(DIHE)=2601.954 E(IMPR)=309.065 E(VDW )=138.503 E(ELEC)=-23384.602 | | E(HARM)=0.000 E(CDIH)=33.037 E(NCS )=0.000 E(NOE )=110.005 | | 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)=-2769.830 E(kin)=10813.772 temperature=500.459 | | Etotal =-13583.601 grad(E)=35.927 E(BOND)=3455.915 E(ANGL)=3170.910 | | E(DIHE)=2614.099 E(IMPR)=306.771 E(VDW )=105.503 E(ELEC)=-23367.937 | | E(HARM)=0.000 E(CDIH)=31.674 E(NCS )=0.000 E(NOE )=99.464 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.829 E(kin)=52.182 temperature=2.415 | | Etotal =55.008 grad(E)=0.284 E(BOND)=45.232 E(ANGL)=36.856 | | E(DIHE)=16.328 E(IMPR)=6.965 E(VDW )=58.620 E(ELEC)=36.644 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=7.281 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2367.511 E(kin)=10811.130 temperature=500.336 | | Etotal =-13178.641 grad(E)=35.776 E(BOND)=3450.571 E(ANGL)=3173.020 | | E(DIHE)=2723.808 E(IMPR)=306.777 E(VDW )=322.177 E(ELEC)=-23292.123 | | E(HARM)=0.000 E(CDIH)=29.541 E(NCS )=0.000 E(NOE )=107.588 | | 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 1650 steps ----------------------- | E(kin)+E(total)=746.865 E(kin)=67.588 temperature=3.128 | | Etotal =744.258 grad(E)=0.571 E(BOND)=106.833 E(ANGL)=61.816 | | E(DIHE)=93.829 E(IMPR)=16.172 E(VDW )=139.922 E(ELEC)=471.209 | | E(HARM)=0.000 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=11.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 938113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2693.950 E(kin)=10898.528 temperature=504.381 | | Etotal =-13592.478 grad(E)=35.666 E(BOND)=3486.369 E(ANGL)=3047.114 | | E(DIHE)=2630.566 E(IMPR)=296.945 E(VDW )=51.610 E(ELEC)=-23244.712 | | E(HARM)=0.000 E(CDIH)=26.526 E(NCS )=0.000 E(NOE )=113.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2708.147 E(kin)=10795.070 temperature=499.593 | | Etotal =-13503.217 grad(E)=35.925 E(BOND)=3460.676 E(ANGL)=3133.366 | | E(DIHE)=2621.417 E(IMPR)=286.858 E(VDW )=162.225 E(ELEC)=-23308.088 | | E(HARM)=0.000 E(CDIH)=28.528 E(NCS )=0.000 E(NOE )=111.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.139 E(kin)=57.920 temperature=2.681 | | Etotal =65.277 grad(E)=0.132 E(BOND)=41.244 E(ANGL)=49.805 | | E(DIHE)=11.931 E(IMPR)=10.511 E(VDW )=44.177 E(ELEC)=60.218 | | E(HARM)=0.000 E(CDIH)=6.427 E(NCS )=0.000 E(NOE )=6.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2377.530 E(kin)=10810.658 temperature=500.315 | | Etotal =-13188.188 grad(E)=35.781 E(BOND)=3450.868 E(ANGL)=3171.854 | | E(DIHE)=2720.796 E(IMPR)=306.191 E(VDW )=317.473 E(ELEC)=-23292.592 | | E(HARM)=0.000 E(CDIH)=29.511 E(NCS )=0.000 E(NOE )=107.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=738.095 E(kin)=67.378 temperature=3.118 | | Etotal =735.364 grad(E)=0.563 E(BOND)=105.502 E(ANGL)=61.860 | | E(DIHE)=94.066 E(IMPR)=16.384 E(VDW )=140.677 E(ELEC)=464.351 | | E(HARM)=0.000 E(CDIH)=6.529 E(NCS )=0.000 E(NOE )=11.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2750.613 E(kin)=10920.434 temperature=505.395 | | Etotal =-13671.047 grad(E)=35.537 E(BOND)=3367.368 E(ANGL)=3118.199 | | E(DIHE)=2616.293 E(IMPR)=315.965 E(VDW )=-26.501 E(ELEC)=-23195.956 | | E(HARM)=0.000 E(CDIH)=30.078 E(NCS )=0.000 E(NOE )=103.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2722.659 E(kin)=10809.939 temperature=500.281 | | Etotal =-13532.598 grad(E)=35.871 E(BOND)=3460.607 E(ANGL)=3135.585 | | E(DIHE)=2635.254 E(IMPR)=306.606 E(VDW )=59.627 E(ELEC)=-23272.477 | | E(HARM)=0.000 E(CDIH)=27.779 E(NCS )=0.000 E(NOE )=114.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.515 E(kin)=49.141 temperature=2.274 | | Etotal =53.224 grad(E)=0.236 E(BOND)=46.198 E(ANGL)=33.285 | | E(DIHE)=11.833 E(IMPR)=10.993 E(VDW )=32.475 E(ELEC)=37.561 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=5.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2387.391 E(kin)=10810.638 temperature=500.314 | | Etotal =-13198.028 grad(E)=35.783 E(BOND)=3451.146 E(ANGL)=3170.818 | | E(DIHE)=2718.352 E(IMPR)=306.203 E(VDW )=310.106 E(ELEC)=-23292.017 | | E(HARM)=0.000 E(CDIH)=29.461 E(NCS )=0.000 E(NOE )=107.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=729.750 E(kin)=66.926 temperature=3.097 | | Etotal =727.106 grad(E)=0.557 E(BOND)=104.289 E(ANGL)=61.526 | | E(DIHE)=93.822 E(IMPR)=16.255 E(VDW )=145.259 E(ELEC)=457.725 | | E(HARM)=0.000 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=11.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 934357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2800.009 E(kin)=10878.807 temperature=503.468 | | Etotal =-13678.816 grad(E)=35.614 E(BOND)=3373.467 E(ANGL)=3084.526 | | E(DIHE)=2667.395 E(IMPR)=310.528 E(VDW )=16.499 E(ELEC)=-23279.327 | | E(HARM)=0.000 E(CDIH)=40.840 E(NCS )=0.000 E(NOE )=107.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2802.048 E(kin)=10810.213 temperature=500.294 | | Etotal =-13612.261 grad(E)=35.902 E(BOND)=3453.559 E(ANGL)=3128.577 | | E(DIHE)=2645.344 E(IMPR)=303.154 E(VDW )=103.446 E(ELEC)=-23375.600 | | E(HARM)=0.000 E(CDIH)=30.876 E(NCS )=0.000 E(NOE )=98.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.985 E(kin)=51.862 temperature=2.400 | | Etotal =55.789 grad(E)=0.291 E(BOND)=48.667 E(ANGL)=43.070 | | E(DIHE)=13.903 E(IMPR)=5.908 E(VDW )=64.916 E(ELEC)=86.554 | | E(HARM)=0.000 E(CDIH)=6.416 E(NCS )=0.000 E(NOE )=7.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2398.909 E(kin)=10810.626 temperature=500.313 | | Etotal =-13209.535 grad(E)=35.786 E(BOND)=3451.213 E(ANGL)=3169.644 | | E(DIHE)=2716.324 E(IMPR)=306.118 E(VDW )=304.365 E(ELEC)=-23294.339 | | E(HARM)=0.000 E(CDIH)=29.501 E(NCS )=0.000 E(NOE )=107.639 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=722.774 E(kin)=66.554 temperature=3.080 | | Etotal =720.221 grad(E)=0.552 E(BOND)=103.151 E(ANGL)=61.482 | | E(DIHE)=93.314 E(IMPR)=16.066 E(VDW )=147.596 E(ELEC)=451.763 | | E(HARM)=0.000 E(CDIH)=6.488 E(NCS )=0.000 E(NOE )=11.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2731.011 E(kin)=10841.393 temperature=501.737 | | Etotal =-13572.404 grad(E)=35.830 E(BOND)=3465.060 E(ANGL)=3092.447 | | E(DIHE)=2655.957 E(IMPR)=308.217 E(VDW )=17.635 E(ELEC)=-23241.677 | | E(HARM)=0.000 E(CDIH)=35.683 E(NCS )=0.000 E(NOE )=94.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2760.444 E(kin)=10794.960 temperature=499.588 | | Etotal =-13555.404 grad(E)=35.849 E(BOND)=3456.277 E(ANGL)=3104.658 | | E(DIHE)=2655.965 E(IMPR)=305.928 E(VDW )=4.602 E(ELEC)=-23222.591 | | E(HARM)=0.000 E(CDIH)=29.656 E(NCS )=0.000 E(NOE )=110.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.735 E(kin)=53.253 temperature=2.465 | | Etotal =60.805 grad(E)=0.234 E(BOND)=49.571 E(ANGL)=39.332 | | E(DIHE)=6.258 E(IMPR)=5.368 E(VDW )=15.163 E(ELEC)=54.219 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=8.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2408.680 E(kin)=10810.202 temperature=500.293 | | Etotal =-13218.882 grad(E)=35.788 E(BOND)=3451.350 E(ANGL)=3167.888 | | E(DIHE)=2714.693 E(IMPR)=306.113 E(VDW )=296.264 E(ELEC)=-23292.400 | | E(HARM)=0.000 E(CDIH)=29.505 E(NCS )=0.000 E(NOE )=107.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=715.374 E(kin)=66.278 temperature=3.067 | | Etotal =712.702 grad(E)=0.546 E(BOND)=102.076 E(ANGL)=61.893 | | E(DIHE)=92.569 E(IMPR)=15.871 E(VDW )=153.509 E(ELEC)=445.857 | | E(HARM)=0.000 E(CDIH)=6.469 E(NCS )=0.000 E(NOE )=11.729 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 932523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2786.275 E(kin)=10842.933 temperature=501.808 | | Etotal =-13629.208 grad(E)=35.444 E(BOND)=3423.450 E(ANGL)=3146.598 | | E(DIHE)=2578.572 E(IMPR)=301.532 E(VDW )=35.547 E(ELEC)=-23252.711 | | E(HARM)=0.000 E(CDIH)=30.935 E(NCS )=0.000 E(NOE )=106.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2812.343 E(kin)=10809.750 temperature=500.273 | | Etotal =-13622.093 grad(E)=35.769 E(BOND)=3456.262 E(ANGL)=3104.837 | | E(DIHE)=2627.473 E(IMPR)=298.462 E(VDW )=16.784 E(ELEC)=-23260.212 | | E(HARM)=0.000 E(CDIH)=29.485 E(NCS )=0.000 E(NOE )=104.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.040 E(kin)=59.015 temperature=2.731 | | Etotal =64.050 grad(E)=0.237 E(BOND)=43.483 E(ANGL)=44.359 | | E(DIHE)=18.283 E(IMPR)=8.959 E(VDW )=43.032 E(ELEC)=89.130 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=6.097 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2419.303 E(kin)=10810.190 temperature=500.293 | | Etotal =-13229.493 grad(E)=35.788 E(BOND)=3451.479 E(ANGL)=3166.229 | | E(DIHE)=2712.397 E(IMPR)=305.912 E(VDW )=288.909 E(ELEC)=-23291.553 | | E(HARM)=0.000 E(CDIH)=29.504 E(NCS )=0.000 E(NOE )=107.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=708.881 E(kin)=66.097 temperature=3.059 | | Etotal =706.294 grad(E)=0.540 E(BOND)=100.974 E(ANGL)=62.319 | | E(DIHE)=92.451 E(IMPR)=15.776 E(VDW )=158.098 E(ELEC)=440.219 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=11.625 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 931933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2794.614 E(kin)=10782.391 temperature=499.006 | | Etotal =-13577.005 grad(E)=35.667 E(BOND)=3429.146 E(ANGL)=3205.795 | | E(DIHE)=2626.574 E(IMPR)=318.253 E(VDW )=26.610 E(ELEC)=-23302.218 | | E(HARM)=0.000 E(CDIH)=27.605 E(NCS )=0.000 E(NOE )=91.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2838.731 E(kin)=10804.359 temperature=500.023 | | Etotal =-13643.090 grad(E)=35.663 E(BOND)=3424.576 E(ANGL)=3168.035 | | E(DIHE)=2605.680 E(IMPR)=296.762 E(VDW )=16.592 E(ELEC)=-23288.478 | | E(HARM)=0.000 E(CDIH)=30.806 E(NCS )=0.000 E(NOE )=102.938 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.986 E(kin)=48.586 temperature=2.249 | | Etotal =57.849 grad(E)=0.239 E(BOND)=38.379 E(ANGL)=46.302 | | E(DIHE)=18.427 E(IMPR)=9.760 E(VDW )=29.014 E(ELEC)=41.085 | | E(HARM)=0.000 E(CDIH)=7.305 E(NCS )=0.000 E(NOE )=9.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2430.057 E(kin)=10810.041 temperature=500.286 | | Etotal =-13240.098 grad(E)=35.784 E(BOND)=3450.790 E(ANGL)=3166.275 | | E(DIHE)=2709.661 E(IMPR)=305.677 E(VDW )=281.926 E(ELEC)=-23291.474 | | E(HARM)=0.000 E(CDIH)=29.538 E(NCS )=0.000 E(NOE )=107.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=702.889 E(kin)=65.713 temperature=3.041 | | Etotal =700.300 grad(E)=0.535 E(BOND)=99.951 E(ANGL)=61.960 | | E(DIHE)=92.851 E(IMPR)=15.718 E(VDW )=161.951 E(ELEC)=434.589 | | E(HARM)=0.000 E(CDIH)=6.451 E(NCS )=0.000 E(NOE )=11.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2663.923 E(kin)=10913.942 temperature=505.095 | | Etotal =-13577.865 grad(E)=35.690 E(BOND)=3448.535 E(ANGL)=3201.676 | | E(DIHE)=2643.556 E(IMPR)=312.184 E(VDW )=118.837 E(ELEC)=-23424.001 | | E(HARM)=0.000 E(CDIH)=23.014 E(NCS )=0.000 E(NOE )=98.334 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.635 E(kin)=10791.762 temperature=499.440 | | Etotal =-13492.396 grad(E)=35.828 E(BOND)=3453.081 E(ANGL)=3180.485 | | E(DIHE)=2639.111 E(IMPR)=306.365 E(VDW )=61.411 E(ELEC)=-23264.073 | | E(HARM)=0.000 E(CDIH)=24.892 E(NCS )=0.000 E(NOE )=106.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.301 E(kin)=57.547 temperature=2.663 | | Etotal =69.433 grad(E)=0.191 E(BOND)=43.142 E(ANGL)=51.018 | | E(DIHE)=8.848 E(IMPR)=4.670 E(VDW )=57.451 E(ELEC)=55.819 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=9.943 | | 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 2000 steps ----------------------------- | E(kin)+E(total)=-2436.822 E(kin)=10809.584 temperature=500.265 | | Etotal =-13246.406 grad(E)=35.786 E(BOND)=3450.847 E(ANGL)=3166.630 | | E(DIHE)=2707.897 E(IMPR)=305.694 E(VDW )=276.413 E(ELEC)=-23290.789 | | E(HARM)=0.000 E(CDIH)=29.422 E(NCS )=0.000 E(NOE )=107.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=695.387 E(kin)=65.583 temperature=3.035 | | Etotal =692.699 grad(E)=0.529 E(BOND)=98.930 E(ANGL)=61.750 | | E(DIHE)=92.353 E(IMPR)=15.538 E(VDW )=163.830 E(ELEC)=429.234 | | E(HARM)=0.000 E(CDIH)=6.455 E(NCS )=0.000 E(NOE )=11.567 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7249 SELRPN: 0 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.05789 -0.04973 0.00664 ang. mom. [amu A/ps] : -29856.68826 114174.37857-383001.18134 kin. ener. [Kcal/mol] : 2.54162 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 20773 exclusions, 7575 interactions(1-4) and 13198 GB exclusions NBONDS: found 933107 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)=-760.208 E(kin)=10912.936 temperature=505.048 | | Etotal =-11673.143 grad(E)=35.139 E(BOND)=3376.423 E(ANGL)=3291.266 | | E(DIHE)=4405.927 E(IMPR)=437.057 E(VDW )=118.837 E(ELEC)=-23424.001 | | E(HARM)=0.000 E(CDIH)=23.014 E(NCS )=0.000 E(NOE )=98.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1028.444 E(kin)=10885.620 temperature=503.784 | | Etotal =-11914.064 grad(E)=35.702 E(BOND)=3467.457 E(ANGL)=3160.211 | | E(DIHE)=4160.906 E(IMPR)=354.706 E(VDW )=127.235 E(ELEC)=-23348.025 | | E(HARM)=0.000 E(CDIH)=32.863 E(NCS )=0.000 E(NOE )=130.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-860.838 E(kin)=10838.789 temperature=501.616 | | Etotal =-11699.627 grad(E)=36.102 E(BOND)=3501.646 E(ANGL)=3219.398 | | E(DIHE)=4228.480 E(IMPR)=387.190 E(VDW )=141.705 E(ELEC)=-23310.543 | | E(HARM)=0.000 E(CDIH)=27.587 E(NCS )=0.000 E(NOE )=104.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.867 E(kin)=56.673 temperature=2.623 | | Etotal =115.756 grad(E)=0.366 E(BOND)=52.443 E(ANGL)=53.569 | | E(DIHE)=62.343 E(IMPR)=19.452 E(VDW )=19.502 E(ELEC)=43.364 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=15.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1173.547 E(kin)=10795.664 temperature=499.621 | | Etotal =-11969.211 grad(E)=35.758 E(BOND)=3461.533 E(ANGL)=3156.468 | | E(DIHE)=4122.657 E(IMPR)=344.593 E(VDW )=89.582 E(ELEC)=-23281.920 | | E(HARM)=0.000 E(CDIH)=25.559 E(NCS )=0.000 E(NOE )=112.317 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1124.452 E(kin)=10820.608 temperature=500.775 | | Etotal =-11945.060 grad(E)=35.928 E(BOND)=3471.452 E(ANGL)=3181.541 | | E(DIHE)=4125.517 E(IMPR)=351.724 E(VDW )=96.103 E(ELEC)=-23316.160 | | E(HARM)=0.000 E(CDIH)=28.925 E(NCS )=0.000 E(NOE )=115.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.106 E(kin)=53.237 temperature=2.464 | | Etotal =64.454 grad(E)=0.243 E(BOND)=42.008 E(ANGL)=43.373 | | E(DIHE)=15.839 E(IMPR)=8.375 E(VDW )=22.822 E(ELEC)=38.614 | | E(HARM)=0.000 E(CDIH)=5.746 E(NCS )=0.000 E(NOE )=8.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-992.645 E(kin)=10829.698 temperature=501.196 | | Etotal =-11822.344 grad(E)=36.015 E(BOND)=3486.549 E(ANGL)=3200.470 | | E(DIHE)=4176.998 E(IMPR)=369.457 E(VDW )=118.904 E(ELEC)=-23313.352 | | E(HARM)=0.000 E(CDIH)=28.256 E(NCS )=0.000 E(NOE )=110.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.389 E(kin)=55.728 temperature=2.579 | | Etotal =154.390 grad(E)=0.323 E(BOND)=49.854 E(ANGL)=52.285 | | E(DIHE)=68.696 E(IMPR)=23.210 E(VDW )=31.153 E(ELEC)=41.154 | | E(HARM)=0.000 E(CDIH)=5.482 E(NCS )=0.000 E(NOE )=13.431 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 931760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1126.717 E(kin)=10869.387 temperature=503.033 | | Etotal =-11996.105 grad(E)=35.609 E(BOND)=3465.381 E(ANGL)=3098.729 | | E(DIHE)=4132.848 E(IMPR)=350.279 E(VDW )=70.989 E(ELEC)=-23263.330 | | E(HARM)=0.000 E(CDIH)=30.301 E(NCS )=0.000 E(NOE )=118.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1104.441 E(kin)=10799.955 temperature=499.819 | | Etotal =-11904.396 grad(E)=35.929 E(BOND)=3458.588 E(ANGL)=3200.391 | | E(DIHE)=4133.074 E(IMPR)=349.046 E(VDW )=56.919 E(ELEC)=-23239.888 | | E(HARM)=0.000 E(CDIH)=28.485 E(NCS )=0.000 E(NOE )=108.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.476 E(kin)=55.482 temperature=2.568 | | Etotal =55.155 grad(E)=0.240 E(BOND)=52.526 E(ANGL)=47.706 | | E(DIHE)=11.546 E(IMPR)=9.285 E(VDW )=29.078 E(ELEC)=43.669 | | E(HARM)=0.000 E(CDIH)=4.629 E(NCS )=0.000 E(NOE )=8.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1029.911 E(kin)=10819.784 temperature=500.737 | | Etotal =-11849.694 grad(E)=35.986 E(BOND)=3477.229 E(ANGL)=3200.443 | | E(DIHE)=4162.357 E(IMPR)=362.654 E(VDW )=98.242 E(ELEC)=-23288.864 | | E(HARM)=0.000 E(CDIH)=28.332 E(NCS )=0.000 E(NOE )=109.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.495 E(kin)=57.385 temperature=2.656 | | Etotal =135.650 grad(E)=0.300 E(BOND)=52.443 E(ANGL)=50.805 | | E(DIHE)=60.160 E(IMPR)=21.920 E(VDW )=42.221 E(ELEC)=54.443 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=12.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1145.847 E(kin)=10770.192 temperature=498.442 | | Etotal =-11916.039 grad(E)=36.059 E(BOND)=3481.944 E(ANGL)=3195.899 | | E(DIHE)=4108.109 E(IMPR)=346.843 E(VDW )=206.664 E(ELEC)=-23402.230 | | E(HARM)=0.000 E(CDIH)=24.822 E(NCS )=0.000 E(NOE )=121.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1155.187 E(kin)=10805.075 temperature=500.056 | | Etotal =-11960.263 grad(E)=35.944 E(BOND)=3455.893 E(ANGL)=3188.312 | | E(DIHE)=4129.693 E(IMPR)=348.581 E(VDW )=135.217 E(ELEC)=-23365.799 | | E(HARM)=0.000 E(CDIH)=29.847 E(NCS )=0.000 E(NOE )=117.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.431 E(kin)=64.113 temperature=2.967 | | Etotal =76.684 grad(E)=0.176 E(BOND)=53.046 E(ANGL)=48.072 | | E(DIHE)=16.173 E(IMPR)=7.859 E(VDW )=40.573 E(ELEC)=39.537 | | E(HARM)=0.000 E(CDIH)=5.854 E(NCS )=0.000 E(NOE )=13.360 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1061.230 E(kin)=10816.107 temperature=500.567 | | Etotal =-11877.337 grad(E)=35.976 E(BOND)=3471.895 E(ANGL)=3197.410 | | E(DIHE)=4154.191 E(IMPR)=359.135 E(VDW )=107.486 E(ELEC)=-23308.098 | | E(HARM)=0.000 E(CDIH)=28.711 E(NCS )=0.000 E(NOE )=111.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.136 E(kin)=59.481 temperature=2.753 | | Etotal =132.526 grad(E)=0.275 E(BOND)=53.400 E(ANGL)=50.410 | | E(DIHE)=54.588 E(IMPR)=20.320 E(VDW )=44.776 E(ELEC)=61.022 | | E(HARM)=0.000 E(CDIH)=5.421 E(NCS )=0.000 E(NOE )=12.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : -0.00414 0.03080 0.02513 ang. mom. [amu A/ps] :-144901.18849 266016.29304-267893.16905 kin. ener. [Kcal/mol] : 0.69194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-1427.767 E(kin)=10333.396 temperature=478.227 | | Etotal =-11761.163 grad(E)=35.469 E(BOND)=3405.743 E(ANGL)=3288.239 | | E(DIHE)=4108.109 E(IMPR)=485.580 E(VDW )=206.664 E(ELEC)=-23402.230 | | E(HARM)=0.000 E(CDIH)=24.822 E(NCS )=0.000 E(NOE )=121.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1987.614 E(kin)=10395.917 temperature=481.120 | | Etotal =-12383.531 grad(E)=35.200 E(BOND)=3366.762 E(ANGL)=3058.008 | | E(DIHE)=4078.237 E(IMPR)=384.358 E(VDW )=126.318 E(ELEC)=-23529.309 | | E(HARM)=0.000 E(CDIH)=24.531 E(NCS )=0.000 E(NOE )=107.563 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1744.388 E(kin)=10335.802 temperature=478.338 | | Etotal =-12080.191 grad(E)=35.419 E(BOND)=3420.402 E(ANGL)=3158.410 | | E(DIHE)=4102.186 E(IMPR)=421.250 E(VDW )=153.248 E(ELEC)=-23477.345 | | E(HARM)=0.000 E(CDIH)=27.987 E(NCS )=0.000 E(NOE )=113.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.483 E(kin)=68.230 temperature=3.158 | | Etotal =173.927 grad(E)=0.282 E(BOND)=51.145 E(ANGL)=60.353 | | E(DIHE)=12.653 E(IMPR)=23.824 E(VDW )=37.970 E(ELEC)=52.043 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=7.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 934771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2089.765 E(kin)=10235.500 temperature=473.696 | | Etotal =-12325.265 grad(E)=35.558 E(BOND)=3445.245 E(ANGL)=3076.392 | | E(DIHE)=4113.954 E(IMPR)=413.583 E(VDW )=103.605 E(ELEC)=-23597.792 | | E(HARM)=0.000 E(CDIH)=22.339 E(NCS )=0.000 E(NOE )=97.409 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2097.963 E(kin)=10274.351 temperature=475.494 | | Etotal =-12372.314 grad(E)=35.054 E(BOND)=3376.644 E(ANGL)=3088.919 | | E(DIHE)=4106.503 E(IMPR)=413.178 E(VDW )=114.794 E(ELEC)=-23596.670 | | E(HARM)=0.000 E(CDIH)=25.157 E(NCS )=0.000 E(NOE )=99.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.734 E(kin)=59.214 temperature=2.740 | | Etotal =59.576 grad(E)=0.298 E(BOND)=40.119 E(ANGL)=41.401 | | E(DIHE)=14.359 E(IMPR)=11.093 E(VDW )=21.057 E(ELEC)=41.375 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=5.794 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1921.175 E(kin)=10305.077 temperature=476.916 | | Etotal =-12226.252 grad(E)=35.237 E(BOND)=3398.523 E(ANGL)=3123.664 | | E(DIHE)=4104.345 E(IMPR)=417.214 E(VDW )=134.021 E(ELEC)=-23537.008 | | E(HARM)=0.000 E(CDIH)=26.572 E(NCS )=0.000 E(NOE )=106.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=216.747 E(kin)=70.886 temperature=3.281 | | Etotal =195.535 grad(E)=0.343 E(BOND)=50.905 E(ANGL)=62.334 | | E(DIHE)=13.704 E(IMPR)=19.016 E(VDW )=36.225 E(ELEC)=75.959 | | E(HARM)=0.000 E(CDIH)=6.358 E(NCS )=0.000 E(NOE )=9.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2244.433 E(kin)=10294.729 temperature=476.437 | | Etotal =-12539.161 grad(E)=34.738 E(BOND)=3304.398 E(ANGL)=3113.710 | | E(DIHE)=4131.395 E(IMPR)=393.855 E(VDW )=121.450 E(ELEC)=-23743.211 | | E(HARM)=0.000 E(CDIH)=27.243 E(NCS )=0.000 E(NOE )=111.998 | | 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)=-2196.206 E(kin)=10281.621 temperature=475.831 | | Etotal =-12477.827 grad(E)=34.955 E(BOND)=3344.910 E(ANGL)=3053.606 | | E(DIHE)=4109.044 E(IMPR)=400.733 E(VDW )=177.044 E(ELEC)=-23694.831 | | E(HARM)=0.000 E(CDIH)=29.607 E(NCS )=0.000 E(NOE )=102.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.714 E(kin)=58.620 temperature=2.713 | | Etotal =75.009 grad(E)=0.348 E(BOND)=51.324 E(ANGL)=47.348 | | E(DIHE)=15.213 E(IMPR)=9.885 E(VDW )=28.919 E(ELEC)=60.848 | | E(HARM)=0.000 E(CDIH)=6.813 E(NCS )=0.000 E(NOE )=7.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2012.852 E(kin)=10297.258 temperature=476.555 | | Etotal =-12310.111 grad(E)=35.143 E(BOND)=3380.652 E(ANGL)=3100.311 | | E(DIHE)=4105.911 E(IMPR)=411.721 E(VDW )=148.362 E(ELEC)=-23589.616 | | E(HARM)=0.000 E(CDIH)=27.584 E(NCS )=0.000 E(NOE )=104.964 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=221.484 E(kin)=67.953 temperature=3.145 | | Etotal =203.542 grad(E)=0.369 E(BOND)=56.959 E(ANGL)=66.546 | | E(DIHE)=14.396 E(IMPR)=18.276 E(VDW )=39.559 E(ELEC)=103.033 | | E(HARM)=0.000 E(CDIH)=6.668 E(NCS )=0.000 E(NOE )=9.489 | | 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 940153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2377.611 E(kin)=10276.823 temperature=475.609 | | Etotal =-12654.433 grad(E)=34.784 E(BOND)=3346.620 E(ANGL)=3066.936 | | E(DIHE)=4149.829 E(IMPR)=399.114 E(VDW )=163.929 E(ELEC)=-23919.110 | | E(HARM)=0.000 E(CDIH)=23.250 E(NCS )=0.000 E(NOE )=114.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2315.112 E(kin)=10279.766 temperature=475.745 | | Etotal =-12594.878 grad(E)=34.827 E(BOND)=3325.177 E(ANGL)=3034.024 | | E(DIHE)=4136.555 E(IMPR)=401.088 E(VDW )=157.108 E(ELEC)=-23783.643 | | E(HARM)=0.000 E(CDIH)=29.193 E(NCS )=0.000 E(NOE )=105.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.326 E(kin)=58.498 temperature=2.707 | | Etotal =65.709 grad(E)=0.139 E(BOND)=34.348 E(ANGL)=64.560 | | E(DIHE)=8.818 E(IMPR)=4.169 E(VDW )=18.116 E(ELEC)=59.493 | | E(HARM)=0.000 E(CDIH)=5.078 E(NCS )=0.000 E(NOE )=12.331 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2088.417 E(kin)=10292.885 temperature=476.352 | | Etotal =-12381.303 grad(E)=35.064 E(BOND)=3366.783 E(ANGL)=3083.740 | | E(DIHE)=4113.572 E(IMPR)=409.063 E(VDW )=150.548 E(ELEC)=-23638.122 | | E(HARM)=0.000 E(CDIH)=27.986 E(NCS )=0.000 E(NOE )=105.128 | | 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 200 steps ----------------------- | E(kin)+E(total)=233.218 E(kin)=66.152 temperature=3.061 | | Etotal =217.615 grad(E)=0.355 E(BOND)=57.491 E(ANGL)=72.022 | | E(DIHE)=18.734 E(IMPR)=16.615 E(VDW )=35.638 E(ELEC)=126.117 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=10.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.02078 -0.02266 -0.02474 ang. mom. [amu A/ps] : 464134.21513 131119.51673 151119.71856 kin. ener. [Kcal/mol] : 0.67459 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-2808.619 E(kin)=9669.149 temperature=447.486 | | Etotal =-12477.768 grad(E)=34.299 E(BOND)=3276.481 E(ANGL)=3154.095 | | E(DIHE)=4149.829 E(IMPR)=558.760 E(VDW )=163.929 E(ELEC)=-23919.110 | | E(HARM)=0.000 E(CDIH)=23.250 E(NCS )=0.000 E(NOE )=114.997 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 942083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942700 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3162.191 E(kin)=9825.602 temperature=454.726 | | Etotal =-12987.793 grad(E)=33.790 E(BOND)=3185.667 E(ANGL)=2877.606 | | E(DIHE)=4125.009 E(IMPR)=421.161 E(VDW )=159.367 E(ELEC)=-23875.771 | | E(HARM)=0.000 E(CDIH)=28.798 E(NCS )=0.000 E(NOE )=90.373 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3002.952 E(kin)=9770.076 temperature=452.157 | | Etotal =-12773.029 grad(E)=34.144 E(BOND)=3240.701 E(ANGL)=2943.733 | | E(DIHE)=4131.556 E(IMPR)=469.421 E(VDW )=152.530 E(ELEC)=-23841.045 | | E(HARM)=0.000 E(CDIH)=24.290 E(NCS )=0.000 E(NOE )=105.785 | | 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)=100.287 E(kin)=50.865 temperature=2.354 | | Etotal =101.947 grad(E)=0.183 E(BOND)=43.933 E(ANGL)=51.577 | | E(DIHE)=7.709 E(IMPR)=30.811 E(VDW )=19.772 E(ELEC)=42.983 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=14.558 | | 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 942614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3341.870 E(kin)=9744.151 temperature=450.957 | | Etotal =-13086.020 grad(E)=33.626 E(BOND)=3157.482 E(ANGL)=2925.316 | | E(DIHE)=4103.406 E(IMPR)=450.439 E(VDW )=280.497 E(ELEC)=-24124.607 | | E(HARM)=0.000 E(CDIH)=25.913 E(NCS )=0.000 E(NOE )=95.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3277.392 E(kin)=9743.278 temperature=450.917 | | Etotal =-13020.670 grad(E)=33.901 E(BOND)=3203.921 E(ANGL)=2885.082 | | E(DIHE)=4112.266 E(IMPR)=445.146 E(VDW )=220.901 E(ELEC)=-24005.564 | | E(HARM)=0.000 E(CDIH)=24.499 E(NCS )=0.000 E(NOE )=93.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.613 E(kin)=47.375 temperature=2.192 | | Etotal =54.528 grad(E)=0.210 E(BOND)=46.985 E(ANGL)=42.787 | | E(DIHE)=13.729 E(IMPR)=14.986 E(VDW )=30.471 E(ELEC)=73.688 | | E(HARM)=0.000 E(CDIH)=5.716 E(NCS )=0.000 E(NOE )=5.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3140.172 E(kin)=9756.677 temperature=451.537 | | Etotal =-12896.850 grad(E)=34.023 E(BOND)=3222.311 E(ANGL)=2914.407 | | E(DIHE)=4121.911 E(IMPR)=457.283 E(VDW )=186.716 E(ELEC)=-23923.305 | | E(HARM)=0.000 E(CDIH)=24.394 E(NCS )=0.000 E(NOE )=99.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.372 E(kin)=50.945 temperature=2.358 | | Etotal =148.374 grad(E)=0.231 E(BOND)=49.062 E(ANGL)=55.727 | | E(DIHE)=14.730 E(IMPR)=27.097 E(VDW )=42.759 E(ELEC)=102.007 | | E(HARM)=0.000 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=12.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3469.009 E(kin)=9747.199 temperature=451.098 | | Etotal =-13216.208 grad(E)=33.615 E(BOND)=3107.229 E(ANGL)=2894.646 | | E(DIHE)=4083.649 E(IMPR)=442.070 E(VDW )=222.381 E(ELEC)=-24114.963 | | E(HARM)=0.000 E(CDIH)=19.209 E(NCS )=0.000 E(NOE )=129.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3344.786 E(kin)=9740.487 temperature=450.787 | | Etotal =-13085.273 grad(E)=33.727 E(BOND)=3196.179 E(ANGL)=2923.274 | | E(DIHE)=4091.785 E(IMPR)=447.955 E(VDW )=207.246 E(ELEC)=-24079.870 | | E(HARM)=0.000 E(CDIH)=23.373 E(NCS )=0.000 E(NOE )=104.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.944 E(kin)=54.753 temperature=2.534 | | Etotal =80.672 grad(E)=0.203 E(BOND)=53.261 E(ANGL)=45.312 | | E(DIHE)=13.793 E(IMPR)=4.633 E(VDW )=56.873 E(ELEC)=53.569 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=10.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3208.377 E(kin)=9751.280 temperature=451.287 | | Etotal =-12959.657 grad(E)=33.924 E(BOND)=3213.600 E(ANGL)=2917.363 | | E(DIHE)=4111.869 E(IMPR)=454.174 E(VDW )=193.559 E(ELEC)=-23975.493 | | E(HARM)=0.000 E(CDIH)=24.054 E(NCS )=0.000 E(NOE )=101.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.659 E(kin)=52.800 temperature=2.444 | | Etotal =157.275 grad(E)=0.263 E(BOND)=51.981 E(ANGL)=52.651 | | E(DIHE)=20.242 E(IMPR)=22.716 E(VDW )=48.895 E(ELEC)=115.502 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=12.376 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 942993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3442.149 E(kin)=9715.975 temperature=449.653 | | Etotal =-13158.124 grad(E)=33.873 E(BOND)=3160.576 E(ANGL)=2923.919 | | E(DIHE)=4089.667 E(IMPR)=440.875 E(VDW )=208.972 E(ELEC)=-24105.917 | | E(HARM)=0.000 E(CDIH)=18.890 E(NCS )=0.000 E(NOE )=104.894 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3435.942 E(kin)=9720.049 temperature=449.841 | | Etotal =-13155.991 grad(E)=33.667 E(BOND)=3198.077 E(ANGL)=2899.002 | | E(DIHE)=4087.063 E(IMPR)=447.947 E(VDW )=208.236 E(ELEC)=-24130.605 | | E(HARM)=0.000 E(CDIH)=24.481 E(NCS )=0.000 E(NOE )=109.809 | | 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)=21.060 E(kin)=51.247 temperature=2.372 | | Etotal =49.124 grad(E)=0.152 E(BOND)=36.493 E(ANGL)=45.348 | | E(DIHE)=16.550 E(IMPR)=12.088 E(VDW )=26.588 E(ELEC)=42.208 | | E(HARM)=0.000 E(CDIH)=5.931 E(NCS )=0.000 E(NOE )=9.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3265.268 E(kin)=9743.473 temperature=450.926 | | Etotal =-13008.741 grad(E)=33.860 E(BOND)=3209.719 E(ANGL)=2912.773 | | E(DIHE)=4105.668 E(IMPR)=452.617 E(VDW )=197.228 E(ELEC)=-24014.271 | | E(HARM)=0.000 E(CDIH)=24.160 E(NCS )=0.000 E(NOE )=103.365 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.233 E(kin)=54.132 temperature=2.505 | | Etotal =162.427 grad(E)=0.264 E(BOND)=49.037 E(ANGL)=51.541 | | E(DIHE)=22.162 E(IMPR)=20.756 E(VDW )=44.835 E(ELEC)=122.320 | | E(HARM)=0.000 E(CDIH)=5.269 E(NCS )=0.000 E(NOE )=12.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : -0.02346 -0.00724 0.00346 ang. mom. [amu A/ps] : -20677.29062 222657.08398-275157.67975 kin. ener. [Kcal/mol] : 0.26640 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-3737.327 E(kin)=9227.932 temperature=427.066 | | Etotal =-12965.259 grad(E)=33.482 E(BOND)=3092.721 E(ANGL)=3008.289 | | E(DIHE)=4089.667 E(IMPR)=617.224 E(VDW )=208.972 E(ELEC)=-24105.917 | | E(HARM)=0.000 E(CDIH)=18.890 E(NCS )=0.000 E(NOE )=104.894 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 943903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4351.216 E(kin)=9206.086 temperature=426.055 | | Etotal =-13557.302 grad(E)=32.538 E(BOND)=3038.160 E(ANGL)=2804.122 | | E(DIHE)=4089.592 E(IMPR)=516.359 E(VDW )=197.157 E(ELEC)=-24308.293 | | E(HARM)=0.000 E(CDIH)=17.270 E(NCS )=0.000 E(NOE )=88.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4123.634 E(kin)=9257.122 temperature=428.417 | | Etotal =-13380.756 grad(E)=33.088 E(BOND)=3083.355 E(ANGL)=2795.158 | | E(DIHE)=4093.037 E(IMPR)=523.731 E(VDW )=240.408 E(ELEC)=-24240.968 | | E(HARM)=0.000 E(CDIH)=22.791 E(NCS )=0.000 E(NOE )=101.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.931 E(kin)=77.221 temperature=3.574 | | Etotal =165.552 grad(E)=0.333 E(BOND)=69.223 E(ANGL)=66.330 | | E(DIHE)=20.202 E(IMPR)=31.916 E(VDW )=48.374 E(ELEC)=107.983 | | E(HARM)=0.000 E(CDIH)=5.876 E(NCS )=0.000 E(NOE )=8.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4469.619 E(kin)=9123.729 temperature=422.244 | | Etotal =-13593.348 grad(E)=32.770 E(BOND)=3109.868 E(ANGL)=2747.769 | | E(DIHE)=4109.665 E(IMPR)=498.468 E(VDW )=342.326 E(ELEC)=-24527.523 | | E(HARM)=0.000 E(CDIH)=22.727 E(NCS )=0.000 E(NOE )=103.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4426.318 E(kin)=9196.444 temperature=425.609 | | Etotal =-13622.762 grad(E)=32.815 E(BOND)=3042.185 E(ANGL)=2746.997 | | E(DIHE)=4114.886 E(IMPR)=485.664 E(VDW )=231.411 E(ELEC)=-24370.906 | | E(HARM)=0.000 E(CDIH)=22.053 E(NCS )=0.000 E(NOE )=104.947 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.780 E(kin)=59.521 temperature=2.755 | | Etotal =74.721 grad(E)=0.303 E(BOND)=44.162 E(ANGL)=39.563 | | E(DIHE)=10.819 E(IMPR)=9.806 E(VDW )=60.039 E(ELEC)=105.628 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=8.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4274.976 E(kin)=9226.783 temperature=427.013 | | Etotal =-13501.759 grad(E)=32.952 E(BOND)=3062.770 E(ANGL)=2771.078 | | E(DIHE)=4103.961 E(IMPR)=504.697 E(VDW )=235.910 E(ELEC)=-24305.937 | | E(HARM)=0.000 E(CDIH)=22.422 E(NCS )=0.000 E(NOE )=103.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=205.553 E(kin)=75.322 temperature=3.486 | | Etotal =176.457 grad(E)=0.346 E(BOND)=61.602 E(ANGL)=59.685 | | E(DIHE)=19.543 E(IMPR)=30.326 E(VDW )=54.705 E(ELEC)=125.019 | | E(HARM)=0.000 E(CDIH)=5.944 E(NCS )=0.000 E(NOE )=8.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 945491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4661.924 E(kin)=9228.287 temperature=427.083 | | Etotal =-13890.211 grad(E)=32.298 E(BOND)=2994.381 E(ANGL)=2677.517 | | E(DIHE)=4122.698 E(IMPR)=480.811 E(VDW )=225.231 E(ELEC)=-24516.067 | | E(HARM)=0.000 E(CDIH)=16.483 E(NCS )=0.000 E(NOE )=108.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4532.187 E(kin)=9208.757 temperature=426.179 | | Etotal =-13740.944 grad(E)=32.757 E(BOND)=3034.437 E(ANGL)=2712.205 | | E(DIHE)=4104.182 E(IMPR)=489.350 E(VDW )=312.174 E(ELEC)=-24514.206 | | E(HARM)=0.000 E(CDIH)=21.006 E(NCS )=0.000 E(NOE )=99.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.912 E(kin)=60.274 temperature=2.789 | | Etotal =100.138 grad(E)=0.271 E(BOND)=53.122 E(ANGL)=47.406 | | E(DIHE)=14.245 E(IMPR)=9.552 E(VDW )=63.421 E(ELEC)=31.133 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4360.713 E(kin)=9220.774 temperature=426.735 | | Etotal =-13581.487 grad(E)=32.887 E(BOND)=3053.326 E(ANGL)=2751.454 | | E(DIHE)=4104.035 E(IMPR)=499.581 E(VDW )=261.331 E(ELEC)=-24375.360 | | E(HARM)=0.000 E(CDIH)=21.950 E(NCS )=0.000 E(NOE )=102.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.758 E(kin)=71.172 temperature=3.294 | | Etotal =191.869 grad(E)=0.336 E(BOND)=60.406 E(ANGL)=62.404 | | E(DIHE)=17.952 E(IMPR)=26.379 E(VDW )=68.032 E(ELEC)=142.766 | | E(HARM)=0.000 E(CDIH)=5.781 E(NCS )=0.000 E(NOE )=7.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4597.016 E(kin)=9158.867 temperature=423.870 | | Etotal =-13755.884 grad(E)=32.891 E(BOND)=3000.617 E(ANGL)=2799.298 | | E(DIHE)=4115.084 E(IMPR)=488.424 E(VDW )=336.169 E(ELEC)=-24635.933 | | E(HARM)=0.000 E(CDIH)=23.328 E(NCS )=0.000 E(NOE )=117.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4625.988 E(kin)=9176.161 temperature=424.670 | | Etotal =-13802.148 grad(E)=32.683 E(BOND)=3029.240 E(ANGL)=2729.475 | | E(DIHE)=4118.199 E(IMPR)=474.936 E(VDW )=341.164 E(ELEC)=-24619.866 | | E(HARM)=0.000 E(CDIH)=19.868 E(NCS )=0.000 E(NOE )=104.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.504 E(kin)=57.902 temperature=2.680 | | Etotal =60.711 grad(E)=0.260 E(BOND)=37.822 E(ANGL)=43.733 | | E(DIHE)=9.334 E(IMPR)=11.229 E(VDW )=49.541 E(ELEC)=61.604 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=4.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4427.032 E(kin)=9209.621 temperature=426.219 | | Etotal =-13636.653 grad(E)=32.836 E(BOND)=3047.304 E(ANGL)=2745.959 | | E(DIHE)=4107.576 E(IMPR)=493.420 E(VDW )=281.289 E(ELEC)=-24436.486 | | E(HARM)=0.000 E(CDIH)=21.430 E(NCS )=0.000 E(NOE )=102.856 | | 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 200 steps ----------------------- | E(kin)+E(total)=216.798 E(kin)=70.784 temperature=3.276 | | Etotal =194.066 grad(E)=0.330 E(BOND)=56.596 E(ANGL)=59.071 | | E(DIHE)=17.352 E(IMPR)=25.832 E(VDW )=72.662 E(ELEC)=165.664 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=7.262 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.05386 0.01699 -0.00679 ang. mom. [amu A/ps] : 448054.03600 163043.58101 -48980.07755 kin. ener. [Kcal/mol] : 1.40157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-4930.968 E(kin)=8614.993 temperature=398.700 | | Etotal =-13545.961 grad(E)=32.601 E(BOND)=2936.993 E(ANGL)=2877.475 | | E(DIHE)=4115.084 E(IMPR)=683.793 E(VDW )=336.169 E(ELEC)=-24635.933 | | E(HARM)=0.000 E(CDIH)=23.328 E(NCS )=0.000 E(NOE )=117.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 949325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5558.020 E(kin)=8730.795 temperature=404.059 | | Etotal =-14288.816 grad(E)=31.466 E(BOND)=2843.571 E(ANGL)=2667.901 | | E(DIHE)=4106.031 E(IMPR)=511.972 E(VDW )=346.893 E(ELEC)=-24900.809 | | E(HARM)=0.000 E(CDIH)=29.694 E(NCS )=0.000 E(NOE )=105.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5353.415 E(kin)=8722.334 temperature=403.667 | | Etotal =-14075.750 grad(E)=31.711 E(BOND)=2932.314 E(ANGL)=2648.584 | | E(DIHE)=4109.339 E(IMPR)=556.120 E(VDW )=324.027 E(ELEC)=-24784.326 | | E(HARM)=0.000 E(CDIH)=18.776 E(NCS )=0.000 E(NOE )=119.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=235.880 E(kin)=95.278 temperature=4.409 | | Etotal =215.447 grad(E)=0.466 E(BOND)=58.948 E(ANGL)=71.513 | | E(DIHE)=7.614 E(IMPR)=44.711 E(VDW )=24.737 E(ELEC)=96.705 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=6.835 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 949910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950290 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5708.508 E(kin)=8658.027 temperature=400.691 | | Etotal =-14366.535 grad(E)=31.265 E(BOND)=2899.120 E(ANGL)=2555.394 | | E(DIHE)=4097.091 E(IMPR)=513.168 E(VDW )=420.327 E(ELEC)=-24961.958 | | E(HARM)=0.000 E(CDIH)=18.658 E(NCS )=0.000 E(NOE )=91.665 | | 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)=-5660.270 E(kin)=8659.482 temperature=400.759 | | Etotal =-14319.752 grad(E)=31.448 E(BOND)=2901.351 E(ANGL)=2593.198 | | E(DIHE)=4092.213 E(IMPR)=521.301 E(VDW )=407.295 E(ELEC)=-24954.583 | | E(HARM)=0.000 E(CDIH)=16.669 E(NCS )=0.000 E(NOE )=102.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.446 E(kin)=68.711 temperature=3.180 | | Etotal =73.992 grad(E)=0.397 E(BOND)=49.581 E(ANGL)=50.582 | | E(DIHE)=10.340 E(IMPR)=12.208 E(VDW )=38.676 E(ELEC)=30.708 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=7.846 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5506.843 E(kin)=8690.908 temperature=402.213 | | Etotal =-14197.751 grad(E)=31.579 E(BOND)=2916.833 E(ANGL)=2620.891 | | E(DIHE)=4100.776 E(IMPR)=538.711 E(VDW )=365.661 E(ELEC)=-24869.454 | | E(HARM)=0.000 E(CDIH)=17.723 E(NCS )=0.000 E(NOE )=111.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=228.168 E(kin)=88.810 temperature=4.110 | | Etotal =202.066 grad(E)=0.452 E(BOND)=56.624 E(ANGL)=67.847 | | E(DIHE)=12.480 E(IMPR)=37.110 E(VDW )=52.794 E(ELEC)=111.330 | | E(HARM)=0.000 E(CDIH)=4.691 E(NCS )=0.000 E(NOE )=11.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 950986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5808.703 E(kin)=8690.730 temperature=402.205 | | Etotal =-14499.433 grad(E)=31.160 E(BOND)=2859.177 E(ANGL)=2580.390 | | E(DIHE)=4090.753 E(IMPR)=511.467 E(VDW )=269.192 E(ELEC)=-24938.133 | | E(HARM)=0.000 E(CDIH)=22.151 E(NCS )=0.000 E(NOE )=105.570 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5757.564 E(kin)=8656.273 temperature=400.610 | | Etotal =-14413.837 grad(E)=31.372 E(BOND)=2882.145 E(ANGL)=2578.200 | | E(DIHE)=4107.252 E(IMPR)=512.573 E(VDW )=317.517 E(ELEC)=-24936.625 | | E(HARM)=0.000 E(CDIH)=19.991 E(NCS )=0.000 E(NOE )=105.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.377 E(kin)=56.127 temperature=2.598 | | Etotal =67.999 grad(E)=0.336 E(BOND)=36.670 E(ANGL)=49.105 | | E(DIHE)=13.221 E(IMPR)=9.894 E(VDW )=54.863 E(ELEC)=26.922 | | E(HARM)=0.000 E(CDIH)=4.120 E(NCS )=0.000 E(NOE )=7.500 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5590.417 E(kin)=8679.363 temperature=401.679 | | Etotal =-14269.780 grad(E)=31.510 E(BOND)=2905.270 E(ANGL)=2606.660 | | E(DIHE)=4102.935 E(IMPR)=529.998 E(VDW )=349.613 E(ELEC)=-24891.845 | | E(HARM)=0.000 E(CDIH)=18.479 E(NCS )=0.000 E(NOE )=109.110 | | 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 150 steps ----------------------- | E(kin)+E(total)=221.680 E(kin)=81.085 temperature=3.753 | | Etotal =197.833 grad(E)=0.428 E(BOND)=53.415 E(ANGL)=65.404 | | E(DIHE)=13.093 E(IMPR)=33.205 E(VDW )=58.108 E(ELEC)=97.504 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=10.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 952729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5913.373 E(kin)=8719.520 temperature=403.537 | | Etotal =-14632.893 grad(E)=30.995 E(BOND)=2883.355 E(ANGL)=2562.130 | | E(DIHE)=4044.332 E(IMPR)=511.087 E(VDW )=427.872 E(ELEC)=-25181.717 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=112.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5888.245 E(kin)=8656.286 temperature=400.611 | | Etotal =-14544.531 grad(E)=31.256 E(BOND)=2865.626 E(ANGL)=2580.434 | | E(DIHE)=4089.442 E(IMPR)=507.925 E(VDW )=348.162 E(ELEC)=-25057.570 | | E(HARM)=0.000 E(CDIH)=15.190 E(NCS )=0.000 E(NOE )=106.261 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.702 E(kin)=49.733 temperature=2.302 | | Etotal =48.833 grad(E)=0.154 E(BOND)=41.541 E(ANGL)=39.233 | | E(DIHE)=18.878 E(IMPR)=14.337 E(VDW )=54.558 E(ELEC)=69.464 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=10.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5664.874 E(kin)=8673.594 temperature=401.412 | | Etotal =-14338.468 grad(E)=31.447 E(BOND)=2895.359 E(ANGL)=2600.104 | | E(DIHE)=4099.561 E(IMPR)=524.480 E(VDW )=349.250 E(ELEC)=-24933.276 | | E(HARM)=0.000 E(CDIH)=17.657 E(NCS )=0.000 E(NOE )=108.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=231.751 E(kin)=75.162 temperature=3.478 | | Etotal =210.009 grad(E)=0.395 E(BOND)=53.535 E(ANGL)=61.008 | | E(DIHE)=15.868 E(IMPR)=31.139 E(VDW )=57.245 E(ELEC)=116.131 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=10.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.01344 -0.00337 -0.02408 ang. mom. [amu A/ps] : 146466.33405 -70064.82203 -88858.46170 kin. ener. [Kcal/mol] : 0.33424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-6302.691 E(kin)=8105.035 temperature=375.099 | | Etotal =-14407.725 grad(E)=30.797 E(BOND)=2826.891 E(ANGL)=2639.325 | | E(DIHE)=4044.332 E(IMPR)=715.523 E(VDW )=427.872 E(ELEC)=-25181.717 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=112.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6845.441 E(kin)=8103.945 temperature=375.049 | | Etotal =-14949.386 grad(E)=30.608 E(BOND)=2780.886 E(ANGL)=2412.897 | | E(DIHE)=4109.449 E(IMPR)=529.426 E(VDW )=359.567 E(ELEC)=-25278.589 | | E(HARM)=0.000 E(CDIH)=15.792 E(NCS )=0.000 E(NOE )=121.185 | | 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)=-6630.643 E(kin)=8170.324 temperature=378.121 | | Etotal =-14800.967 grad(E)=30.649 E(BOND)=2796.933 E(ANGL)=2481.774 | | E(DIHE)=4099.805 E(IMPR)=560.301 E(VDW )=351.857 E(ELEC)=-25215.843 | | E(HARM)=0.000 E(CDIH)=14.772 E(NCS )=0.000 E(NOE )=109.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.402 E(kin)=56.613 temperature=2.620 | | Etotal =154.537 grad(E)=0.208 E(BOND)=40.707 E(ANGL)=56.934 | | E(DIHE)=21.381 E(IMPR)=44.375 E(VDW )=35.693 E(ELEC)=37.529 | | E(HARM)=0.000 E(CDIH)=3.422 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 | ------------------------------------------------------------------------------- NBONDS: found 953589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7088.645 E(kin)=8077.453 temperature=373.823 | | Etotal =-15166.097 grad(E)=30.111 E(BOND)=2826.608 E(ANGL)=2375.572 | | E(DIHE)=4108.723 E(IMPR)=544.710 E(VDW )=480.027 E(ELEC)=-25613.139 | | E(HARM)=0.000 E(CDIH)=17.516 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6962.224 E(kin)=8130.669 temperature=376.285 | | Etotal =-15092.893 grad(E)=30.361 E(BOND)=2759.818 E(ANGL)=2439.926 | | E(DIHE)=4114.475 E(IMPR)=521.758 E(VDW )=422.393 E(ELEC)=-25472.965 | | E(HARM)=0.000 E(CDIH)=17.014 E(NCS )=0.000 E(NOE )=104.688 | | 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)=67.105 E(kin)=48.953 temperature=2.266 | | Etotal =79.388 grad(E)=0.198 E(BOND)=46.788 E(ANGL)=42.455 | | E(DIHE)=6.690 E(IMPR)=14.945 E(VDW )=59.494 E(ELEC)=91.651 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=10.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6796.434 E(kin)=8150.497 temperature=377.203 | | Etotal =-14946.930 grad(E)=30.505 E(BOND)=2778.376 E(ANGL)=2460.850 | | E(DIHE)=4107.140 E(IMPR)=541.029 E(VDW )=387.125 E(ELEC)=-25344.404 | | E(HARM)=0.000 E(CDIH)=15.893 E(NCS )=0.000 E(NOE )=107.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.005 E(kin)=56.514 temperature=2.615 | | Etotal =190.781 grad(E)=0.249 E(BOND)=47.618 E(ANGL)=54.403 | | E(DIHE)=17.457 E(IMPR)=38.310 E(VDW )=60.420 E(ELEC)=146.397 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=9.253 | | 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 954033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7082.541 E(kin)=8177.261 temperature=378.442 | | Etotal =-15259.802 grad(E)=30.111 E(BOND)=2773.097 E(ANGL)=2433.681 | | E(DIHE)=4081.390 E(IMPR)=493.116 E(VDW )=474.340 E(ELEC)=-25647.939 | | E(HARM)=0.000 E(CDIH)=18.803 E(NCS )=0.000 E(NOE )=113.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7097.249 E(kin)=8105.875 temperature=375.138 | | Etotal =-15203.124 grad(E)=30.201 E(BOND)=2747.442 E(ANGL)=2431.897 | | E(DIHE)=4102.446 E(IMPR)=517.916 E(VDW )=441.720 E(ELEC)=-25575.414 | | E(HARM)=0.000 E(CDIH)=17.293 E(NCS )=0.000 E(NOE )=113.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.317 E(kin)=39.983 temperature=1.850 | | Etotal =39.409 grad(E)=0.171 E(BOND)=37.429 E(ANGL)=43.331 | | E(DIHE)=11.970 E(IMPR)=14.019 E(VDW )=19.287 E(ELEC)=39.223 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6896.705 E(kin)=8135.623 temperature=376.515 | | Etotal =-15032.328 grad(E)=30.404 E(BOND)=2768.064 E(ANGL)=2451.199 | | E(DIHE)=4105.575 E(IMPR)=533.325 E(VDW )=405.324 E(ELEC)=-25421.407 | | E(HARM)=0.000 E(CDIH)=16.360 E(NCS )=0.000 E(NOE )=109.233 | | 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 150 steps ----------------------- | E(kin)+E(total)=223.922 E(kin)=55.718 temperature=2.579 | | Etotal =198.414 grad(E)=0.267 E(BOND)=46.811 E(ANGL)=52.776 | | E(DIHE)=15.994 E(IMPR)=34.098 E(VDW )=56.746 E(ELEC)=163.279 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=9.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7134.249 E(kin)=8048.077 temperature=372.463 | | Etotal =-15182.326 grad(E)=30.207 E(BOND)=2760.870 E(ANGL)=2428.873 | | E(DIHE)=4128.860 E(IMPR)=512.135 E(VDW )=418.002 E(ELEC)=-25563.278 | | E(HARM)=0.000 E(CDIH)=16.266 E(NCS )=0.000 E(NOE )=115.946 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7118.081 E(kin)=8106.693 temperature=375.176 | | Etotal =-15224.775 grad(E)=30.114 E(BOND)=2745.861 E(ANGL)=2427.503 | | E(DIHE)=4105.958 E(IMPR)=514.828 E(VDW )=475.519 E(ELEC)=-25622.716 | | E(HARM)=0.000 E(CDIH)=16.075 E(NCS )=0.000 E(NOE )=112.198 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.699 E(kin)=34.275 temperature=1.586 | | Etotal =33.990 grad(E)=0.118 E(BOND)=35.548 E(ANGL)=33.051 | | E(DIHE)=15.033 E(IMPR)=16.704 E(VDW )=42.557 E(ELEC)=44.978 | | E(HARM)=0.000 E(CDIH)=3.890 E(NCS )=0.000 E(NOE )=5.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6952.049 E(kin)=8128.390 temperature=376.180 | | Etotal =-15080.440 grad(E)=30.331 E(BOND)=2762.514 E(ANGL)=2445.275 | | E(DIHE)=4105.671 E(IMPR)=528.701 E(VDW )=422.872 E(ELEC)=-25471.735 | | E(HARM)=0.000 E(CDIH)=16.289 E(NCS )=0.000 E(NOE )=109.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.463 E(kin)=52.716 temperature=2.440 | | Etotal =191.727 grad(E)=0.270 E(BOND)=45.297 E(ANGL)=49.673 | | E(DIHE)=15.760 E(IMPR)=31.716 E(VDW )=61.577 E(ELEC)=167.628 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=8.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.02175 0.01185 0.00417 ang. mom. [amu A/ps] : 5721.22828 -35850.98818-184314.09270 kin. ener. [Kcal/mol] : 0.27321 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-7507.941 E(kin)=7451.001 temperature=344.830 | | Etotal =-14958.942 grad(E)=30.111 E(BOND)=2706.382 E(ANGL)=2501.890 | | E(DIHE)=4128.860 E(IMPR)=716.990 E(VDW )=418.002 E(ELEC)=-25563.278 | | E(HARM)=0.000 E(CDIH)=16.266 E(NCS )=0.000 E(NOE )=115.946 | | 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 958003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8119.781 E(kin)=7565.960 temperature=350.151 | | Etotal =-15685.741 grad(E)=29.035 E(BOND)=2688.094 E(ANGL)=2303.573 | | E(DIHE)=4081.422 E(IMPR)=538.355 E(VDW )=477.516 E(ELEC)=-25901.564 | | E(HARM)=0.000 E(CDIH)=17.959 E(NCS )=0.000 E(NOE )=108.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7850.666 E(kin)=7638.761 temperature=353.520 | | Etotal =-15489.426 grad(E)=29.334 E(BOND)=2658.580 E(ANGL)=2344.057 | | E(DIHE)=4115.022 E(IMPR)=561.156 E(VDW )=447.521 E(ELEC)=-25738.188 | | E(HARM)=0.000 E(CDIH)=15.659 E(NCS )=0.000 E(NOE )=106.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=203.988 E(kin)=53.713 temperature=2.486 | | Etotal =189.523 grad(E)=0.299 E(BOND)=52.444 E(ANGL)=43.403 | | E(DIHE)=11.871 E(IMPR)=38.801 E(VDW )=24.445 E(ELEC)=133.185 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=5.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8343.358 E(kin)=7586.498 temperature=351.101 | | Etotal =-15929.856 grad(E)=28.750 E(BOND)=2624.971 E(ANGL)=2263.860 | | E(DIHE)=4137.444 E(IMPR)=532.205 E(VDW )=529.345 E(ELEC)=-26123.637 | | E(HARM)=0.000 E(CDIH)=11.709 E(NCS )=0.000 E(NOE )=94.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8193.526 E(kin)=7590.458 temperature=351.285 | | Etotal =-15783.984 grad(E)=29.019 E(BOND)=2620.487 E(ANGL)=2309.858 | | E(DIHE)=4127.451 E(IMPR)=520.100 E(VDW )=460.890 E(ELEC)=-25938.922 | | E(HARM)=0.000 E(CDIH)=13.945 E(NCS )=0.000 E(NOE )=102.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.147 E(kin)=36.165 temperature=1.674 | | Etotal =94.264 grad(E)=0.196 E(BOND)=32.718 E(ANGL)=34.604 | | E(DIHE)=16.158 E(IMPR)=12.470 E(VDW )=21.286 E(ELEC)=84.266 | | E(HARM)=0.000 E(CDIH)=2.977 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8022.096 E(kin)=7614.609 temperature=352.402 | | Etotal =-15636.705 grad(E)=29.177 E(BOND)=2639.534 E(ANGL)=2326.958 | | E(DIHE)=4121.237 E(IMPR)=540.628 E(VDW )=454.205 E(ELEC)=-25838.555 | | E(HARM)=0.000 E(CDIH)=14.802 E(NCS )=0.000 E(NOE )=104.487 | | 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 100 steps ----------------------- | E(kin)+E(total)=230.419 E(kin)=51.767 temperature=2.396 | | Etotal =209.984 grad(E)=0.298 E(BOND)=47.678 E(ANGL)=42.814 | | E(DIHE)=15.480 E(IMPR)=35.382 E(VDW )=23.875 E(ELEC)=149.977 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=6.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8416.147 E(kin)=7587.130 temperature=351.130 | | Etotal =-16003.277 grad(E)=28.804 E(BOND)=2615.763 E(ANGL)=2239.582 | | E(DIHE)=4104.611 E(IMPR)=514.074 E(VDW )=594.640 E(ELEC)=-26193.118 | | E(HARM)=0.000 E(CDIH)=14.050 E(NCS )=0.000 E(NOE )=107.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8413.920 E(kin)=7571.826 temperature=350.422 | | Etotal =-15985.746 grad(E)=28.841 E(BOND)=2596.770 E(ANGL)=2280.963 | | E(DIHE)=4121.693 E(IMPR)=497.078 E(VDW )=528.422 E(ELEC)=-26131.608 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=105.433 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.703 E(kin)=41.631 temperature=1.927 | | Etotal =52.214 grad(E)=0.169 E(BOND)=34.772 E(ANGL)=32.070 | | E(DIHE)=14.962 E(IMPR)=16.332 E(VDW )=42.452 E(ELEC)=42.786 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8152.704 E(kin)=7600.348 temperature=351.742 | | Etotal =-15753.052 grad(E)=29.065 E(BOND)=2625.279 E(ANGL)=2311.626 | | E(DIHE)=4121.389 E(IMPR)=526.111 E(VDW )=478.944 E(ELEC)=-25936.239 | | E(HARM)=0.000 E(CDIH)=15.036 E(NCS )=0.000 E(NOE )=104.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=264.856 E(kin)=52.640 temperature=2.436 | | Etotal =239.536 grad(E)=0.306 E(BOND)=48.217 E(ANGL)=45.110 | | E(DIHE)=15.311 E(IMPR)=36.674 E(VDW )=46.955 E(ELEC)=186.253 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 964375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8475.173 E(kin)=7713.283 temperature=356.969 | | Etotal =-16188.456 grad(E)=28.456 E(BOND)=2552.145 E(ANGL)=2218.080 | | E(DIHE)=4115.228 E(IMPR)=506.355 E(VDW )=678.173 E(ELEC)=-26383.522 | | E(HARM)=0.000 E(CDIH)=17.594 E(NCS )=0.000 E(NOE )=107.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8456.887 E(kin)=7572.895 temperature=350.472 | | Etotal =-16029.782 grad(E)=28.792 E(BOND)=2594.947 E(ANGL)=2273.496 | | E(DIHE)=4118.493 E(IMPR)=522.947 E(VDW )=661.404 E(ELEC)=-26318.203 | | E(HARM)=0.000 E(CDIH)=14.753 E(NCS )=0.000 E(NOE )=102.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.637 E(kin)=45.051 temperature=2.085 | | Etotal =46.009 grad(E)=0.153 E(BOND)=40.053 E(ANGL)=30.389 | | E(DIHE)=14.364 E(IMPR)=10.438 E(VDW )=43.453 E(ELEC)=57.172 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=4.129 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8228.749 E(kin)=7593.485 temperature=351.425 | | Etotal =-15822.234 grad(E)=28.997 E(BOND)=2617.696 E(ANGL)=2302.093 | | E(DIHE)=4120.665 E(IMPR)=525.320 E(VDW )=524.559 E(ELEC)=-26031.730 | | E(HARM)=0.000 E(CDIH)=14.965 E(NCS )=0.000 E(NOE )=104.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=264.665 E(kin)=52.220 temperature=2.417 | | Etotal =240.668 grad(E)=0.300 E(BOND)=48.138 E(ANGL)=45.052 | | E(DIHE)=15.132 E(IMPR)=32.216 E(VDW )=91.475 E(ELEC)=232.788 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=6.105 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.00820 0.00666 0.02276 ang. mom. [amu A/ps] :-260979.33628-209779.63824-200172.26473 kin. ener. [Kcal/mol] : 0.27273 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-8853.047 E(kin)=7109.965 temperature=329.047 | | Etotal =-15963.013 grad(E)=28.516 E(BOND)=2505.110 E(ANGL)=2288.016 | | E(DIHE)=4115.228 E(IMPR)=708.897 E(VDW )=678.173 E(ELEC)=-26383.522 | | E(HARM)=0.000 E(CDIH)=17.594 E(NCS )=0.000 E(NOE )=107.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9495.580 E(kin)=7043.279 temperature=325.961 | | Etotal =-16538.859 grad(E)=27.869 E(BOND)=2491.053 E(ANGL)=2126.363 | | E(DIHE)=4144.548 E(IMPR)=518.501 E(VDW )=647.681 E(ELEC)=-26593.831 | | E(HARM)=0.000 E(CDIH)=17.126 E(NCS )=0.000 E(NOE )=109.701 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9212.426 E(kin)=7100.272 temperature=328.599 | | Etotal =-16312.698 grad(E)=28.318 E(BOND)=2499.317 E(ANGL)=2216.495 | | E(DIHE)=4139.808 E(IMPR)=556.921 E(VDW )=639.276 E(ELEC)=-26480.127 | | E(HARM)=0.000 E(CDIH)=13.428 E(NCS )=0.000 E(NOE )=102.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=197.227 E(kin)=38.110 temperature=1.764 | | Etotal =181.919 grad(E)=0.274 E(BOND)=27.024 E(ANGL)=52.051 | | E(DIHE)=9.679 E(IMPR)=41.210 E(VDW )=24.315 E(ELEC)=83.281 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=7.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 970690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9644.767 E(kin)=7057.438 temperature=326.616 | | Etotal =-16702.204 grad(E)=27.799 E(BOND)=2491.822 E(ANGL)=2110.817 | | E(DIHE)=4125.327 E(IMPR)=526.282 E(VDW )=680.164 E(ELEC)=-26735.455 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=90.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9592.594 E(kin)=7040.968 temperature=325.854 | | Etotal =-16633.562 grad(E)=27.951 E(BOND)=2460.479 E(ANGL)=2151.949 | | E(DIHE)=4125.509 E(IMPR)=514.311 E(VDW )=683.239 E(ELEC)=-26685.707 | | E(HARM)=0.000 E(CDIH)=12.923 E(NCS )=0.000 E(NOE )=103.735 | | 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)=48.580 E(kin)=36.247 temperature=1.678 | | Etotal =52.954 grad(E)=0.247 E(BOND)=34.925 E(ANGL)=33.243 | | E(DIHE)=9.284 E(IMPR)=12.932 E(VDW )=16.819 E(ELEC)=46.092 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=6.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9402.510 E(kin)=7070.620 temperature=327.227 | | Etotal =-16473.130 grad(E)=28.135 E(BOND)=2479.898 E(ANGL)=2184.222 | | E(DIHE)=4132.659 E(IMPR)=535.616 E(VDW )=661.258 E(ELEC)=-26582.917 | | E(HARM)=0.000 E(CDIH)=13.175 E(NCS )=0.000 E(NOE )=102.960 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=238.246 E(kin)=47.564 temperature=2.201 | | Etotal =209.016 grad(E)=0.319 E(BOND)=36.771 E(ANGL)=54.303 | | E(DIHE)=11.876 E(IMPR)=37.238 E(VDW )=30.335 E(ELEC)=122.865 | | E(HARM)=0.000 E(CDIH)=2.972 E(NCS )=0.000 E(NOE )=7.128 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 972598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9731.693 E(kin)=7007.836 temperature=324.321 | | Etotal =-16739.529 grad(E)=27.795 E(BOND)=2480.616 E(ANGL)=2134.924 | | E(DIHE)=4117.005 E(IMPR)=486.707 E(VDW )=815.830 E(ELEC)=-26902.173 | | E(HARM)=0.000 E(CDIH)=16.550 E(NCS )=0.000 E(NOE )=111.013 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9706.590 E(kin)=7032.204 temperature=325.449 | | Etotal =-16738.793 grad(E)=27.842 E(BOND)=2447.752 E(ANGL)=2140.887 | | E(DIHE)=4122.253 E(IMPR)=505.532 E(VDW )=680.102 E(ELEC)=-26752.635 | | E(HARM)=0.000 E(CDIH)=12.600 E(NCS )=0.000 E(NOE )=104.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.053 E(kin)=32.007 temperature=1.481 | | Etotal =38.054 grad(E)=0.122 E(BOND)=32.315 E(ANGL)=23.837 | | E(DIHE)=12.313 E(IMPR)=13.746 E(VDW )=50.115 E(ELEC)=61.334 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=6.869 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9503.870 E(kin)=7057.815 temperature=326.634 | | Etotal =-16561.684 grad(E)=28.037 E(BOND)=2469.183 E(ANGL)=2169.777 | | E(DIHE)=4129.190 E(IMPR)=525.588 E(VDW )=667.539 E(ELEC)=-26639.490 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=103.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=242.344 E(kin)=46.665 temperature=2.160 | | Etotal =212.819 grad(E)=0.303 E(BOND)=38.459 E(ANGL)=50.720 | | E(DIHE)=12.986 E(IMPR)=34.475 E(VDW )=39.110 E(ELEC)=133.112 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=7.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9778.610 E(kin)=7070.446 temperature=327.218 | | Etotal =-16849.056 grad(E)=27.687 E(BOND)=2421.350 E(ANGL)=2132.649 | | E(DIHE)=4093.507 E(IMPR)=529.163 E(VDW )=797.410 E(ELEC)=-26933.287 | | E(HARM)=0.000 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=99.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9751.382 E(kin)=7030.058 temperature=325.349 | | Etotal =-16781.440 grad(E)=27.785 E(BOND)=2456.974 E(ANGL)=2138.039 | | E(DIHE)=4121.450 E(IMPR)=511.179 E(VDW )=768.234 E(ELEC)=-26900.185 | | E(HARM)=0.000 E(CDIH)=14.251 E(NCS )=0.000 E(NOE )=108.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.324 E(kin)=23.330 temperature=1.080 | | Etotal =25.031 grad(E)=0.064 E(BOND)=26.000 E(ANGL)=24.011 | | E(DIHE)=12.433 E(IMPR)=21.723 E(VDW )=25.938 E(ELEC)=36.460 | | E(HARM)=0.000 E(CDIH)=3.315 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 200 steps ----------------------------- | E(kin)+E(total)=-9565.748 E(kin)=7050.875 temperature=326.313 | | Etotal =-16616.623 grad(E)=27.974 E(BOND)=2466.131 E(ANGL)=2161.842 | | E(DIHE)=4127.255 E(IMPR)=521.986 E(VDW )=692.713 E(ELEC)=-26704.664 | | E(HARM)=0.000 E(CDIH)=13.300 E(NCS )=0.000 E(NOE )=104.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=235.739 E(kin)=43.747 temperature=2.025 | | Etotal =207.799 grad(E)=0.286 E(BOND)=36.143 E(ANGL)=47.565 | | E(DIHE)=13.280 E(IMPR)=32.377 E(VDW )=56.715 E(ELEC)=162.371 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=7.655 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.01592 -0.01671 -0.00124 ang. mom. [amu A/ps] : 142400.08130 159202.93485 34258.75097 kin. ener. [Kcal/mol] : 0.23138 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-10138.256 E(kin)=6482.494 temperature=300.008 | | Etotal =-16620.750 grad(E)=27.823 E(BOND)=2373.711 E(ANGL)=2200.963 | | E(DIHE)=4093.507 E(IMPR)=736.794 E(VDW )=797.410 E(ELEC)=-26933.287 | | E(HARM)=0.000 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=99.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10685.311 E(kin)=6597.742 temperature=305.342 | | Etotal =-17283.053 grad(E)=27.067 E(BOND)=2331.312 E(ANGL)=1987.886 | | E(DIHE)=4143.294 E(IMPR)=495.990 E(VDW )=753.521 E(ELEC)=-27114.332 | | E(HARM)=0.000 E(CDIH)=17.199 E(NCS )=0.000 E(NOE )=102.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10460.674 E(kin)=6551.799 temperature=303.216 | | Etotal =-17012.474 grad(E)=27.471 E(BOND)=2378.827 E(ANGL)=2094.203 | | E(DIHE)=4119.954 E(IMPR)=529.377 E(VDW )=741.589 E(ELEC)=-27004.594 | | E(HARM)=0.000 E(CDIH)=14.141 E(NCS )=0.000 E(NOE )=114.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.018 E(kin)=43.427 temperature=2.010 | | Etotal =147.440 grad(E)=0.258 E(BOND)=29.431 E(ANGL)=39.774 | | E(DIHE)=9.531 E(IMPR)=51.195 E(VDW )=26.470 E(ELEC)=59.358 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=8.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10924.108 E(kin)=6497.838 temperature=300.718 | | Etotal =-17421.946 grad(E)=26.628 E(BOND)=2332.981 E(ANGL)=2042.999 | | E(DIHE)=4126.498 E(IMPR)=516.905 E(VDW )=736.523 E(ELEC)=-27271.472 | | E(HARM)=0.000 E(CDIH)=14.774 E(NCS )=0.000 E(NOE )=78.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10807.639 E(kin)=6508.593 temperature=301.216 | | Etotal =-17316.232 grad(E)=27.099 E(BOND)=2337.873 E(ANGL)=2022.884 | | E(DIHE)=4149.427 E(IMPR)=491.649 E(VDW )=765.816 E(ELEC)=-27195.225 | | E(HARM)=0.000 E(CDIH)=12.735 E(NCS )=0.000 E(NOE )=98.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.210 E(kin)=39.898 temperature=1.846 | | Etotal =68.169 grad(E)=0.200 E(BOND)=29.634 E(ANGL)=39.172 | | E(DIHE)=12.210 E(IMPR)=17.199 E(VDW )=32.465 E(ELEC)=41.764 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=9.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10634.157 E(kin)=6530.196 temperature=302.216 | | Etotal =-17164.353 grad(E)=27.285 E(BOND)=2358.350 E(ANGL)=2058.543 | | E(DIHE)=4134.690 E(IMPR)=510.513 E(VDW )=753.702 E(ELEC)=-27099.909 | | E(HARM)=0.000 E(CDIH)=13.438 E(NCS )=0.000 E(NOE )=106.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.564 E(kin)=46.963 temperature=2.173 | | Etotal =190.421 grad(E)=0.297 E(BOND)=35.937 E(ANGL)=53.196 | | E(DIHE)=18.361 E(IMPR)=42.594 E(VDW )=32.001 E(ELEC)=108.254 | | E(HARM)=0.000 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=11.800 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 979223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10901.910 E(kin)=6495.541 temperature=300.612 | | Etotal =-17397.451 grad(E)=27.235 E(BOND)=2350.369 E(ANGL)=2042.116 | | E(DIHE)=4161.600 E(IMPR)=468.382 E(VDW )=811.832 E(ELEC)=-27329.465 | | E(HARM)=0.000 E(CDIH)=10.464 E(NCS )=0.000 E(NOE )=87.252 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10890.102 E(kin)=6480.470 temperature=299.915 | | Etotal =-17370.572 grad(E)=27.056 E(BOND)=2330.388 E(ANGL)=2043.654 | | E(DIHE)=4149.113 E(IMPR)=480.639 E(VDW )=805.580 E(ELEC)=-27287.740 | | E(HARM)=0.000 E(CDIH)=11.656 E(NCS )=0.000 E(NOE )=96.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.287 E(kin)=38.228 temperature=1.769 | | Etotal =43.768 grad(E)=0.266 E(BOND)=33.408 E(ANGL)=24.948 | | E(DIHE)=10.241 E(IMPR)=19.132 E(VDW )=33.232 E(ELEC)=23.921 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=7.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10719.472 E(kin)=6513.621 temperature=301.449 | | Etotal =-17233.093 grad(E)=27.209 E(BOND)=2349.029 E(ANGL)=2053.580 | | E(DIHE)=4139.498 E(IMPR)=500.555 E(VDW )=770.995 E(ELEC)=-27162.519 | | E(HARM)=0.000 E(CDIH)=12.844 E(NCS )=0.000 E(NOE )=102.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.803 E(kin)=50.070 temperature=2.317 | | Etotal =185.101 grad(E)=0.306 E(BOND)=37.507 E(ANGL)=46.295 | | E(DIHE)=17.491 E(IMPR)=39.113 E(VDW )=40.607 E(ELEC)=125.870 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=11.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 981185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10955.352 E(kin)=6534.789 temperature=302.428 | | Etotal =-17490.141 grad(E)=27.074 E(BOND)=2300.952 E(ANGL)=2056.581 | | E(DIHE)=4138.495 E(IMPR)=482.650 E(VDW )=768.332 E(ELEC)=-27359.916 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=113.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10947.076 E(kin)=6490.720 temperature=300.389 | | Etotal =-17437.796 grad(E)=26.995 E(BOND)=2329.022 E(ANGL)=2034.231 | | E(DIHE)=4158.676 E(IMPR)=495.738 E(VDW )=814.144 E(ELEC)=-27381.957 | | E(HARM)=0.000 E(CDIH)=11.347 E(NCS )=0.000 E(NOE )=101.002 | | 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)=14.007 E(kin)=37.856 temperature=1.752 | | Etotal =36.472 grad(E)=0.178 E(BOND)=37.495 E(ANGL)=20.560 | | E(DIHE)=9.169 E(IMPR)=13.472 E(VDW )=20.744 E(ELEC)=23.564 | | E(HARM)=0.000 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=7.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10776.373 E(kin)=6507.896 temperature=301.184 | | Etotal =-17284.269 grad(E)=27.155 E(BOND)=2344.028 E(ANGL)=2048.743 | | E(DIHE)=4144.292 E(IMPR)=499.351 E(VDW )=781.782 E(ELEC)=-27217.379 | | E(HARM)=0.000 E(CDIH)=12.470 E(NCS )=0.000 E(NOE )=102.444 | | 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 200 steps ----------------------- | E(kin)+E(total)=208.345 E(kin)=48.341 temperature=2.237 | | Etotal =184.082 grad(E)=0.295 E(BOND)=38.491 E(ANGL)=42.229 | | E(DIHE)=17.873 E(IMPR)=34.599 E(VDW )=41.150 E(ELEC)=145.086 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=10.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : -0.02136 -0.00643 -0.00029 ang. mom. [amu A/ps] : -41362.46751-100370.61499 164305.23662 kin. ener. [Kcal/mol] : 0.21566 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-11483.231 E(kin)=5821.332 temperature=269.410 | | Etotal =-17304.564 grad(E)=27.362 E(BOND)=2258.191 E(ANGL)=2126.653 | | E(DIHE)=4138.495 E(IMPR)=640.917 E(VDW )=768.332 E(ELEC)=-27359.916 | | E(HARM)=0.000 E(CDIH)=8.883 E(NCS )=0.000 E(NOE )=113.881 | | 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 983500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12042.939 E(kin)=5957.761 temperature=275.724 | | Etotal =-18000.700 grad(E)=26.305 E(BOND)=2240.192 E(ANGL)=1863.358 | | E(DIHE)=4165.572 E(IMPR)=460.561 E(VDW )=756.590 E(ELEC)=-27593.921 | | E(HARM)=0.000 E(CDIH)=8.867 E(NCS )=0.000 E(NOE )=98.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11763.647 E(kin)=6013.037 temperature=278.282 | | Etotal =-17776.684 grad(E)=26.421 E(BOND)=2249.695 E(ANGL)=1926.280 | | E(DIHE)=4163.148 E(IMPR)=485.180 E(VDW )=799.779 E(ELEC)=-27511.789 | | E(HARM)=0.000 E(CDIH)=10.968 E(NCS )=0.000 E(NOE )=100.054 | | 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)=174.156 E(kin)=36.908 temperature=1.708 | | Etotal =172.975 grad(E)=0.251 E(BOND)=24.624 E(ANGL)=51.023 | | E(DIHE)=10.127 E(IMPR)=39.453 E(VDW )=38.102 E(ELEC)=114.719 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=3.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 984592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12157.663 E(kin)=5950.985 temperature=275.410 | | Etotal =-18108.649 grad(E)=25.798 E(BOND)=2207.102 E(ANGL)=1908.136 | | E(DIHE)=4174.225 E(IMPR)=421.544 E(VDW )=831.095 E(ELEC)=-27743.299 | | E(HARM)=0.000 E(CDIH)=13.015 E(NCS )=0.000 E(NOE )=79.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12125.753 E(kin)=5954.776 temperature=275.586 | | Etotal =-18080.530 grad(E)=26.054 E(BOND)=2218.821 E(ANGL)=1867.491 | | E(DIHE)=4165.548 E(IMPR)=440.317 E(VDW )=800.282 E(ELEC)=-27676.988 | | E(HARM)=0.000 E(CDIH)=10.655 E(NCS )=0.000 E(NOE )=93.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.354 E(kin)=40.303 temperature=1.865 | | Etotal =57.752 grad(E)=0.295 E(BOND)=27.266 E(ANGL)=27.473 | | E(DIHE)=8.885 E(IMPR)=12.405 E(VDW )=19.350 E(ELEC)=46.952 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=8.100 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11944.700 E(kin)=5983.907 temperature=276.934 | | Etotal =-17928.607 grad(E)=26.238 E(BOND)=2234.258 E(ANGL)=1896.885 | | E(DIHE)=4164.348 E(IMPR)=462.748 E(VDW )=800.030 E(ELEC)=-27594.388 | | E(HARM)=0.000 E(CDIH)=10.811 E(NCS )=0.000 E(NOE )=96.700 | | 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 100 steps ----------------------- | E(kin)+E(total)=221.618 E(kin)=48.393 temperature=2.240 | | Etotal =199.270 grad(E)=0.330 E(BOND)=30.219 E(ANGL)=50.429 | | E(DIHE)=9.602 E(IMPR)=36.856 E(VDW )=30.219 E(ELEC)=120.438 | | E(HARM)=0.000 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=7.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 985791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12195.668 E(kin)=5903.624 temperature=273.218 | | Etotal =-18099.292 grad(E)=25.960 E(BOND)=2243.763 E(ANGL)=1838.807 | | E(DIHE)=4157.363 E(IMPR)=436.306 E(VDW )=811.255 E(ELEC)=-27711.539 | | E(HARM)=0.000 E(CDIH)=12.818 E(NCS )=0.000 E(NOE )=111.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12172.069 E(kin)=5945.944 temperature=275.177 | | Etotal =-18118.013 grad(E)=25.987 E(BOND)=2202.874 E(ANGL)=1851.129 | | E(DIHE)=4170.810 E(IMPR)=455.741 E(VDW )=829.400 E(ELEC)=-27734.922 | | E(HARM)=0.000 E(CDIH)=11.721 E(NCS )=0.000 E(NOE )=95.235 | | 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)=20.783 E(kin)=40.174 temperature=1.859 | | Etotal =42.308 grad(E)=0.206 E(BOND)=26.658 E(ANGL)=32.879 | | E(DIHE)=9.363 E(IMPR)=15.380 E(VDW )=23.588 E(ELEC)=22.422 | | E(HARM)=0.000 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=6.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12020.490 E(kin)=5971.252 temperature=276.348 | | Etotal =-17991.742 grad(E)=26.154 E(BOND)=2223.797 E(ANGL)=1881.633 | | E(DIHE)=4166.502 E(IMPR)=460.413 E(VDW )=809.820 E(ELEC)=-27641.233 | | E(HARM)=0.000 E(CDIH)=11.115 E(NCS )=0.000 E(NOE )=96.211 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=210.654 E(kin)=49.188 temperature=2.276 | | Etotal =187.192 grad(E)=0.317 E(BOND)=32.627 E(ANGL)=50.210 | | E(DIHE)=9.998 E(IMPR)=31.549 E(VDW )=31.399 E(ELEC)=119.275 | | E(HARM)=0.000 E(CDIH)=2.724 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 987937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12354.953 E(kin)=5953.136 temperature=275.510 | | Etotal =-18308.089 grad(E)=25.847 E(BOND)=2171.201 E(ANGL)=1913.511 | | E(DIHE)=4157.375 E(IMPR)=468.520 E(VDW )=916.035 E(ELEC)=-28042.139 | | E(HARM)=0.000 E(CDIH)=12.298 E(NCS )=0.000 E(NOE )=95.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12253.952 E(kin)=5963.824 temperature=276.004 | | Etotal =-18217.775 grad(E)=25.875 E(BOND)=2202.671 E(ANGL)=1854.480 | | E(DIHE)=4155.343 E(IMPR)=446.982 E(VDW )=879.828 E(ELEC)=-27880.107 | | E(HARM)=0.000 E(CDIH)=11.799 E(NCS )=0.000 E(NOE )=111.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.452 E(kin)=24.262 temperature=1.123 | | Etotal =58.079 grad(E)=0.085 E(BOND)=23.448 E(ANGL)=19.384 | | E(DIHE)=9.152 E(IMPR)=20.510 E(VDW )=30.435 E(ELEC)=92.447 | | E(HARM)=0.000 E(CDIH)=3.139 E(NCS )=0.000 E(NOE )=9.161 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12078.855 E(kin)=5969.395 temperature=276.262 | | Etotal =-18048.250 grad(E)=26.084 E(BOND)=2218.515 E(ANGL)=1874.845 | | E(DIHE)=4163.712 E(IMPR)=457.055 E(VDW )=827.322 E(ELEC)=-27700.951 | | E(HARM)=0.000 E(CDIH)=11.286 E(NCS )=0.000 E(NOE )=99.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=209.914 E(kin)=44.409 temperature=2.055 | | Etotal =191.582 grad(E)=0.303 E(BOND)=31.930 E(ANGL)=46.075 | | E(DIHE)=10.920 E(IMPR)=29.757 E(VDW )=43.474 E(ELEC)=153.315 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=9.943 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.00407 0.00149 -0.03675 ang. mom. [amu A/ps] : 90402.39621 8157.52571 306682.93113 kin. ener. [Kcal/mol] : 0.59297 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-12652.793 E(kin)=5477.061 temperature=253.477 | | Etotal =-18129.853 grad(E)=26.270 E(BOND)=2131.748 E(ANGL)=1978.159 | | E(DIHE)=4157.375 E(IMPR)=621.561 E(VDW )=916.035 E(ELEC)=-28042.139 | | E(HARM)=0.000 E(CDIH)=12.298 E(NCS )=0.000 E(NOE )=95.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 991322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13326.196 E(kin)=5424.038 temperature=251.023 | | Etotal =-18750.234 grad(E)=25.070 E(BOND)=2122.569 E(ANGL)=1715.909 | | E(DIHE)=4164.581 E(IMPR)=430.465 E(VDW )=924.422 E(ELEC)=-28226.353 | | E(HARM)=0.000 E(CDIH)=9.559 E(NCS )=0.000 E(NOE )=108.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13094.507 E(kin)=5482.480 temperature=253.728 | | Etotal =-18576.987 grad(E)=25.375 E(BOND)=2112.838 E(ANGL)=1766.946 | | E(DIHE)=4162.387 E(IMPR)=457.469 E(VDW )=847.117 E(ELEC)=-28037.317 | | E(HARM)=0.000 E(CDIH)=9.969 E(NCS )=0.000 E(NOE )=103.604 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=196.447 E(kin)=52.209 temperature=2.416 | | Etotal =153.301 grad(E)=0.270 E(BOND)=28.108 E(ANGL)=54.761 | | E(DIHE)=6.195 E(IMPR)=43.136 E(VDW )=39.665 E(ELEC)=64.046 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=7.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 993329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13476.739 E(kin)=5400.554 temperature=249.936 | | Etotal =-18877.293 grad(E)=24.869 E(BOND)=2081.206 E(ANGL)=1761.626 | | E(DIHE)=4183.862 E(IMPR)=427.118 E(VDW )=1051.765 E(ELEC)=-28476.413 | | E(HARM)=0.000 E(CDIH)=7.426 E(NCS )=0.000 E(NOE )=86.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13415.000 E(kin)=5419.677 temperature=250.821 | | Etotal =-18834.678 grad(E)=24.994 E(BOND)=2090.800 E(ANGL)=1719.811 | | E(DIHE)=4174.827 E(IMPR)=429.911 E(VDW )=1024.347 E(ELEC)=-28376.594 | | E(HARM)=0.000 E(CDIH)=10.316 E(NCS )=0.000 E(NOE )=91.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.442 E(kin)=24.542 temperature=1.136 | | Etotal =43.863 grad(E)=0.124 E(BOND)=24.892 E(ANGL)=25.276 | | E(DIHE)=10.215 E(IMPR)=10.338 E(VDW )=41.911 E(ELEC)=78.691 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=6.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13254.753 E(kin)=5451.079 temperature=252.275 | | Etotal =-18705.832 grad(E)=25.185 E(BOND)=2101.819 E(ANGL)=1743.379 | | E(DIHE)=4168.607 E(IMPR)=443.690 E(VDW )=935.732 E(ELEC)=-28206.956 | | E(HARM)=0.000 E(CDIH)=10.142 E(NCS )=0.000 E(NOE )=97.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=214.388 E(kin)=51.479 temperature=2.382 | | Etotal =171.213 grad(E)=0.284 E(BOND)=28.745 E(ANGL)=48.726 | | E(DIHE)=10.490 E(IMPR)=34.259 E(VDW )=97.558 E(ELEC)=184.185 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=8.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 994657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13512.017 E(kin)=5436.371 temperature=251.594 | | Etotal =-18948.388 grad(E)=24.789 E(BOND)=2038.371 E(ANGL)=1722.327 | | E(DIHE)=4159.030 E(IMPR)=434.059 E(VDW )=963.458 E(ELEC)=-28370.706 | | E(HARM)=0.000 E(CDIH)=12.705 E(NCS )=0.000 E(NOE )=92.368 | | 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)=-13456.323 E(kin)=5407.635 temperature=250.264 | | Etotal =-18863.958 grad(E)=24.966 E(BOND)=2081.268 E(ANGL)=1736.156 | | E(DIHE)=4170.082 E(IMPR)=432.187 E(VDW )=1003.172 E(ELEC)=-28393.629 | | E(HARM)=0.000 E(CDIH)=10.084 E(NCS )=0.000 E(NOE )=96.722 | | 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)=21.831 E(kin)=30.825 temperature=1.427 | | Etotal =41.034 grad(E)=0.112 E(BOND)=21.834 E(ANGL)=26.752 | | E(DIHE)=6.970 E(IMPR)=13.624 E(VDW )=38.416 E(ELEC)=38.376 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=4.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13321.943 E(kin)=5436.597 temperature=251.604 | | Etotal =-18758.541 grad(E)=25.112 E(BOND)=2094.968 E(ANGL)=1740.971 | | E(DIHE)=4169.099 E(IMPR)=439.856 E(VDW )=958.212 E(ELEC)=-28269.180 | | E(HARM)=0.000 E(CDIH)=10.123 E(NCS )=0.000 E(NOE )=97.410 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.573 E(kin)=50.029 temperature=2.315 | | Etotal =160.188 grad(E)=0.262 E(BOND)=28.348 E(ANGL)=42.813 | | E(DIHE)=9.489 E(IMPR)=29.559 E(VDW )=88.587 E(ELEC)=175.644 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=7.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 996997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13524.779 E(kin)=5479.848 temperature=253.606 | | Etotal =-19004.627 grad(E)=24.942 E(BOND)=2072.135 E(ANGL)=1731.080 | | E(DIHE)=4145.477 E(IMPR)=424.578 E(VDW )=1005.502 E(ELEC)=-28495.178 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=101.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13516.484 E(kin)=5405.033 temperature=250.144 | | Etotal =-18921.516 grad(E)=24.922 E(BOND)=2076.479 E(ANGL)=1716.180 | | E(DIHE)=4168.488 E(IMPR)=434.766 E(VDW )=1015.644 E(ELEC)=-28437.713 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=94.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.051 E(kin)=35.831 temperature=1.658 | | Etotal =36.409 grad(E)=0.098 E(BOND)=23.866 E(ANGL)=24.626 | | E(DIHE)=11.035 E(IMPR)=14.145 E(VDW )=18.037 E(ELEC)=34.247 | | E(HARM)=0.000 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=3.894 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13370.578 E(kin)=5428.706 temperature=251.239 | | Etotal =-18799.285 grad(E)=25.064 E(BOND)=2090.346 E(ANGL)=1734.773 | | E(DIHE)=4168.946 E(IMPR)=438.583 E(VDW )=972.570 E(ELEC)=-28311.313 | | E(HARM)=0.000 E(CDIH)=10.058 E(NCS )=0.000 E(NOE )=96.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=192.438 E(kin)=48.836 temperature=2.260 | | Etotal =156.706 grad(E)=0.246 E(BOND)=28.446 E(ANGL)=40.516 | | E(DIHE)=9.902 E(IMPR)=26.649 E(VDW )=81.151 E(ELEC)=169.579 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=7.181 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.00072 -0.00300 -0.01417 ang. mom. [amu A/ps] : 138127.00882 -54763.96727 111588.94233 kin. ener. [Kcal/mol] : 0.09103 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-14029.269 E(kin)=4809.413 temperature=222.578 | | Etotal =-18838.682 grad(E)=25.603 E(BOND)=2034.622 E(ANGL)=1793.153 | | E(DIHE)=4145.477 E(IMPR)=565.962 E(VDW )=1005.502 E(ELEC)=-28495.178 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=101.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 998941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14564.082 E(kin)=4879.735 temperature=225.833 | | Etotal =-19443.818 grad(E)=24.481 E(BOND)=2004.101 E(ANGL)=1584.692 | | E(DIHE)=4164.586 E(IMPR)=386.780 E(VDW )=1017.534 E(ELEC)=-28701.236 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=86.813 | | 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)=-14377.720 E(kin)=4928.149 temperature=228.074 | | Etotal =-19305.868 grad(E)=24.576 E(BOND)=1990.472 E(ANGL)=1636.500 | | E(DIHE)=4169.389 E(IMPR)=418.641 E(VDW )=964.301 E(ELEC)=-28585.303 | | E(HARM)=0.000 E(CDIH)=11.989 E(NCS )=0.000 E(NOE )=88.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.878 E(kin)=51.605 temperature=2.388 | | Etotal =140.865 grad(E)=0.303 E(BOND)=33.631 E(ANGL)=41.987 | | E(DIHE)=8.239 E(IMPR)=29.025 E(VDW )=37.269 E(ELEC)=81.002 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=7.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1000175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14725.692 E(kin)=4814.023 temperature=222.792 | | Etotal =-19539.715 grad(E)=24.459 E(BOND)=2031.461 E(ANGL)=1635.535 | | E(DIHE)=4174.988 E(IMPR)=391.028 E(VDW )=1098.895 E(ELEC)=-28972.607 | | E(HARM)=0.000 E(CDIH)=10.645 E(NCS )=0.000 E(NOE )=90.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14651.317 E(kin)=4880.307 temperature=225.859 | | Etotal =-19531.624 grad(E)=24.251 E(BOND)=1967.960 E(ANGL)=1599.503 | | E(DIHE)=4166.089 E(IMPR)=391.151 E(VDW )=1029.508 E(ELEC)=-28782.348 | | E(HARM)=0.000 E(CDIH)=9.443 E(NCS )=0.000 E(NOE )=87.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.550 E(kin)=29.682 temperature=1.374 | | Etotal =57.251 grad(E)=0.224 E(BOND)=32.468 E(ANGL)=21.036 | | E(DIHE)=5.213 E(IMPR)=12.012 E(VDW )=38.491 E(ELEC)=91.785 | | E(HARM)=0.000 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=3.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14514.518 E(kin)=4904.228 temperature=226.966 | | Etotal =-19418.746 grad(E)=24.414 E(BOND)=1979.216 E(ANGL)=1618.002 | | E(DIHE)=4167.739 E(IMPR)=404.896 E(VDW )=996.905 E(ELEC)=-28683.826 | | E(HARM)=0.000 E(CDIH)=10.716 E(NCS )=0.000 E(NOE )=87.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.124 E(kin)=48.417 temperature=2.241 | | Etotal =155.890 grad(E)=0.312 E(BOND)=34.919 E(ANGL)=38.012 | | E(DIHE)=7.089 E(IMPR)=26.121 E(VDW )=49.983 E(ELEC)=131.147 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=5.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14731.419 E(kin)=4842.987 temperature=224.132 | | Etotal =-19574.407 grad(E)=24.189 E(BOND)=1982.467 E(ANGL)=1572.118 | | E(DIHE)=4165.543 E(IMPR)=390.295 E(VDW )=1050.470 E(ELEC)=-28839.273 | | E(HARM)=0.000 E(CDIH)=9.939 E(NCS )=0.000 E(NOE )=94.035 | | 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)=-14755.796 E(kin)=4862.660 temperature=225.043 | | Etotal =-19618.457 grad(E)=24.137 E(BOND)=1958.040 E(ANGL)=1571.200 | | E(DIHE)=4167.038 E(IMPR)=395.089 E(VDW )=1037.826 E(ELEC)=-28853.695 | | E(HARM)=0.000 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=96.228 | | 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)=20.299 E(kin)=33.918 temperature=1.570 | | Etotal =37.087 grad(E)=0.198 E(BOND)=26.071 E(ANGL)=22.740 | | E(DIHE)=8.145 E(IMPR)=12.475 E(VDW )=29.355 E(ELEC)=45.815 | | E(HARM)=0.000 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14594.944 E(kin)=4890.372 temperature=226.325 | | Etotal =-19485.316 grad(E)=24.321 E(BOND)=1972.157 E(ANGL)=1602.401 | | E(DIHE)=4167.505 E(IMPR)=401.627 E(VDW )=1010.545 E(ELEC)=-28740.449 | | E(HARM)=0.000 E(CDIH)=10.417 E(NCS )=0.000 E(NOE )=90.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=190.181 E(kin)=48.273 temperature=2.234 | | Etotal =159.759 grad(E)=0.308 E(BOND)=33.750 E(ANGL)=40.279 | | E(DIHE)=7.465 E(IMPR)=22.981 E(VDW )=48.217 E(ELEC)=136.302 | | E(HARM)=0.000 E(CDIH)=2.523 E(NCS )=0.000 E(NOE )=7.428 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1003575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14793.816 E(kin)=4858.243 temperature=224.838 | | Etotal =-19652.059 grad(E)=24.141 E(BOND)=1975.134 E(ANGL)=1590.361 | | E(DIHE)=4166.586 E(IMPR)=425.950 E(VDW )=1090.072 E(ELEC)=-29006.647 | | E(HARM)=0.000 E(CDIH)=11.506 E(NCS )=0.000 E(NOE )=94.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14749.638 E(kin)=4869.717 temperature=225.369 | | Etotal =-19619.355 grad(E)=24.153 E(BOND)=1959.094 E(ANGL)=1585.215 | | E(DIHE)=4162.144 E(IMPR)=395.217 E(VDW )=1017.876 E(ELEC)=-28844.005 | | E(HARM)=0.000 E(CDIH)=9.166 E(NCS )=0.000 E(NOE )=95.938 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.340 E(kin)=22.617 temperature=1.047 | | Etotal =39.916 grad(E)=0.192 E(BOND)=27.765 E(ANGL)=19.523 | | E(DIHE)=5.752 E(IMPR)=18.453 E(VDW )=37.126 E(ELEC)=72.479 | | E(HARM)=0.000 E(CDIH)=2.420 E(NCS )=0.000 E(NOE )=4.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14633.618 E(kin)=4885.208 temperature=226.086 | | Etotal =-19518.826 grad(E)=24.279 E(BOND)=1968.891 E(ANGL)=1598.105 | | E(DIHE)=4166.165 E(IMPR)=400.025 E(VDW )=1012.378 E(ELEC)=-28766.338 | | E(HARM)=0.000 E(CDIH)=10.104 E(NCS )=0.000 E(NOE )=91.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.448 E(kin)=44.222 temperature=2.047 | | Etotal =151.358 grad(E)=0.293 E(BOND)=32.849 E(ANGL)=36.979 | | E(DIHE)=7.447 E(IMPR)=22.111 E(VDW )=45.807 E(ELEC)=131.369 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=7.259 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.01802 -0.01161 0.01304 ang. mom. [amu A/ps] : -54981.65931 -24996.68930 35107.02607 kin. ener. [Kcal/mol] : 0.27260 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-15262.215 E(kin)=4335.071 temperature=200.626 | | Etotal =-19597.286 grad(E)=24.325 E(BOND)=1939.516 E(ANGL)=1648.018 | | E(DIHE)=4166.586 E(IMPR)=458.684 E(VDW )=1090.072 E(ELEC)=-29006.647 | | E(HARM)=0.000 E(CDIH)=11.506 E(NCS )=0.000 E(NOE )=94.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1005774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15819.253 E(kin)=4343.716 temperature=201.026 | | Etotal =-20162.969 grad(E)=23.119 E(BOND)=1893.943 E(ANGL)=1442.657 | | E(DIHE)=4150.138 E(IMPR)=360.410 E(VDW )=1130.991 E(ELEC)=-29236.298 | | E(HARM)=0.000 E(CDIH)=10.156 E(NCS )=0.000 E(NOE )=85.034 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15613.742 E(kin)=4389.310 temperature=203.136 | | Etotal =-20003.051 grad(E)=23.435 E(BOND)=1874.052 E(ANGL)=1484.145 | | E(DIHE)=4161.392 E(IMPR)=377.416 E(VDW )=1026.614 E(ELEC)=-29029.603 | | E(HARM)=0.000 E(CDIH)=9.213 E(NCS )=0.000 E(NOE )=93.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=166.000 E(kin)=41.744 temperature=1.932 | | Etotal =136.269 grad(E)=0.284 E(BOND)=44.344 E(ANGL)=43.696 | | E(DIHE)=4.923 E(IMPR)=22.355 E(VDW )=60.424 E(ELEC)=75.397 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=6.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15990.168 E(kin)=4301.326 temperature=199.064 | | Etotal =-20291.493 grad(E)=23.075 E(BOND)=1894.065 E(ANGL)=1479.862 | | E(DIHE)=4176.518 E(IMPR)=358.994 E(VDW )=1205.160 E(ELEC)=-29507.213 | | E(HARM)=0.000 E(CDIH)=8.142 E(NCS )=0.000 E(NOE )=92.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15936.689 E(kin)=4341.184 temperature=200.909 | | Etotal =-20277.873 grad(E)=23.022 E(BOND)=1845.521 E(ANGL)=1442.923 | | E(DIHE)=4163.793 E(IMPR)=365.581 E(VDW )=1169.539 E(ELEC)=-29368.251 | | E(HARM)=0.000 E(CDIH)=9.209 E(NCS )=0.000 E(NOE )=93.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.311 E(kin)=35.402 temperature=1.638 | | Etotal =47.319 grad(E)=0.223 E(BOND)=37.043 E(ANGL)=20.753 | | E(DIHE)=8.856 E(IMPR)=11.035 E(VDW )=47.559 E(ELEC)=88.308 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=5.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15775.215 E(kin)=4365.247 temperature=202.023 | | Etotal =-20140.462 grad(E)=23.228 E(BOND)=1859.786 E(ANGL)=1463.534 | | E(DIHE)=4162.593 E(IMPR)=371.498 E(VDW )=1098.077 E(ELEC)=-29198.927 | | E(HARM)=0.000 E(CDIH)=9.211 E(NCS )=0.000 E(NOE )=93.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.774 E(kin)=45.574 temperature=2.109 | | Etotal =171.131 grad(E)=0.328 E(BOND)=43.276 E(ANGL)=39.935 | | E(DIHE)=7.265 E(IMPR)=18.595 E(VDW )=89.796 E(ELEC)=188.181 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=5.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1009472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16051.964 E(kin)=4343.513 temperature=201.017 | | Etotal =-20395.477 grad(E)=22.747 E(BOND)=1867.950 E(ANGL)=1441.946 | | E(DIHE)=4150.905 E(IMPR)=347.614 E(VDW )=1214.883 E(ELEC)=-29513.344 | | E(HARM)=0.000 E(CDIH)=7.895 E(NCS )=0.000 E(NOE )=86.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16060.319 E(kin)=4330.247 temperature=200.403 | | Etotal =-20390.566 grad(E)=22.847 E(BOND)=1838.328 E(ANGL)=1431.860 | | E(DIHE)=4158.597 E(IMPR)=359.915 E(VDW )=1202.482 E(ELEC)=-29481.803 | | E(HARM)=0.000 E(CDIH)=7.917 E(NCS )=0.000 E(NOE )=92.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.323 E(kin)=31.807 temperature=1.472 | | Etotal =28.289 grad(E)=0.203 E(BOND)=31.494 E(ANGL)=21.927 | | E(DIHE)=6.461 E(IMPR)=8.411 E(VDW )=19.472 E(ELEC)=39.322 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=4.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15870.250 E(kin)=4353.580 temperature=201.483 | | Etotal =-20223.830 grad(E)=23.101 E(BOND)=1852.634 E(ANGL)=1452.976 | | E(DIHE)=4161.261 E(IMPR)=367.637 E(VDW )=1132.878 E(ELEC)=-29293.219 | | E(HARM)=0.000 E(CDIH)=8.780 E(NCS )=0.000 E(NOE )=93.223 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.749 E(kin)=44.655 temperature=2.067 | | Etotal =183.551 grad(E)=0.343 E(BOND)=41.006 E(ANGL)=38.032 | | E(DIHE)=7.256 E(IMPR)=16.850 E(VDW )=89.018 E(ELEC)=204.708 | | E(HARM)=0.000 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=5.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1010790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16078.877 E(kin)=4338.977 temperature=200.807 | | Etotal =-20417.854 grad(E)=22.909 E(BOND)=1850.356 E(ANGL)=1450.650 | | E(DIHE)=4142.781 E(IMPR)=363.970 E(VDW )=1125.844 E(ELEC)=-29469.571 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=108.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16095.517 E(kin)=4325.398 temperature=200.178 | | Etotal =-20420.916 grad(E)=22.791 E(BOND)=1829.724 E(ANGL)=1441.925 | | E(DIHE)=4161.714 E(IMPR)=365.661 E(VDW )=1159.077 E(ELEC)=-29475.675 | | E(HARM)=0.000 E(CDIH)=9.747 E(NCS )=0.000 E(NOE )=86.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.594 E(kin)=29.311 temperature=1.357 | | Etotal =32.687 grad(E)=0.211 E(BOND)=37.141 E(ANGL)=24.506 | | E(DIHE)=8.311 E(IMPR)=10.776 E(VDW )=38.516 E(ELEC)=37.485 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=9.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15926.567 E(kin)=4346.535 temperature=201.157 | | Etotal =-20273.102 grad(E)=23.024 E(BOND)=1846.906 E(ANGL)=1450.213 | | E(DIHE)=4161.374 E(IMPR)=367.143 E(VDW )=1139.428 E(ELEC)=-29338.833 | | E(HARM)=0.000 E(CDIH)=9.021 E(NCS )=0.000 E(NOE )=91.645 | | 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 200 steps ----------------------- | E(kin)+E(total)=209.544 E(kin)=43.119 temperature=1.996 | | Etotal =181.159 grad(E)=0.343 E(BOND)=41.284 E(ANGL)=35.466 | | E(DIHE)=7.536 E(IMPR)=15.579 E(VDW )=80.267 E(ELEC)=194.993 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=7.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : -0.02542 0.02826 -0.01401 ang. mom. [amu A/ps] : 37267.47334 118908.20438-104480.76934 kin. ener. [Kcal/mol] : 0.71084 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-16696.731 E(kin)=3684.045 temperature=170.497 | | Etotal =-20380.776 grad(E)=22.991 E(BOND)=1820.203 E(ANGL)=1505.054 | | E(DIHE)=4142.781 E(IMPR)=376.796 E(VDW )=1125.844 E(ELEC)=-29469.571 | | E(HARM)=0.000 E(CDIH)=9.363 E(NCS )=0.000 E(NOE )=108.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011988 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17220.098 E(kin)=3805.450 temperature=176.115 | | Etotal =-21025.548 grad(E)=21.332 E(BOND)=1742.364 E(ANGL)=1293.902 | | E(DIHE)=4161.233 E(IMPR)=302.380 E(VDW )=1222.939 E(ELEC)=-29845.988 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=92.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17030.118 E(kin)=3846.487 temperature=178.014 | | Etotal =-20876.605 grad(E)=21.610 E(BOND)=1727.572 E(ANGL)=1334.428 | | E(DIHE)=4167.284 E(IMPR)=335.824 E(VDW )=1151.717 E(ELEC)=-29689.355 | | E(HARM)=0.000 E(CDIH)=7.554 E(NCS )=0.000 E(NOE )=88.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.768 E(kin)=49.255 temperature=2.280 | | Etotal =153.594 grad(E)=0.359 E(BOND)=35.018 E(ANGL)=42.784 | | E(DIHE)=7.936 E(IMPR)=14.132 E(VDW )=45.124 E(ELEC)=127.929 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=10.122 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1012160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17307.902 E(kin)=3777.348 temperature=174.815 | | Etotal =-21085.250 grad(E)=21.223 E(BOND)=1746.632 E(ANGL)=1279.123 | | E(DIHE)=4152.544 E(IMPR)=311.460 E(VDW )=1219.779 E(ELEC)=-29885.775 | | E(HARM)=0.000 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=85.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17282.744 E(kin)=3791.428 temperature=175.466 | | Etotal =-21074.171 grad(E)=21.264 E(BOND)=1700.289 E(ANGL)=1295.944 | | E(DIHE)=4162.465 E(IMPR)=311.694 E(VDW )=1210.954 E(ELEC)=-29851.581 | | E(HARM)=0.000 E(CDIH)=7.721 E(NCS )=0.000 E(NOE )=88.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.047 E(kin)=29.841 temperature=1.381 | | Etotal =29.415 grad(E)=0.280 E(BOND)=33.168 E(ANGL)=28.557 | | E(DIHE)=7.070 E(IMPR)=9.733 E(VDW )=41.810 E(ELEC)=55.411 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=4.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17156.431 E(kin)=3818.957 temperature=176.740 | | Etotal =-20975.388 grad(E)=21.437 E(BOND)=1713.931 E(ANGL)=1315.186 | | E(DIHE)=4164.874 E(IMPR)=323.759 E(VDW )=1181.335 E(ELEC)=-29770.468 | | E(HARM)=0.000 E(CDIH)=7.638 E(NCS )=0.000 E(NOE )=88.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=179.156 E(kin)=49.154 temperature=2.275 | | Etotal =148.278 grad(E)=0.366 E(BOND)=36.732 E(ANGL)=41.149 | | E(DIHE)=7.893 E(IMPR)=17.111 E(VDW )=52.625 E(ELEC)=127.661 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=7.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1013238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17283.668 E(kin)=3802.661 temperature=175.986 | | Etotal =-21086.329 grad(E)=21.163 E(BOND)=1729.804 E(ANGL)=1284.128 | | E(DIHE)=4154.875 E(IMPR)=311.985 E(VDW )=1235.798 E(ELEC)=-29891.153 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=82.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17297.206 E(kin)=3778.541 temperature=174.870 | | Etotal =-21075.747 grad(E)=21.243 E(BOND)=1698.232 E(ANGL)=1276.009 | | E(DIHE)=4159.880 E(IMPR)=314.849 E(VDW )=1194.923 E(ELEC)=-29821.718 | | E(HARM)=0.000 E(CDIH)=7.032 E(NCS )=0.000 E(NOE )=95.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.763 E(kin)=21.956 temperature=1.016 | | Etotal =24.332 grad(E)=0.153 E(BOND)=35.537 E(ANGL)=20.424 | | E(DIHE)=7.253 E(IMPR)=9.114 E(VDW )=19.629 E(ELEC)=34.028 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=7.120 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17203.356 E(kin)=3805.485 temperature=176.117 | | Etotal =-21008.841 grad(E)=21.372 E(BOND)=1708.698 E(ANGL)=1302.127 | | E(DIHE)=4163.210 E(IMPR)=320.789 E(VDW )=1185.865 E(ELEC)=-29787.551 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=90.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.798 E(kin)=46.200 temperature=2.138 | | Etotal =130.741 grad(E)=0.325 E(BOND)=37.084 E(ANGL)=40.112 | | E(DIHE)=8.038 E(IMPR)=15.509 E(VDW )=44.897 E(ELEC)=108.787 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=8.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1014228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17341.140 E(kin)=3779.318 temperature=174.906 | | Etotal =-21120.458 grad(E)=21.026 E(BOND)=1708.169 E(ANGL)=1322.920 | | E(DIHE)=4156.881 E(IMPR)=335.654 E(VDW )=1178.173 E(ELEC)=-29922.288 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=94.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17337.266 E(kin)=3788.401 temperature=175.326 | | Etotal =-21125.667 grad(E)=21.160 E(BOND)=1692.698 E(ANGL)=1292.122 | | E(DIHE)=4155.966 E(IMPR)=322.247 E(VDW )=1195.611 E(ELEC)=-29885.885 | | E(HARM)=0.000 E(CDIH)=8.195 E(NCS )=0.000 E(NOE )=93.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.046 E(kin)=25.787 temperature=1.193 | | Etotal =26.000 grad(E)=0.149 E(BOND)=28.918 E(ANGL)=18.840 | | E(DIHE)=5.101 E(IMPR)=9.364 E(VDW )=21.169 E(ELEC)=29.861 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=4.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17236.833 E(kin)=3801.214 temperature=175.919 | | Etotal =-21038.047 grad(E)=21.319 E(BOND)=1704.698 E(ANGL)=1299.626 | | E(DIHE)=4161.399 E(IMPR)=321.154 E(VDW )=1188.301 E(ELEC)=-29812.135 | | E(HARM)=0.000 E(CDIH)=7.626 E(NCS )=0.000 E(NOE )=91.284 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.247 E(kin)=42.683 temperature=1.975 | | Etotal =124.691 grad(E)=0.305 E(BOND)=35.895 E(ANGL)=36.252 | | E(DIHE)=8.050 E(IMPR)=14.237 E(VDW )=40.517 E(ELEC)=104.460 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=7.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : -0.03701 0.01599 0.01760 ang. mom. [amu A/ps] :-163352.11192 27856.37431 -46383.73545 kin. ener. [Kcal/mol] : 0.83822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-17844.367 E(kin)=3227.649 temperature=149.375 | | Etotal =-21072.016 grad(E)=21.204 E(BOND)=1692.884 E(ANGL)=1374.159 | | E(DIHE)=4156.881 E(IMPR)=348.143 E(VDW )=1178.173 E(ELEC)=-29922.288 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=94.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1016900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18443.339 E(kin)=3263.108 temperature=151.016 | | Etotal =-21706.448 grad(E)=19.696 E(BOND)=1573.895 E(ANGL)=1163.103 | | E(DIHE)=4157.189 E(IMPR)=293.936 E(VDW )=1346.503 E(ELEC)=-30336.705 | | E(HARM)=0.000 E(CDIH)=8.239 E(NCS )=0.000 E(NOE )=87.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18204.032 E(kin)=3314.740 temperature=153.405 | | Etotal =-21518.771 grad(E)=20.046 E(BOND)=1598.066 E(ANGL)=1212.176 | | E(DIHE)=4161.853 E(IMPR)=304.385 E(VDW )=1223.815 E(ELEC)=-30121.257 | | E(HARM)=0.000 E(CDIH)=8.209 E(NCS )=0.000 E(NOE )=93.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.493 E(kin)=41.327 temperature=1.913 | | Etotal =150.662 grad(E)=0.353 E(BOND)=30.636 E(ANGL)=46.973 | | E(DIHE)=3.673 E(IMPR)=14.268 E(VDW )=55.256 E(ELEC)=135.389 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=6.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1018227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18573.412 E(kin)=3232.836 temperature=149.615 | | Etotal =-21806.247 grad(E)=19.405 E(BOND)=1569.950 E(ANGL)=1136.995 | | E(DIHE)=4150.066 E(IMPR)=283.722 E(VDW )=1342.516 E(ELEC)=-30374.413 | | E(HARM)=0.000 E(CDIH)=5.689 E(NCS )=0.000 E(NOE )=79.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18506.900 E(kin)=3255.663 temperature=150.671 | | Etotal =-21762.563 grad(E)=19.611 E(BOND)=1565.628 E(ANGL)=1138.577 | | E(DIHE)=4162.320 E(IMPR)=285.955 E(VDW )=1336.516 E(ELEC)=-30350.406 | | E(HARM)=0.000 E(CDIH)=6.919 E(NCS )=0.000 E(NOE )=91.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.689 E(kin)=22.270 temperature=1.031 | | Etotal =45.612 grad(E)=0.151 E(BOND)=29.130 E(ANGL)=15.394 | | E(DIHE)=8.518 E(IMPR)=7.536 E(VDW )=17.906 E(ELEC)=31.149 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=4.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18355.466 E(kin)=3285.201 temperature=152.038 | | Etotal =-21640.667 grad(E)=19.828 E(BOND)=1581.847 E(ANGL)=1175.377 | | E(DIHE)=4162.087 E(IMPR)=295.170 E(VDW )=1280.166 E(ELEC)=-30235.831 | | E(HARM)=0.000 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=92.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=197.886 E(kin)=44.435 temperature=2.056 | | Etotal =165.071 grad(E)=0.348 E(BOND)=34.009 E(ANGL)=50.754 | | E(DIHE)=6.564 E(IMPR)=14.666 E(VDW )=69.730 E(ELEC)=150.922 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=5.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1019991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18560.443 E(kin)=3272.510 temperature=151.451 | | Etotal =-21832.953 grad(E)=19.503 E(BOND)=1584.099 E(ANGL)=1149.181 | | E(DIHE)=4133.706 E(IMPR)=282.635 E(VDW )=1436.436 E(ELEC)=-30515.802 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=92.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18541.402 E(kin)=3240.961 temperature=149.991 | | Etotal =-21782.364 grad(E)=19.568 E(BOND)=1571.642 E(ANGL)=1168.459 | | E(DIHE)=4151.505 E(IMPR)=280.310 E(VDW )=1357.729 E(ELEC)=-30407.741 | | E(HARM)=0.000 E(CDIH)=7.244 E(NCS )=0.000 E(NOE )=88.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.893 E(kin)=20.928 temperature=0.969 | | Etotal =25.121 grad(E)=0.128 E(BOND)=24.808 E(ANGL)=18.309 | | E(DIHE)=8.795 E(IMPR)=9.243 E(VDW )=29.362 E(ELEC)=49.118 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=7.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18417.445 E(kin)=3270.455 temperature=151.356 | | Etotal =-21687.899 grad(E)=19.742 E(BOND)=1578.445 E(ANGL)=1173.071 | | E(DIHE)=4158.560 E(IMPR)=290.217 E(VDW )=1306.020 E(ELEC)=-30293.135 | | E(HARM)=0.000 E(CDIH)=7.457 E(NCS )=0.000 E(NOE )=91.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.076 E(kin)=43.557 temperature=2.016 | | Etotal =151.121 grad(E)=0.318 E(BOND)=31.613 E(ANGL)=42.891 | | E(DIHE)=8.910 E(IMPR)=14.864 E(VDW )=69.755 E(ELEC)=150.188 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=6.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1022928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18584.742 E(kin)=3219.861 temperature=149.014 | | Etotal =-21804.603 grad(E)=19.581 E(BOND)=1594.820 E(ANGL)=1187.447 | | E(DIHE)=4145.168 E(IMPR)=281.638 E(VDW )=1384.281 E(ELEC)=-30495.486 | | E(HARM)=0.000 E(CDIH)=9.110 E(NCS )=0.000 E(NOE )=88.419 | | 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)=-18584.477 E(kin)=3243.018 temperature=150.086 | | Etotal =-21827.495 grad(E)=19.484 E(BOND)=1564.425 E(ANGL)=1169.581 | | E(DIHE)=4146.635 E(IMPR)=287.978 E(VDW )=1386.447 E(ELEC)=-30479.740 | | E(HARM)=0.000 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=90.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.064 E(kin)=17.362 temperature=0.804 | | Etotal =16.875 grad(E)=0.090 E(BOND)=25.502 E(ANGL)=14.689 | | E(DIHE)=7.217 E(IMPR)=9.954 E(VDW )=26.080 E(ELEC)=26.214 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=6.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18459.203 E(kin)=3263.595 temperature=151.038 | | Etotal =-21722.798 grad(E)=19.677 E(BOND)=1574.940 E(ANGL)=1172.198 | | E(DIHE)=4155.578 E(IMPR)=289.657 E(VDW )=1326.127 E(ELEC)=-30339.786 | | E(HARM)=0.000 E(CDIH)=7.299 E(NCS )=0.000 E(NOE )=91.188 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.113 E(kin)=40.490 temperature=1.874 | | Etotal =144.406 grad(E)=0.301 E(BOND)=30.805 E(ANGL)=37.894 | | E(DIHE)=9.961 E(IMPR)=13.836 E(VDW )=70.938 E(ELEC)=153.682 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=6.708 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : -0.03071 -0.01644 -0.01827 ang. mom. [amu A/ps] : -69137.24782 4977.04014-113209.02788 kin. ener. [Kcal/mol] : 0.67005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-19060.156 E(kin)=2689.172 temperature=124.454 | | Etotal =-21749.329 grad(E)=19.798 E(BOND)=1594.820 E(ANGL)=1234.112 | | E(DIHE)=4145.168 E(IMPR)=290.247 E(VDW )=1384.281 E(ELEC)=-30495.486 | | E(HARM)=0.000 E(CDIH)=9.110 E(NCS )=0.000 E(NOE )=88.419 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1024760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19667.137 E(kin)=2712.996 temperature=125.557 | | Etotal =-22380.133 grad(E)=18.194 E(BOND)=1459.009 E(ANGL)=1055.564 | | E(DIHE)=4153.731 E(IMPR)=254.771 E(VDW )=1360.742 E(ELEC)=-30760.741 | | E(HARM)=0.000 E(CDIH)=4.775 E(NCS )=0.000 E(NOE )=92.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19407.540 E(kin)=2775.090 temperature=128.430 | | Etotal =-22182.630 grad(E)=18.533 E(BOND)=1466.072 E(ANGL)=1083.811 | | E(DIHE)=4151.682 E(IMPR)=275.620 E(VDW )=1330.437 E(ELEC)=-30584.339 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=87.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.657 E(kin)=31.719 temperature=1.468 | | Etotal =156.614 grad(E)=0.360 E(BOND)=29.973 E(ANGL)=36.750 | | E(DIHE)=5.873 E(IMPR)=11.515 E(VDW )=25.139 E(ELEC)=80.550 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=3.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1024771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19733.781 E(kin)=2727.783 temperature=126.241 | | Etotal =-22461.563 grad(E)=17.782 E(BOND)=1448.225 E(ANGL)=1014.854 | | E(DIHE)=4149.656 E(IMPR)=253.992 E(VDW )=1477.028 E(ELEC)=-30888.499 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=80.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19696.951 E(kin)=2708.571 temperature=125.352 | | Etotal =-22405.522 grad(E)=18.080 E(BOND)=1440.365 E(ANGL)=1035.539 | | E(DIHE)=4154.425 E(IMPR)=258.259 E(VDW )=1424.148 E(ELEC)=-30812.293 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=88.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.093 E(kin)=18.416 temperature=0.852 | | Etotal =27.288 grad(E)=0.180 E(BOND)=22.635 E(ANGL)=15.140 | | E(DIHE)=2.946 E(IMPR)=6.944 E(VDW )=28.599 E(ELEC)=42.633 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=5.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19552.246 E(kin)=2741.830 temperature=126.891 | | Etotal =-22294.076 grad(E)=18.306 E(BOND)=1453.218 E(ANGL)=1059.675 | | E(DIHE)=4153.054 E(IMPR)=266.940 E(VDW )=1377.292 E(ELEC)=-30698.316 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=87.886 | | 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 100 steps ----------------------- | E(kin)+E(total)=191.131 E(kin)=42.176 temperature=1.952 | | Etotal =158.293 grad(E)=0.364 E(BOND)=29.506 E(ANGL)=37.046 | | E(DIHE)=4.844 E(IMPR)=12.875 E(VDW )=54.040 E(ELEC)=130.934 | | E(HARM)=0.000 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19747.960 E(kin)=2716.004 temperature=125.696 | | Etotal =-22463.964 grad(E)=17.935 E(BOND)=1459.489 E(ANGL)=1008.687 | | E(DIHE)=4154.048 E(IMPR)=233.666 E(VDW )=1481.040 E(ELEC)=-30898.578 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=92.067 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19760.591 E(kin)=2702.702 temperature=125.080 | | Etotal =-22463.294 grad(E)=17.998 E(BOND)=1433.806 E(ANGL)=1009.605 | | E(DIHE)=4157.657 E(IMPR)=248.253 E(VDW )=1460.067 E(ELEC)=-30870.418 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=91.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.451 E(kin)=18.579 temperature=0.860 | | Etotal =21.431 grad(E)=0.136 E(BOND)=20.985 E(ANGL)=13.107 | | E(DIHE)=5.567 E(IMPR)=7.627 E(VDW )=18.641 E(ELEC)=25.589 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=5.051 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-19621.694 E(kin)=2728.787 temperature=126.288 | | Etotal =-22350.482 grad(E)=18.203 E(BOND)=1446.748 E(ANGL)=1042.985 | | E(DIHE)=4154.588 E(IMPR)=260.711 E(VDW )=1404.884 E(ELEC)=-30755.683 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=89.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.607 E(kin)=40.511 temperature=1.875 | | Etotal =152.383 grad(E)=0.340 E(BOND)=28.476 E(ANGL)=39.107 | | E(DIHE)=5.539 E(IMPR)=14.405 E(VDW )=59.877 E(ELEC)=135.017 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=5.149 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1025985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19720.764 E(kin)=2692.442 temperature=124.606 | | Etotal =-22413.206 grad(E)=18.080 E(BOND)=1447.114 E(ANGL)=1064.100 | | E(DIHE)=4151.290 E(IMPR)=254.072 E(VDW )=1391.736 E(ELEC)=-30813.883 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=84.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19741.820 E(kin)=2697.276 temperature=124.829 | | Etotal =-22439.096 grad(E)=18.035 E(BOND)=1436.829 E(ANGL)=1034.035 | | E(DIHE)=4155.074 E(IMPR)=258.755 E(VDW )=1433.109 E(ELEC)=-30849.690 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=86.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.815 E(kin)=13.776 temperature=0.638 | | Etotal =16.398 grad(E)=0.121 E(BOND)=23.782 E(ANGL)=20.801 | | E(DIHE)=3.914 E(IMPR)=9.260 E(VDW )=26.752 E(ELEC)=32.637 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=5.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19651.726 E(kin)=2720.910 temperature=125.923 | | Etotal =-22372.635 grad(E)=18.161 E(BOND)=1444.268 E(ANGL)=1040.748 | | E(DIHE)=4154.710 E(IMPR)=260.222 E(VDW )=1411.940 E(ELEC)=-30779.185 | | E(HARM)=0.000 E(CDIH)=6.235 E(NCS )=0.000 E(NOE )=88.427 | | 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 200 steps ----------------------- | E(kin)+E(total)=168.148 E(kin)=38.269 temperature=1.771 | | Etotal =137.677 grad(E)=0.309 E(BOND)=27.713 E(ANGL)=35.640 | | E(DIHE)=5.185 E(IMPR)=13.333 E(VDW )=54.930 E(ELEC)=124.881 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=5.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : -0.00784 -0.01448 0.00440 ang. mom. [amu A/ps] :-112365.62074 29443.15892 100703.62870 kin. ener. [Kcal/mol] : 0.12591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-20206.969 E(kin)=2166.983 temperature=100.287 | | Etotal =-22373.952 grad(E)=18.228 E(BOND)=1447.114 E(ANGL)=1103.355 | | E(DIHE)=4151.290 E(IMPR)=254.072 E(VDW )=1391.736 E(ELEC)=-30813.883 | | E(HARM)=0.000 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=84.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1027594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20862.403 E(kin)=2165.224 temperature=100.206 | | Etotal =-23027.627 grad(E)=16.510 E(BOND)=1336.499 E(ANGL)=918.891 | | E(DIHE)=4148.558 E(IMPR)=215.513 E(VDW )=1467.105 E(ELEC)=-31204.282 | | E(HARM)=0.000 E(CDIH)=5.915 E(NCS )=0.000 E(NOE )=84.175 | | 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)=-20610.840 E(kin)=2240.351 temperature=103.683 | | Etotal =-22851.191 grad(E)=16.810 E(BOND)=1333.065 E(ANGL)=947.469 | | E(DIHE)=4149.639 E(IMPR)=234.710 E(VDW )=1381.723 E(ELEC)=-30989.479 | | E(HARM)=0.000 E(CDIH)=6.440 E(NCS )=0.000 E(NOE )=85.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=201.327 E(kin)=40.124 temperature=1.857 | | Etotal =169.637 grad(E)=0.434 E(BOND)=31.075 E(ANGL)=38.443 | | E(DIHE)=3.981 E(IMPR)=12.100 E(VDW )=27.439 E(ELEC)=123.490 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=2.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1028477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20924.009 E(kin)=2175.134 temperature=100.665 | | Etotal =-23099.143 grad(E)=16.194 E(BOND)=1352.878 E(ANGL)=880.162 | | E(DIHE)=4148.815 E(IMPR)=226.211 E(VDW )=1524.321 E(ELEC)=-31318.840 | | E(HARM)=0.000 E(CDIH)=5.808 E(NCS )=0.000 E(NOE )=81.503 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20891.149 E(kin)=2168.259 temperature=100.346 | | Etotal =-23059.408 grad(E)=16.293 E(BOND)=1307.079 E(ANGL)=892.649 | | E(DIHE)=4156.071 E(IMPR)=221.120 E(VDW )=1518.180 E(ELEC)=-31243.901 | | E(HARM)=0.000 E(CDIH)=5.019 E(NCS )=0.000 E(NOE )=84.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.544 E(kin)=14.359 temperature=0.665 | | Etotal =25.501 grad(E)=0.165 E(BOND)=28.087 E(ANGL)=13.281 | | E(DIHE)=4.651 E(IMPR)=6.321 E(VDW )=14.902 E(ELEC)=35.972 | | E(HARM)=0.000 E(CDIH)=0.882 E(NCS )=0.000 E(NOE )=2.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20750.995 E(kin)=2204.305 temperature=102.015 | | Etotal =-22955.300 grad(E)=16.552 E(BOND)=1320.072 E(ANGL)=920.059 | | E(DIHE)=4152.855 E(IMPR)=227.915 E(VDW )=1449.952 E(ELEC)=-31116.690 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=84.809 | | 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 100 steps ----------------------- | E(kin)+E(total)=200.251 E(kin)=46.982 temperature=2.174 | | Etotal =159.850 grad(E)=0.418 E(BOND)=32.343 E(ANGL)=39.729 | | E(DIHE)=5.393 E(IMPR)=11.805 E(VDW )=71.712 E(ELEC)=156.379 | | E(HARM)=0.000 E(CDIH)=1.213 E(NCS )=0.000 E(NOE )=2.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20920.813 E(kin)=2164.520 temperature=100.173 | | Etotal =-23085.333 grad(E)=16.163 E(BOND)=1320.729 E(ANGL)=897.510 | | E(DIHE)=4147.860 E(IMPR)=215.759 E(VDW )=1538.845 E(ELEC)=-31304.687 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=94.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20932.534 E(kin)=2159.919 temperature=99.961 | | Etotal =-23092.453 grad(E)=16.232 E(BOND)=1299.817 E(ANGL)=894.863 | | E(DIHE)=4153.210 E(IMPR)=222.449 E(VDW )=1538.428 E(ELEC)=-31293.184 | | E(HARM)=0.000 E(CDIH)=6.606 E(NCS )=0.000 E(NOE )=85.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.585 E(kin)=13.515 temperature=0.625 | | Etotal =15.098 grad(E)=0.106 E(BOND)=31.416 E(ANGL)=11.391 | | E(DIHE)=4.055 E(IMPR)=4.473 E(VDW )=5.909 E(ELEC)=22.141 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=5.385 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20811.508 E(kin)=2189.510 temperature=101.330 | | Etotal =-23001.017 grad(E)=16.445 E(BOND)=1313.320 E(ANGL)=911.661 | | E(DIHE)=4152.973 E(IMPR)=226.093 E(VDW )=1479.444 E(ELEC)=-31175.521 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=84.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.598 E(kin)=44.388 temperature=2.054 | | Etotal =145.914 grad(E)=0.378 E(BOND)=33.430 E(ANGL)=35.165 | | E(DIHE)=4.990 E(IMPR)=10.306 E(VDW )=71.969 E(ELEC)=152.933 | | E(HARM)=0.000 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=3.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032600 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20919.262 E(kin)=2123.637 temperature=98.281 | | Etotal =-23042.899 grad(E)=16.460 E(BOND)=1317.047 E(ANGL)=934.128 | | E(DIHE)=4152.175 E(IMPR)=230.673 E(VDW )=1554.310 E(ELEC)=-31324.446 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=88.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20912.835 E(kin)=2160.104 temperature=99.969 | | Etotal =-23072.939 grad(E)=16.264 E(BOND)=1301.204 E(ANGL)=906.482 | | E(DIHE)=4152.337 E(IMPR)=231.960 E(VDW )=1536.871 E(ELEC)=-31291.967 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=85.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.559 E(kin)=14.423 temperature=0.667 | | Etotal =17.117 grad(E)=0.092 E(BOND)=32.013 E(ANGL)=12.942 | | E(DIHE)=7.224 E(IMPR)=6.252 E(VDW )=8.589 E(ELEC)=30.107 | | E(HARM)=0.000 E(CDIH)=0.857 E(NCS )=0.000 E(NOE )=5.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20836.839 E(kin)=2182.158 temperature=100.990 | | Etotal =-23018.998 grad(E)=16.400 E(BOND)=1310.291 E(ANGL)=910.366 | | E(DIHE)=4152.814 E(IMPR)=227.560 E(VDW )=1493.801 E(ELEC)=-31204.633 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=85.015 | | 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 200 steps ----------------------- | E(kin)+E(total)=165.879 E(kin)=41.132 temperature=1.904 | | Etotal =130.427 grad(E)=0.340 E(BOND)=33.495 E(ANGL)=31.215 | | E(DIHE)=5.639 E(IMPR)=9.792 E(VDW )=67.242 E(ELEC)=142.515 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=4.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : 0.01206 -0.00249 -0.00877 ang. mom. [amu A/ps] : 78583.65454 -22748.85050 -15233.48845 kin. ener. [Kcal/mol] : 0.09902 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-21432.982 E(kin)=1609.917 temperature=74.507 | | Etotal =-23042.899 grad(E)=16.460 E(BOND)=1317.047 E(ANGL)=934.128 | | E(DIHE)=4152.175 E(IMPR)=230.673 E(VDW )=1554.310 E(ELEC)=-31324.446 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=88.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033123 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22020.278 E(kin)=1652.130 temperature=76.460 | | Etotal =-23672.408 grad(E)=14.062 E(BOND)=1187.668 E(ANGL)=776.907 | | E(DIHE)=4136.634 E(IMPR)=187.021 E(VDW )=1573.554 E(ELEC)=-31628.689 | | E(HARM)=0.000 E(CDIH)=5.324 E(NCS )=0.000 E(NOE )=89.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21811.306 E(kin)=1692.104 temperature=78.310 | | Etotal =-23503.410 grad(E)=14.704 E(BOND)=1198.787 E(ANGL)=814.437 | | E(DIHE)=4149.802 E(IMPR)=201.259 E(VDW )=1519.855 E(ELEC)=-31477.785 | | E(HARM)=0.000 E(CDIH)=4.784 E(NCS )=0.000 E(NOE )=85.452 | | 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)=182.280 E(kin)=43.998 temperature=2.036 | | Etotal =148.593 grad(E)=0.466 E(BOND)=33.956 E(ANGL)=31.243 | | E(DIHE)=5.509 E(IMPR)=10.218 E(VDW )=24.504 E(ELEC)=85.106 | | E(HARM)=0.000 E(CDIH)=1.026 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 | ------------------------------------------------------------------------------- NBONDS: found 1033307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22124.414 E(kin)=1632.603 temperature=75.556 | | Etotal =-23757.017 grad(E)=13.838 E(BOND)=1203.547 E(ANGL)=756.601 | | E(DIHE)=4140.687 E(IMPR)=192.747 E(VDW )=1649.890 E(ELEC)=-31791.925 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=86.434 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22075.114 E(kin)=1632.655 temperature=75.559 | | Etotal =-23707.769 grad(E)=14.158 E(BOND)=1176.684 E(ANGL)=777.970 | | E(DIHE)=4142.563 E(IMPR)=188.413 E(VDW )=1617.964 E(ELEC)=-31698.348 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=81.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.650 E(kin)=14.858 temperature=0.688 | | Etotal =33.406 grad(E)=0.224 E(BOND)=25.900 E(ANGL)=13.873 | | E(DIHE)=4.605 E(IMPR)=5.501 E(VDW )=26.363 E(ELEC)=50.961 | | E(HARM)=0.000 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=2.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21943.210 E(kin)=1662.379 temperature=76.934 | | Etotal =-23605.589 grad(E)=14.431 E(BOND)=1187.735 E(ANGL)=796.203 | | E(DIHE)=4146.183 E(IMPR)=194.836 E(VDW )=1568.909 E(ELEC)=-31588.066 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=83.679 | | 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 100 steps ----------------------- | E(kin)+E(total)=185.692 E(kin)=44.293 temperature=2.050 | | Etotal =148.454 grad(E)=0.456 E(BOND)=32.156 E(ANGL)=30.278 | | E(DIHE)=6.235 E(IMPR)=10.420 E(VDW )=55.263 E(ELEC)=130.698 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=3.860 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1033671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1034125 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22125.296 E(kin)=1618.785 temperature=74.917 | | Etotal =-23744.081 grad(E)=14.247 E(BOND)=1196.069 E(ANGL)=789.507 | | E(DIHE)=4128.791 E(IMPR)=188.779 E(VDW )=1590.805 E(ELEC)=-31723.725 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=80.600 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22116.006 E(kin)=1621.112 temperature=75.025 | | Etotal =-23737.118 grad(E)=14.064 E(BOND)=1169.852 E(ANGL)=762.322 | | E(DIHE)=4145.028 E(IMPR)=192.045 E(VDW )=1633.272 E(ELEC)=-31729.066 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=84.452 | | 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)=8.295 E(kin)=14.229 temperature=0.659 | | Etotal =16.802 grad(E)=0.203 E(BOND)=22.313 E(ANGL)=14.513 | | E(DIHE)=4.886 E(IMPR)=5.019 E(VDW )=24.257 E(ELEC)=29.205 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=2.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22000.809 E(kin)=1648.623 temperature=76.298 | | Etotal =-23649.432 grad(E)=14.308 E(BOND)=1181.774 E(ANGL)=784.909 | | E(DIHE)=4145.798 E(IMPR)=193.906 E(VDW )=1590.364 E(ELEC)=-31635.066 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=83.937 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.180 E(kin)=41.879 temperature=1.938 | | Etotal =136.495 grad(E)=0.427 E(BOND)=30.436 E(ANGL)=30.602 | | E(DIHE)=5.846 E(IMPR)=9.084 E(VDW )=56.149 E(ELEC)=126.848 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=3.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1034520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22096.990 E(kin)=1594.706 temperature=73.803 | | Etotal =-23691.696 grad(E)=14.332 E(BOND)=1192.541 E(ANGL)=809.852 | | E(DIHE)=4141.667 E(IMPR)=196.578 E(VDW )=1564.750 E(ELEC)=-31681.496 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=78.858 | | 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)=-22112.664 E(kin)=1616.570 temperature=74.814 | | Etotal =-23729.233 grad(E)=14.076 E(BOND)=1169.026 E(ANGL)=781.514 | | E(DIHE)=4134.317 E(IMPR)=193.314 E(VDW )=1559.209 E(ELEC)=-31654.045 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=81.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.690 E(kin)=10.508 temperature=0.486 | | Etotal =14.107 grad(E)=0.159 E(BOND)=18.769 E(ANGL)=14.028 | | E(DIHE)=3.850 E(IMPR)=4.572 E(VDW )=11.809 E(ELEC)=20.980 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=2.015 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22028.773 E(kin)=1640.610 temperature=75.927 | | Etotal =-23669.382 grad(E)=14.250 E(BOND)=1178.587 E(ANGL)=784.061 | | E(DIHE)=4142.928 E(IMPR)=193.758 E(VDW )=1582.575 E(ELEC)=-31639.811 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=83.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.841 E(kin)=39.187 temperature=1.814 | | Etotal =123.357 grad(E)=0.392 E(BOND)=28.519 E(ANGL)=27.454 | | E(DIHE)=7.352 E(IMPR)=8.196 E(VDW )=50.807 E(ELEC)=110.658 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=3.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : -0.00519 0.00912 0.00799 ang. mom. [amu A/ps] :-125870.11327-130545.26430 9820.79485 kin. ener. [Kcal/mol] : 0.07537 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-22615.338 E(kin)=1076.357 temperature=49.814 | | Etotal =-23691.696 grad(E)=14.332 E(BOND)=1192.541 E(ANGL)=809.852 | | E(DIHE)=4141.667 E(IMPR)=196.578 E(VDW )=1564.750 E(ELEC)=-31681.496 | | E(HARM)=0.000 E(CDIH)=5.554 E(NCS )=0.000 E(NOE )=78.858 | | 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 1035629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23195.611 E(kin)=1099.363 temperature=50.878 | | Etotal =-24294.974 grad(E)=11.766 E(BOND)=1067.668 E(ANGL)=657.318 | | E(DIHE)=4128.217 E(IMPR)=159.089 E(VDW )=1608.253 E(ELEC)=-31999.638 | | E(HARM)=0.000 E(CDIH)=5.911 E(NCS )=0.000 E(NOE )=78.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22990.949 E(kin)=1151.041 temperature=53.270 | | Etotal =-24141.990 grad(E)=12.128 E(BOND)=1060.994 E(ANGL)=683.628 | | E(DIHE)=4133.073 E(IMPR)=170.701 E(VDW )=1550.125 E(ELEC)=-31822.363 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=76.648 | | 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)=175.380 E(kin)=42.105 temperature=1.949 | | Etotal =141.021 grad(E)=0.558 E(BOND)=28.298 E(ANGL)=30.426 | | E(DIHE)=2.876 E(IMPR)=7.486 E(VDW )=22.415 E(ELEC)=97.760 | | E(HARM)=0.000 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=1.153 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1036608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23287.698 E(kin)=1093.230 temperature=50.594 | | Etotal =-24380.928 grad(E)=11.126 E(BOND)=1078.024 E(ANGL)=620.520 | | E(DIHE)=4136.423 E(IMPR)=152.683 E(VDW )=1735.039 E(ELEC)=-32188.669 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=80.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23251.051 E(kin)=1090.834 temperature=50.484 | | Etotal =-24341.885 grad(E)=11.475 E(BOND)=1042.217 E(ANGL)=638.944 | | E(DIHE)=4135.235 E(IMPR)=158.251 E(VDW )=1697.127 E(ELEC)=-32100.656 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=82.119 | | 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)=25.237 E(kin)=13.886 temperature=0.643 | | Etotal =26.095 grad(E)=0.249 E(BOND)=20.395 E(ANGL)=11.500 | | E(DIHE)=2.853 E(IMPR)=3.467 E(VDW )=43.073 E(ELEC)=66.670 | | E(HARM)=0.000 E(CDIH)=0.631 E(NCS )=0.000 E(NOE )=1.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23121.000 E(kin)=1120.938 temperature=51.877 | | Etotal =-24241.938 grad(E)=11.802 E(BOND)=1051.606 E(ANGL)=661.286 | | E(DIHE)=4134.154 E(IMPR)=164.476 E(VDW )=1623.626 E(ELEC)=-31961.509 | | E(HARM)=0.000 E(CDIH)=5.040 E(NCS )=0.000 E(NOE )=79.384 | | 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 100 steps ----------------------- | E(kin)+E(total)=180.585 E(kin)=43.463 temperature=2.011 | | Etotal =142.385 grad(E)=0.541 E(BOND)=26.391 E(ANGL)=32.065 | | E(DIHE)=3.062 E(IMPR)=8.531 E(VDW )=81.125 E(ELEC)=162.366 | | E(HARM)=0.000 E(CDIH)=0.692 E(NCS )=0.000 E(NOE )=2.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1037691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23280.732 E(kin)=1086.937 temperature=50.303 | | Etotal =-24367.669 grad(E)=11.235 E(BOND)=1045.689 E(ANGL)=639.157 | | E(DIHE)=4130.026 E(IMPR)=153.148 E(VDW )=1680.168 E(ELEC)=-32096.714 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=76.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23286.382 E(kin)=1079.529 temperature=49.960 | | Etotal =-24365.911 grad(E)=11.398 E(BOND)=1040.024 E(ANGL)=643.059 | | E(DIHE)=4133.910 E(IMPR)=155.043 E(VDW )=1708.660 E(ELEC)=-32125.806 | | E(HARM)=0.000 E(CDIH)=4.100 E(NCS )=0.000 E(NOE )=75.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.649 E(kin)=8.764 temperature=0.406 | | Etotal =11.081 grad(E)=0.145 E(BOND)=22.340 E(ANGL)=9.035 | | E(DIHE)=2.246 E(IMPR)=3.505 E(VDW )=17.711 E(ELEC)=29.786 | | E(HARM)=0.000 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=1.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23176.127 E(kin)=1107.135 temperature=51.238 | | Etotal =-24283.262 grad(E)=11.667 E(BOND)=1047.745 E(ANGL)=655.211 | | E(DIHE)=4134.073 E(IMPR)=161.332 E(VDW )=1651.971 E(ELEC)=-32016.275 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=77.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.833 E(kin)=40.817 temperature=1.889 | | Etotal =130.277 grad(E)=0.488 E(BOND)=25.700 E(ANGL)=28.044 | | E(DIHE)=2.818 E(IMPR)=8.508 E(VDW )=78.096 E(ELEC)=154.497 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=3.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1038662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1039926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23239.559 E(kin)=1061.340 temperature=49.119 | | Etotal =-24300.899 grad(E)=11.678 E(BOND)=1062.447 E(ANGL)=664.236 | | E(DIHE)=4134.585 E(IMPR)=161.666 E(VDW )=1631.504 E(ELEC)=-32038.251 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=79.160 | | 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)=-23259.936 E(kin)=1075.173 temperature=49.759 | | Etotal =-24335.110 grad(E)=11.477 E(BOND)=1038.254 E(ANGL)=653.531 | | E(DIHE)=4134.661 E(IMPR)=159.246 E(VDW )=1641.264 E(ELEC)=-32042.695 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=76.521 | | 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 50 steps ----------------------- | E(kin)+E(total)=11.276 E(kin)=6.949 temperature=0.322 | | Etotal =13.325 grad(E)=0.099 E(BOND)=21.728 E(ANGL)=8.521 | | E(DIHE)=3.828 E(IMPR)=3.135 E(VDW )=16.410 E(ELEC)=32.567 | | E(HARM)=0.000 E(CDIH)=0.719 E(NCS )=0.000 E(NOE )=2.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23197.080 E(kin)=1099.144 temperature=50.868 | | Etotal =-24296.224 grad(E)=11.620 E(BOND)=1045.372 E(ANGL)=654.791 | | E(DIHE)=4134.220 E(IMPR)=160.810 E(VDW )=1649.294 E(ELEC)=-32022.880 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=77.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=149.077 E(kin)=38.120 temperature=1.764 | | Etotal =115.228 grad(E)=0.434 E(BOND)=25.106 E(ANGL)=24.669 | | E(DIHE)=3.112 E(IMPR)=7.587 E(VDW )=68.286 E(ELEC)=135.270 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=3.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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 7249 SELRPN: 1477 atoms have been selected out of 7249 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 7249 SELRPN: 1477 atoms have been selected out of 7249 SELRPN: 1477 atoms have been selected out of 7249 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 SELRPN: 7249 atoms have been selected out of 7249 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 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 SELRPN: 8 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 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 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 SELRPN: 26 atoms have been selected out of 7249 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 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 SELRPN: 2 atoms have been selected out of 7249 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 170 atoms have been selected out of 7249 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 SELRPN: 188 atoms have been selected out of 7249 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7249 atoms have been selected out of 7249 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= 21747 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 velocity [A/ps] : -0.00213 0.00519 -0.00469 ang. mom. [amu A/ps] : 32607.01389 -1228.30885 -34212.98639 kin. ener. [Kcal/mol] : 0.02315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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)=-23763.258 E(kin)=537.640 temperature=24.882 | | Etotal =-24300.899 grad(E)=11.678 E(BOND)=1062.447 E(ANGL)=664.236 | | E(DIHE)=4134.585 E(IMPR)=161.666 E(VDW )=1631.504 E(ELEC)=-32038.251 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=79.160 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24361.264 E(kin)=562.260 temperature=26.021 | | Etotal =-24923.524 grad(E)=8.056 E(BOND)=922.555 E(ANGL)=527.069 | | E(DIHE)=4113.960 E(IMPR)=122.422 E(VDW )=1713.404 E(ELEC)=-32397.405 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=70.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24151.773 E(kin)=612.990 temperature=28.369 | | Etotal =-24764.762 grad(E)=8.815 E(BOND)=924.987 E(ANGL)=551.346 | | E(DIHE)=4121.135 E(IMPR)=132.929 E(VDW )=1632.074 E(ELEC)=-32204.114 | | E(HARM)=0.000 E(CDIH)=3.554 E(NCS )=0.000 E(NOE )=73.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.821 E(kin)=44.052 temperature=2.039 | | Etotal =145.664 grad(E)=0.736 E(BOND)=28.324 E(ANGL)=25.853 | | E(DIHE)=7.590 E(IMPR)=8.452 E(VDW )=36.927 E(ELEC)=118.101 | | E(HARM)=0.000 E(CDIH)=0.700 E(NCS )=0.000 E(NOE )=3.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1040614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24425.465 E(kin)=545.009 temperature=25.223 | | Etotal =-24970.474 grad(E)=7.681 E(BOND)=939.846 E(ANGL)=490.270 | | E(DIHE)=4130.164 E(IMPR)=124.458 E(VDW )=1803.501 E(ELEC)=-32535.442 | | E(HARM)=0.000 E(CDIH)=4.366 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24403.865 E(kin)=547.382 temperature=25.333 | | Etotal =-24951.247 grad(E)=7.963 E(BOND)=902.856 E(ANGL)=511.824 | | E(DIHE)=4122.767 E(IMPR)=123.909 E(VDW )=1771.522 E(ELEC)=-32458.853 | | E(HARM)=0.000 E(CDIH)=3.448 E(NCS )=0.000 E(NOE )=71.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.956 E(kin)=11.863 temperature=0.549 | | Etotal =16.993 grad(E)=0.259 E(BOND)=20.555 E(ANGL)=9.097 | | E(DIHE)=3.888 E(IMPR)=2.273 E(VDW )=26.600 E(ELEC)=43.741 | | E(HARM)=0.000 E(CDIH)=0.404 E(NCS )=0.000 E(NOE )=0.944 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24277.819 E(kin)=580.186 temperature=26.851 | | Etotal =-24858.005 grad(E)=8.389 E(BOND)=913.921 E(ANGL)=531.585 | | E(DIHE)=4121.951 E(IMPR)=128.419 E(VDW )=1701.798 E(ELEC)=-32331.483 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=72.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.446 E(kin)=46.008 temperature=2.129 | | Etotal =139.454 grad(E)=0.697 E(BOND)=27.107 E(ANGL)=27.678 | | E(DIHE)=6.085 E(IMPR)=7.658 E(VDW )=76.792 E(ELEC)=155.414 | | E(HARM)=0.000 E(CDIH)=0.574 E(NCS )=0.000 E(NOE )=2.521 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1041107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24412.900 E(kin)=546.745 temperature=25.303 | | Etotal =-24959.644 grad(E)=7.846 E(BOND)=924.590 E(ANGL)=506.937 | | E(DIHE)=4125.094 E(IMPR)=126.445 E(VDW )=1733.067 E(ELEC)=-32454.434 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=74.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24421.377 E(kin)=538.924 temperature=24.941 | | Etotal =-24960.301 grad(E)=7.904 E(BOND)=900.818 E(ANGL)=505.400 | | E(DIHE)=4129.754 E(IMPR)=124.656 E(VDW )=1782.372 E(ELEC)=-32481.586 | | E(HARM)=0.000 E(CDIH)=3.702 E(NCS )=0.000 E(NOE )=74.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.216 E(kin)=7.853 temperature=0.363 | | Etotal =9.172 grad(E)=0.169 E(BOND)=18.555 E(ANGL)=6.770 | | E(DIHE)=3.122 E(IMPR)=2.716 E(VDW )=25.553 E(ELEC)=30.079 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=1.825 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24325.671 E(kin)=566.432 temperature=26.214 | | Etotal =-24892.103 grad(E)=8.227 E(BOND)=909.553 E(ANGL)=522.857 | | E(DIHE)=4124.552 E(IMPR)=127.165 E(VDW )=1728.656 E(ELEC)=-32381.518 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=73.063 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.151 E(kin)=42.545 temperature=1.969 | | Etotal =123.768 grad(E)=0.621 E(BOND)=25.353 E(ANGL)=26.045 | | E(DIHE)=6.439 E(IMPR)=6.686 E(VDW )=74.778 E(ELEC)=146.324 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=2.550 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1041425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041764 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24371.796 E(kin)=519.264 temperature=24.031 | | Etotal =-24891.060 grad(E)=8.354 E(BOND)=930.046 E(ANGL)=534.528 | | E(DIHE)=4116.726 E(IMPR)=129.483 E(VDW )=1686.114 E(ELEC)=-32363.998 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=72.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24396.877 E(kin)=534.827 temperature=24.752 | | Etotal =-24931.704 grad(E)=7.988 E(BOND)=899.351 E(ANGL)=520.580 | | E(DIHE)=4123.178 E(IMPR)=127.220 E(VDW )=1700.339 E(ELEC)=-32380.078 | | E(HARM)=0.000 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=73.800 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.347 E(kin)=5.964 temperature=0.276 | | Etotal =15.464 grad(E)=0.132 E(BOND)=18.514 E(ANGL)=8.633 | | E(DIHE)=3.393 E(IMPR)=2.602 E(VDW )=18.377 E(ELEC)=31.067 | | E(HARM)=0.000 E(CDIH)=0.418 E(NCS )=0.000 E(NOE )=1.533 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24343.473 E(kin)=558.531 temperature=25.849 | | Etotal =-24902.003 grad(E)=8.167 E(BOND)=907.003 E(ANGL)=522.287 | | E(DIHE)=4124.209 E(IMPR)=127.179 E(VDW )=1721.577 E(ELEC)=-32381.158 | | E(HARM)=0.000 E(CDIH)=3.653 E(NCS )=0.000 E(NOE )=73.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.904 E(kin)=39.417 temperature=1.824 | | Etotal =108.824 grad(E)=0.552 E(BOND)=24.234 E(ANGL)=22.986 | | E(DIHE)=5.859 E(IMPR)=5.935 E(VDW )=66.547 E(ELEC)=127.671 | | E(HARM)=0.000 E(CDIH)=0.553 E(NCS )=0.000 E(NOE )=2.359 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.84573 3.47908 -11.67639 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= 21747 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24891.060 grad(E)=8.354 E(BOND)=930.046 E(ANGL)=534.528 | | E(DIHE)=4116.726 E(IMPR)=129.483 E(VDW )=1686.114 E(ELEC)=-32363.998 | | E(HARM)=0.000 E(CDIH)=3.707 E(NCS )=0.000 E(NOE )=72.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24899.317 grad(E)=8.159 E(BOND)=925.946 E(ANGL)=531.337 | | E(DIHE)=4116.714 E(IMPR)=128.713 E(VDW )=1685.979 E(ELEC)=-32364.015 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=72.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-24964.828 grad(E)=6.492 E(BOND)=892.665 E(ANGL)=506.398 | | E(DIHE)=4116.637 E(IMPR)=123.058 E(VDW )=1684.824 E(ELEC)=-32364.162 | | E(HARM)=0.000 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=72.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25069.594 grad(E)=4.661 E(BOND)=826.573 E(ANGL)=473.061 | | E(DIHE)=4116.815 E(IMPR)=121.909 E(VDW )=1681.499 E(ELEC)=-32364.719 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=71.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25099.249 grad(E)=6.781 E(BOND)=794.534 E(ANGL)=462.272 | | E(DIHE)=4116.754 E(IMPR)=136.028 E(VDW )=1678.394 E(ELEC)=-32362.252 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=71.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25107.485 grad(E)=4.383 E(BOND)=801.791 E(ANGL)=464.734 | | E(DIHE)=4116.735 E(IMPR)=117.902 E(VDW )=1679.313 E(ELEC)=-32363.037 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=71.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-25150.210 grad(E)=2.621 E(BOND)=780.917 E(ANGL)=451.424 | | E(DIHE)=4116.433 E(IMPR)=109.922 E(VDW )=1676.298 E(ELEC)=-32360.128 | | E(HARM)=0.000 E(CDIH)=3.520 E(NCS )=0.000 E(NOE )=71.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25153.696 grad(E)=3.208 E(BOND)=778.142 E(ANGL)=448.848 | | E(DIHE)=4116.366 E(IMPR)=111.789 E(VDW )=1675.273 E(ELEC)=-32359.031 | | E(HARM)=0.000 E(CDIH)=3.607 E(NCS )=0.000 E(NOE )=71.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25165.776 grad(E)=4.368 E(BOND)=770.170 E(ANGL)=442.790 | | E(DIHE)=4116.256 E(IMPR)=115.925 E(VDW )=1671.941 E(ELEC)=-32357.514 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=71.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25170.068 grad(E)=2.678 E(BOND)=771.823 E(ANGL)=444.131 | | E(DIHE)=4116.263 E(IMPR)=107.987 E(VDW )=1673.021 E(ELEC)=-32358.027 | | E(HARM)=0.000 E(CDIH)=3.521 E(NCS )=0.000 E(NOE )=71.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25187.081 grad(E)=1.991 E(BOND)=765.100 E(ANGL)=439.382 | | E(DIHE)=4116.398 E(IMPR)=105.209 E(VDW )=1670.912 E(ELEC)=-32358.661 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=71.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-25192.503 grad(E)=2.938 E(BOND)=761.701 E(ANGL)=436.569 | | E(DIHE)=4116.604 E(IMPR)=108.358 E(VDW )=1669.016 E(ELEC)=-32359.270 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=71.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25212.852 grad(E)=3.086 E(BOND)=757.747 E(ANGL)=430.386 | | E(DIHE)=4116.166 E(IMPR)=107.641 E(VDW )=1664.660 E(ELEC)=-32364.027 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=71.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25213.030 grad(E)=2.812 E(BOND)=757.685 E(ANGL)=430.629 | | E(DIHE)=4116.190 E(IMPR)=106.528 E(VDW )=1664.998 E(ELEC)=-32363.625 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=71.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25228.869 grad(E)=2.798 E(BOND)=756.996 E(ANGL)=426.577 | | E(DIHE)=4115.722 E(IMPR)=107.616 E(VDW )=1661.112 E(ELEC)=-32371.545 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=71.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25229.270 grad(E)=2.387 E(BOND)=756.611 E(ANGL)=426.790 | | E(DIHE)=4115.769 E(IMPR)=105.813 E(VDW )=1661.596 E(ELEC)=-32370.475 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=71.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25246.347 grad(E)=1.682 E(BOND)=757.137 E(ANGL)=423.290 | | E(DIHE)=4115.920 E(IMPR)=102.629 E(VDW )=1658.934 E(ELEC)=-32378.844 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=71.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25250.890 grad(E)=2.359 E(BOND)=760.987 E(ANGL)=422.234 | | E(DIHE)=4116.144 E(IMPR)=104.034 E(VDW )=1656.967 E(ELEC)=-32385.896 | | E(HARM)=0.000 E(CDIH)=3.328 E(NCS )=0.000 E(NOE )=71.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25271.571 grad(E)=2.711 E(BOND)=764.777 E(ANGL)=418.780 | | E(DIHE)=4115.450 E(IMPR)=105.295 E(VDW )=1653.579 E(ELEC)=-32404.165 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=71.515 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25271.580 grad(E)=2.657 E(BOND)=764.591 E(ANGL)=418.759 | | E(DIHE)=4115.461 E(IMPR)=105.077 E(VDW )=1653.632 E(ELEC)=-32403.806 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=71.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-25280.716 grad(E)=3.962 E(BOND)=771.626 E(ANGL)=419.181 | | E(DIHE)=4115.179 E(IMPR)=109.456 E(VDW )=1651.717 E(ELEC)=-32422.942 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=71.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25284.857 grad(E)=2.358 E(BOND)=767.649 E(ANGL)=418.234 | | E(DIHE)=4115.248 E(IMPR)=102.967 E(VDW )=1652.231 E(ELEC)=-32416.099 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=71.718 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25297.008 grad(E)=1.803 E(BOND)=769.328 E(ANGL)=416.617 | | E(DIHE)=4115.107 E(IMPR)=101.098 E(VDW )=1651.395 E(ELEC)=-32425.625 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=71.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-25297.336 grad(E)=2.102 E(BOND)=770.209 E(ANGL)=416.576 | | E(DIHE)=4115.088 E(IMPR)=101.851 E(VDW )=1651.286 E(ELEC)=-32427.464 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=71.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25304.268 grad(E)=2.276 E(BOND)=772.984 E(ANGL)=415.619 | | E(DIHE)=4114.912 E(IMPR)=101.861 E(VDW )=1650.717 E(ELEC)=-32435.581 | | E(HARM)=0.000 E(CDIH)=3.256 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= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-25304.960 grad(E)=1.680 E(BOND)=771.899 E(ANGL)=415.576 | | E(DIHE)=4114.945 E(IMPR)=100.331 E(VDW )=1650.809 E(ELEC)=-32433.704 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=71.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25312.377 grad(E)=1.226 E(BOND)=770.936 E(ANGL)=414.281 | | E(DIHE)=4114.829 E(IMPR)=99.085 E(VDW )=1650.467 E(ELEC)=-32437.027 | | E(HARM)=0.000 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=71.930 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-25315.179 grad(E)=1.793 E(BOND)=771.232 E(ANGL)=413.757 | | E(DIHE)=4114.736 E(IMPR)=100.587 E(VDW )=1650.236 E(ELEC)=-32440.670 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=71.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-25326.920 grad(E)=1.717 E(BOND)=768.102 E(ANGL)=413.221 | | E(DIHE)=4113.653 E(IMPR)=100.130 E(VDW )=1650.028 E(ELEC)=-32446.913 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=71.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-25327.186 grad(E)=1.993 E(BOND)=768.014 E(ANGL)=413.480 | | E(DIHE)=4113.478 E(IMPR)=100.927 E(VDW )=1650.055 E(ELEC)=-32448.001 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=71.861 | | 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= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-25332.133 grad(E)=3.221 E(BOND)=765.116 E(ANGL)=414.820 | | E(DIHE)=4112.953 E(IMPR)=104.949 E(VDW )=1650.911 E(ELEC)=-32455.733 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=71.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-25334.747 grad(E)=1.890 E(BOND)=765.474 E(ANGL)=413.881 | | E(DIHE)=4113.133 E(IMPR)=100.316 E(VDW )=1650.489 E(ELEC)=-32452.875 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=71.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25343.001 grad(E)=1.224 E(BOND)=763.128 E(ANGL)=413.569 | | E(DIHE)=4113.059 E(IMPR)=98.924 E(VDW )=1651.149 E(ELEC)=-32457.597 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=71.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-25343.397 grad(E)=1.469 E(BOND)=763.046 E(ANGL)=413.781 | | E(DIHE)=4113.050 E(IMPR)=99.454 E(VDW )=1651.381 E(ELEC)=-32458.879 | | E(HARM)=0.000 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=71.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-25348.677 grad(E)=1.607 E(BOND)=761.536 E(ANGL)=413.282 | | E(DIHE)=4112.974 E(IMPR)=99.646 E(VDW )=1651.777 E(ELEC)=-32462.452 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=71.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25348.678 grad(E)=1.623 E(BOND)=761.530 E(ANGL)=413.283 | | E(DIHE)=4112.974 E(IMPR)=99.682 E(VDW )=1651.782 E(ELEC)=-32462.487 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=71.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25354.371 grad(E)=1.423 E(BOND)=760.594 E(ANGL)=412.602 | | E(DIHE)=4112.981 E(IMPR)=99.029 E(VDW )=1652.416 E(ELEC)=-32466.371 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=71.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25354.405 grad(E)=1.537 E(BOND)=760.604 E(ANGL)=412.600 | | E(DIHE)=4112.984 E(IMPR)=99.260 E(VDW )=1652.479 E(ELEC)=-32466.699 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=71.561 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-25361.413 grad(E)=1.229 E(BOND)=760.245 E(ANGL)=411.371 | | E(DIHE)=4112.992 E(IMPR)=98.124 E(VDW )=1653.567 E(ELEC)=-32472.040 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=71.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25362.487 grad(E)=1.720 E(BOND)=760.783 E(ANGL)=411.171 | | E(DIHE)=4113.017 E(IMPR)=99.019 E(VDW )=1654.286 E(ELEC)=-32475.091 | | E(HARM)=0.000 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=71.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-25367.952 grad(E)=1.983 E(BOND)=763.557 E(ANGL)=410.459 | | E(DIHE)=4113.352 E(IMPR)=99.749 E(VDW )=1657.098 E(ELEC)=-32486.568 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=71.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-25368.592 grad(E)=1.439 E(BOND)=762.530 E(ANGL)=410.409 | | E(DIHE)=4113.260 E(IMPR)=98.248 E(VDW )=1656.359 E(ELEC)=-32483.770 | | E(HARM)=0.000 E(CDIH)=2.999 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25374.797 grad(E)=0.971 E(BOND)=763.927 E(ANGL)=409.456 | | E(DIHE)=4113.343 E(IMPR)=97.588 E(VDW )=1657.912 E(ELEC)=-32491.327 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=71.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-25376.388 grad(E)=1.317 E(BOND)=766.331 E(ANGL)=409.376 | | E(DIHE)=4113.452 E(IMPR)=98.393 E(VDW )=1659.316 E(ELEC)=-32497.530 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=71.198 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-25381.952 grad(E)=1.741 E(BOND)=768.586 E(ANGL)=408.658 | | E(DIHE)=4113.525 E(IMPR)=99.287 E(VDW )=1662.047 E(ELEC)=-32507.984 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=70.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-25382.077 grad(E)=1.508 E(BOND)=768.087 E(ANGL)=408.627 | | E(DIHE)=4113.502 E(IMPR)=98.713 E(VDW )=1661.673 E(ELEC)=-32506.643 | | E(HARM)=0.000 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=71.007 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25385.971 grad(E)=1.930 E(BOND)=769.816 E(ANGL)=407.784 | | E(DIHE)=4113.566 E(IMPR)=99.519 E(VDW )=1664.406 E(ELEC)=-32514.773 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=70.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-25386.401 grad(E)=1.422 E(BOND)=769.138 E(ANGL)=407.835 | | E(DIHE)=4113.546 E(IMPR)=98.425 E(VDW )=1663.720 E(ELEC)=-32512.830 | | E(HARM)=0.000 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=70.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-25391.035 grad(E)=1.059 E(BOND)=769.524 E(ANGL)=406.723 | | E(DIHE)=4113.556 E(IMPR)=97.824 E(VDW )=1665.839 E(ELEC)=-32518.112 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=70.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-25391.237 grad(E)=1.280 E(BOND)=769.860 E(ANGL)=406.567 | | E(DIHE)=4113.572 E(IMPR)=98.240 E(VDW )=1666.409 E(ELEC)=-32519.461 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=70.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-25395.284 grad(E)=1.281 E(BOND)=769.800 E(ANGL)=405.916 | | E(DIHE)=4113.648 E(IMPR)=98.067 E(VDW )=1668.894 E(ELEC)=-32525.024 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=70.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-25395.288 grad(E)=1.325 E(BOND)=769.825 E(ANGL)=405.912 | | E(DIHE)=4113.651 E(IMPR)=98.146 E(VDW )=1668.983 E(ELEC)=-32525.215 | | E(HARM)=0.000 E(CDIH)=3.036 E(NCS )=0.000 E(NOE )=70.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25399.970 grad(E)=1.042 E(BOND)=769.106 E(ANGL)=405.762 | | E(DIHE)=4113.645 E(IMPR)=97.224 E(VDW )=1671.593 E(ELEC)=-32530.508 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=70.186 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-25400.087 grad(E)=1.210 E(BOND)=769.152 E(ANGL)=405.853 | | E(DIHE)=4113.654 E(IMPR)=97.464 E(VDW )=1672.096 E(ELEC)=-32531.481 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=70.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-25404.544 grad(E)=1.191 E(BOND)=767.160 E(ANGL)=405.552 | | E(DIHE)=4113.415 E(IMPR)=97.449 E(VDW )=1674.633 E(ELEC)=-32535.807 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=70.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-25404.602 grad(E)=1.334 E(BOND)=767.037 E(ANGL)=405.600 | | E(DIHE)=4113.389 E(IMPR)=97.712 E(VDW )=1674.972 E(ELEC)=-32536.357 | | E(HARM)=0.000 E(CDIH)=2.978 E(NCS )=0.000 E(NOE )=70.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-25407.412 grad(E)=1.524 E(BOND)=765.458 E(ANGL)=405.139 | | E(DIHE)=4113.011 E(IMPR)=98.609 E(VDW )=1677.972 E(ELEC)=-32540.681 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=70.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-25407.880 grad(E)=1.043 E(BOND)=765.654 E(ANGL)=405.120 | | E(DIHE)=4113.105 E(IMPR)=97.555 E(VDW )=1677.123 E(ELEC)=-32539.500 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=70.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25410.810 grad(E)=0.715 E(BOND)=764.592 E(ANGL)=404.497 | | E(DIHE)=4112.928 E(IMPR)=97.043 E(VDW )=1678.436 E(ELEC)=-32541.396 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=70.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-25411.618 grad(E)=0.980 E(BOND)=764.244 E(ANGL)=404.303 | | E(DIHE)=4112.790 E(IMPR)=97.314 E(VDW )=1679.625 E(ELEC)=-32543.036 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=70.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-25413.985 grad(E)=1.529 E(BOND)=764.344 E(ANGL)=404.077 | | E(DIHE)=4112.475 E(IMPR)=98.091 E(VDW )=1681.615 E(ELEC)=-32547.678 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=70.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-25414.190 grad(E)=1.173 E(BOND)=764.186 E(ANGL)=404.040 | | E(DIHE)=4112.540 E(IMPR)=97.439 E(VDW )=1681.162 E(ELEC)=-32546.657 | | E(HARM)=0.000 E(CDIH)=3.035 E(NCS )=0.000 E(NOE )=70.065 | | 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= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25416.988 grad(E)=0.979 E(BOND)=764.629 E(ANGL)=403.840 | | E(DIHE)=4112.362 E(IMPR)=97.202 E(VDW )=1682.788 E(ELEC)=-32550.871 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=70.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-25417.010 grad(E)=1.067 E(BOND)=764.723 E(ANGL)=403.855 | | E(DIHE)=4112.347 E(IMPR)=97.330 E(VDW )=1682.950 E(ELEC)=-32551.276 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=70.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-25420.000 grad(E)=0.826 E(BOND)=764.987 E(ANGL)=403.389 | | E(DIHE)=4112.268 E(IMPR)=96.899 E(VDW )=1684.593 E(ELEC)=-32555.270 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=70.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-25420.265 grad(E)=1.073 E(BOND)=765.291 E(ANGL)=403.349 | | E(DIHE)=4112.245 E(IMPR)=97.265 E(VDW )=1685.274 E(ELEC)=-32556.859 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=70.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-25422.998 grad(E)=1.176 E(BOND)=766.006 E(ANGL)=402.612 | | E(DIHE)=4112.123 E(IMPR)=97.578 E(VDW )=1687.859 E(ELEC)=-32562.508 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=70.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25423.070 grad(E)=1.002 E(BOND)=765.810 E(ANGL)=402.650 | | E(DIHE)=4112.137 E(IMPR)=97.267 E(VDW )=1687.491 E(ELEC)=-32561.729 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=70.211 | | 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= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25425.800 grad(E)=0.776 E(BOND)=766.887 E(ANGL)=402.086 | | E(DIHE)=4112.192 E(IMPR)=96.688 E(VDW )=1689.561 E(ELEC)=-32566.548 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=70.188 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-25425.838 grad(E)=0.868 E(BOND)=767.116 E(ANGL)=402.062 | | E(DIHE)=4112.202 E(IMPR)=96.780 E(VDW )=1689.844 E(ELEC)=-32567.183 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=70.186 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-25428.317 grad(E)=0.900 E(BOND)=768.337 E(ANGL)=401.784 | | E(DIHE)=4112.184 E(IMPR)=96.770 E(VDW )=1691.810 E(ELEC)=-32572.399 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=70.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-25428.414 grad(E)=1.097 E(BOND)=768.752 E(ANGL)=401.793 | | E(DIHE)=4112.183 E(IMPR)=97.047 E(VDW )=1692.297 E(ELEC)=-32573.653 | | E(HARM)=0.000 E(CDIH)=3.032 E(NCS )=0.000 E(NOE )=70.136 | | 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= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25430.716 grad(E)=1.007 E(BOND)=770.390 E(ANGL)=401.861 | | E(DIHE)=4112.070 E(IMPR)=97.058 E(VDW )=1695.051 E(ELEC)=-32580.179 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=70.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25430.743 grad(E)=0.904 E(BOND)=770.185 E(ANGL)=401.822 | | E(DIHE)=4112.080 E(IMPR)=96.898 E(VDW )=1694.779 E(ELEC)=-32579.550 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=70.089 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-25433.026 grad(E)=0.648 E(BOND)=770.000 E(ANGL)=401.625 | | E(DIHE)=4112.018 E(IMPR)=96.479 E(VDW )=1696.638 E(ELEC)=-32582.819 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=70.052 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-25433.588 grad(E)=0.916 E(BOND)=770.236 E(ANGL)=401.709 | | E(DIHE)=4111.981 E(IMPR)=96.711 E(VDW )=1698.167 E(ELEC)=-32585.432 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=70.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-25434.574 grad(E)=1.716 E(BOND)=769.772 E(ANGL)=401.455 | | E(DIHE)=4111.711 E(IMPR)=97.790 E(VDW )=1701.749 E(ELEC)=-32590.152 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=70.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-25435.309 grad(E)=0.973 E(BOND)=769.786 E(ANGL)=401.439 | | E(DIHE)=4111.811 E(IMPR)=96.564 E(VDW )=1700.310 E(ELEC)=-32588.289 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=70.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25437.441 grad(E)=0.711 E(BOND)=769.122 E(ANGL)=400.965 | | E(DIHE)=4111.765 E(IMPR)=96.166 E(VDW )=1702.518 E(ELEC)=-32591.066 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=70.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-25437.571 grad(E)=0.884 E(BOND)=769.037 E(ANGL)=400.898 | | E(DIHE)=4111.757 E(IMPR)=96.349 E(VDW )=1703.227 E(ELEC)=-32591.938 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=70.055 | | 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= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-25439.556 grad(E)=0.806 E(BOND)=768.581 E(ANGL)=400.513 | | E(DIHE)=4112.050 E(IMPR)=96.032 E(VDW )=1705.739 E(ELEC)=-32595.585 | | E(HARM)=0.000 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=70.099 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-25439.564 grad(E)=0.859 E(BOND)=768.579 E(ANGL)=400.504 | | E(DIHE)=4112.072 E(IMPR)=96.086 E(VDW )=1705.913 E(ELEC)=-32595.832 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=70.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25441.390 grad(E)=0.773 E(BOND)=768.275 E(ANGL)=400.341 | | E(DIHE)=4112.205 E(IMPR)=95.874 E(VDW )=1708.556 E(ELEC)=-32599.823 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=70.141 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25441.392 grad(E)=0.748 E(BOND)=768.271 E(ANGL)=400.338 | | E(DIHE)=4112.201 E(IMPR)=95.846 E(VDW )=1708.473 E(ELEC)=-32599.700 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=70.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-25443.213 grad(E)=0.571 E(BOND)=767.662 E(ANGL)=400.262 | | E(DIHE)=4112.164 E(IMPR)=95.529 E(VDW )=1710.503 E(ELEC)=-32602.590 | | E(HARM)=0.000 E(CDIH)=3.102 E(NCS )=0.000 E(NOE )=70.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-25443.413 grad(E)=0.759 E(BOND)=767.568 E(ANGL)=400.344 | | E(DIHE)=4112.160 E(IMPR)=95.677 E(VDW )=1711.453 E(ELEC)=-32603.913 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=70.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-25445.170 grad(E)=1.076 E(BOND)=766.861 E(ANGL)=399.822 | | E(DIHE)=4112.126 E(IMPR)=96.158 E(VDW )=1714.546 E(ELEC)=-32607.986 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=70.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25445.201 grad(E)=0.948 E(BOND)=766.894 E(ANGL)=399.849 | | E(DIHE)=4112.128 E(IMPR)=95.962 E(VDW )=1714.183 E(ELEC)=-32607.517 | | E(HARM)=0.000 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=70.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25446.839 grad(E)=0.853 E(BOND)=766.834 E(ANGL)=399.374 | | E(DIHE)=4112.184 E(IMPR)=95.937 E(VDW )=1717.059 E(ELEC)=-32611.486 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=70.187 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25446.851 grad(E)=0.784 E(BOND)=766.813 E(ANGL)=399.392 | | E(DIHE)=4112.178 E(IMPR)=95.851 E(VDW )=1716.834 E(ELEC)=-32611.181 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=70.186 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-25448.459 grad(E)=0.576 E(BOND)=767.112 E(ANGL)=399.025 | | E(DIHE)=4112.156 E(IMPR)=95.736 E(VDW )=1718.728 E(ELEC)=-32614.453 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=70.179 | | 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= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-25448.817 grad(E)=0.819 E(BOND)=767.562 E(ANGL)=398.893 | | E(DIHE)=4112.151 E(IMPR)=96.071 E(VDW )=1720.164 E(ELEC)=-32616.886 | | E(HARM)=0.000 E(CDIH)=3.050 E(NCS )=0.000 E(NOE )=70.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-25449.751 grad(E)=1.248 E(BOND)=769.087 E(ANGL)=398.701 | | E(DIHE)=4112.001 E(IMPR)=97.066 E(VDW )=1723.689 E(ELEC)=-32623.584 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=70.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-25450.107 grad(E)=0.768 E(BOND)=768.452 E(ANGL)=398.692 | | E(DIHE)=4112.049 E(IMPR)=96.255 E(VDW )=1722.462 E(ELEC)=-32621.280 | | E(HARM)=0.000 E(CDIH)=3.071 E(NCS )=0.000 E(NOE )=70.194 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25451.636 grad(E)=0.543 E(BOND)=769.204 E(ANGL)=398.587 | | E(DIHE)=4112.001 E(IMPR)=96.169 E(VDW )=1724.452 E(ELEC)=-32625.368 | | E(HARM)=0.000 E(CDIH)=3.098 E(NCS )=0.000 E(NOE )=70.222 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-25451.847 grad(E)=0.725 E(BOND)=769.781 E(ANGL)=398.635 | | E(DIHE)=4111.983 E(IMPR)=96.416 E(VDW )=1725.533 E(ELEC)=-32627.549 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=70.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-25453.162 grad(E)=0.902 E(BOND)=770.541 E(ANGL)=398.462 | | E(DIHE)=4111.978 E(IMPR)=96.798 E(VDW )=1728.155 E(ELEC)=-32632.435 | | E(HARM)=0.000 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=70.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-25453.193 grad(E)=0.776 E(BOND)=770.400 E(ANGL)=398.460 | | E(DIHE)=4111.977 E(IMPR)=96.615 E(VDW )=1727.803 E(ELEC)=-32631.789 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=70.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25454.820 grad(E)=0.579 E(BOND)=770.606 E(ANGL)=398.169 | | E(DIHE)=4112.062 E(IMPR)=96.370 E(VDW )=1730.129 E(ELEC)=-32635.455 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=70.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-25454.893 grad(E)=0.703 E(BOND)=770.756 E(ANGL)=398.152 | | E(DIHE)=4112.088 E(IMPR)=96.485 E(VDW )=1730.751 E(ELEC)=-32636.417 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=70.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-25456.642 grad(E)=0.578 E(BOND)=770.457 E(ANGL)=397.762 | | E(DIHE)=4112.069 E(IMPR)=96.134 E(VDW )=1733.485 E(ELEC)=-32639.899 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=70.292 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-25456.763 grad(E)=0.737 E(BOND)=770.491 E(ANGL)=397.717 | | E(DIHE)=4112.071 E(IMPR)=96.233 E(VDW )=1734.434 E(ELEC)=-32641.086 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=70.301 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-25457.617 grad(E)=1.283 E(BOND)=770.177 E(ANGL)=397.987 | | E(DIHE)=4112.096 E(IMPR)=96.687 E(VDW )=1738.203 E(ELEC)=-32646.241 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=70.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-25457.975 grad(E)=0.790 E(BOND)=770.175 E(ANGL)=397.813 | | E(DIHE)=4112.084 E(IMPR)=96.086 E(VDW )=1736.863 E(ELEC)=-32644.430 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=70.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25459.269 grad(E)=0.599 E(BOND)=769.863 E(ANGL)=398.129 | | E(DIHE)=4112.107 E(IMPR)=95.785 E(VDW )=1739.263 E(ELEC)=-32647.859 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=70.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-25459.275 grad(E)=0.641 E(BOND)=769.861 E(ANGL)=398.165 | | E(DIHE)=4112.110 E(IMPR)=95.814 E(VDW )=1739.441 E(ELEC)=-32648.109 | | E(HARM)=0.000 E(CDIH)=3.094 E(NCS )=0.000 E(NOE )=70.350 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-25460.368 grad(E)=0.552 E(BOND)=769.485 E(ANGL)=398.067 | | E(DIHE)=4112.049 E(IMPR)=95.719 E(VDW )=1741.136 E(ELEC)=-32650.211 | | E(HARM)=0.000 E(CDIH)=3.020 E(NCS )=0.000 E(NOE )=70.367 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-25460.459 grad(E)=0.724 E(BOND)=769.421 E(ANGL)=398.078 | | E(DIHE)=4112.027 E(IMPR)=95.870 E(VDW )=1741.795 E(ELEC)=-32651.018 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=70.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-25461.474 grad(E)=0.747 E(BOND)=769.004 E(ANGL)=397.689 | | E(DIHE)=4111.980 E(IMPR)=96.023 E(VDW )=1744.192 E(ELEC)=-32653.684 | | E(HARM)=0.000 E(CDIH)=2.927 E(NCS )=0.000 E(NOE )=70.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-25461.495 grad(E)=0.647 E(BOND)=769.030 E(ANGL)=397.720 | | E(DIHE)=4111.985 E(IMPR)=95.904 E(VDW )=1743.889 E(ELEC)=-32653.351 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=70.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-25462.685 grad(E)=0.493 E(BOND)=768.585 E(ANGL)=397.272 | | E(DIHE)=4112.078 E(IMPR)=95.736 E(VDW )=1745.542 E(ELEC)=-32655.237 | | E(HARM)=0.000 E(CDIH)=2.951 E(NCS )=0.000 E(NOE )=70.388 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-25462.966 grad(E)=0.717 E(BOND)=768.433 E(ANGL)=397.036 | | E(DIHE)=4112.157 E(IMPR)=95.904 E(VDW )=1746.844 E(ELEC)=-32656.696 | | E(HARM)=0.000 E(CDIH)=2.968 E(NCS )=0.000 E(NOE )=70.389 | | 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= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-25463.974 grad(E)=0.912 E(BOND)=768.578 E(ANGL)=396.642 | | E(DIHE)=4112.346 E(IMPR)=95.947 E(VDW )=1749.688 E(ELEC)=-32660.557 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=70.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-25464.084 grad(E)=0.672 E(BOND)=768.484 E(ANGL)=396.696 | | E(DIHE)=4112.299 E(IMPR)=95.699 E(VDW )=1749.000 E(ELEC)=-32659.635 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=70.380 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25465.425 grad(E)=0.472 E(BOND)=768.874 E(ANGL)=396.511 | | E(DIHE)=4112.288 E(IMPR)=95.626 E(VDW )=1750.743 E(ELEC)=-32662.798 | | E(HARM)=0.000 E(CDIH)=2.969 E(NCS )=0.000 E(NOE )=70.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-25465.636 grad(E)=0.635 E(BOND)=769.273 E(ANGL)=396.519 | | E(DIHE)=4112.288 E(IMPR)=95.832 E(VDW )=1751.777 E(ELEC)=-32664.637 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=70.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-25466.634 grad(E)=0.940 E(BOND)=770.242 E(ANGL)=396.101 | | E(DIHE)=4112.555 E(IMPR)=96.146 E(VDW )=1754.137 E(ELEC)=-32669.038 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=70.312 | | 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= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-25466.718 grad(E)=0.722 E(BOND)=769.970 E(ANGL)=396.154 | | E(DIHE)=4112.493 E(IMPR)=95.889 E(VDW )=1753.616 E(ELEC)=-32668.081 | | E(HARM)=0.000 E(CDIH)=2.920 E(NCS )=0.000 E(NOE )=70.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-25467.630 grad(E)=0.724 E(BOND)=770.712 E(ANGL)=395.690 | | E(DIHE)=4112.739 E(IMPR)=95.803 E(VDW )=1755.563 E(ELEC)=-32671.333 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=70.294 | | 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= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-25467.653 grad(E)=0.618 E(BOND)=770.583 E(ANGL)=395.735 | | E(DIHE)=4112.704 E(IMPR)=95.720 E(VDW )=1755.296 E(ELEC)=-32670.893 | | E(HARM)=0.000 E(CDIH)=2.904 E(NCS )=0.000 E(NOE )=70.297 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-25468.626 grad(E)=0.443 E(BOND)=770.828 E(ANGL)=395.464 | | E(DIHE)=4112.771 E(IMPR)=95.491 E(VDW )=1756.596 E(ELEC)=-32672.980 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=70.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-25468.844 grad(E)=0.619 E(BOND)=771.149 E(ANGL)=395.342 | | E(DIHE)=4112.829 E(IMPR)=95.584 E(VDW )=1757.580 E(ELEC)=-32674.535 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=70.297 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-25469.991 grad(E)=0.722 E(BOND)=771.741 E(ANGL)=395.204 | | E(DIHE)=4113.040 E(IMPR)=95.585 E(VDW )=1759.838 E(ELEC)=-32678.599 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=70.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-25469.993 grad(E)=0.695 E(BOND)=771.711 E(ANGL)=395.203 | | E(DIHE)=4113.032 E(IMPR)=95.560 E(VDW )=1759.756 E(ELEC)=-32678.454 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=70.331 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-25471.172 grad(E)=0.588 E(BOND)=772.362 E(ANGL)=395.138 | | E(DIHE)=4113.194 E(IMPR)=95.425 E(VDW )=1761.886 E(ELEC)=-32682.352 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=70.362 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-25471.172 grad(E)=0.603 E(BOND)=772.387 E(ANGL)=395.141 | | E(DIHE)=4113.199 E(IMPR)=95.439 E(VDW )=1761.945 E(ELEC)=-32682.458 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=70.363 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-25472.276 grad(E)=0.535 E(BOND)=772.450 E(ANGL)=394.748 | | E(DIHE)=4113.299 E(IMPR)=95.236 E(VDW )=1763.629 E(ELEC)=-32684.794 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=70.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-25472.344 grad(E)=0.678 E(BOND)=772.542 E(ANGL)=394.668 | | E(DIHE)=4113.334 E(IMPR)=95.322 E(VDW )=1764.172 E(ELEC)=-32685.535 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=70.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-25473.128 grad(E)=0.816 E(BOND)=772.269 E(ANGL)=394.192 | | E(DIHE)=4113.559 E(IMPR)=95.217 E(VDW )=1766.397 E(ELEC)=-32687.913 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=70.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-25473.225 grad(E)=0.590 E(BOND)=772.285 E(ANGL)=394.277 | | E(DIHE)=4113.501 E(IMPR)=95.049 E(VDW )=1765.839 E(ELEC)=-32687.324 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=70.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-25474.166 grad(E)=0.421 E(BOND)=771.665 E(ANGL)=394.067 | | E(DIHE)=4113.528 E(IMPR)=94.910 E(VDW )=1767.033 E(ELEC)=-32688.500 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=70.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-25474.355 grad(E)=0.583 E(BOND)=771.369 E(ANGL)=394.001 | | E(DIHE)=4113.551 E(IMPR)=95.041 E(VDW )=1767.870 E(ELEC)=-32689.308 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=70.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-25475.013 grad(E)=0.972 E(BOND)=770.786 E(ANGL)=394.350 | | E(DIHE)=4113.576 E(IMPR)=95.450 E(VDW )=1769.766 E(ELEC)=-32691.974 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=70.209 | | 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= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-25475.141 grad(E)=0.673 E(BOND)=770.899 E(ANGL)=394.215 | | E(DIHE)=4113.567 E(IMPR)=95.116 E(VDW )=1769.217 E(ELEC)=-32691.211 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=70.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-25476.092 grad(E)=0.478 E(BOND)=770.711 E(ANGL)=394.559 | | E(DIHE)=4113.610 E(IMPR)=94.960 E(VDW )=1770.559 E(ELEC)=-32693.471 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=70.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-25476.137 grad(E)=0.578 E(BOND)=770.708 E(ANGL)=394.682 | | E(DIHE)=4113.623 E(IMPR)=95.039 E(VDW )=1770.923 E(ELEC)=-32694.074 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=70.201 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-25477.125 grad(E)=0.443 E(BOND)=770.700 E(ANGL)=394.678 | | E(DIHE)=4113.590 E(IMPR)=94.929 E(VDW )=1772.201 E(ELEC)=-32696.158 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=70.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-25477.258 grad(E)=0.604 E(BOND)=770.799 E(ANGL)=394.741 | | E(DIHE)=4113.579 E(IMPR)=95.066 E(VDW )=1772.880 E(ELEC)=-32697.248 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=70.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-25478.160 grad(E)=0.732 E(BOND)=770.964 E(ANGL)=394.221 | | E(DIHE)=4113.550 E(IMPR)=95.214 E(VDW )=1774.816 E(ELEC)=-32699.859 | | E(HARM)=0.000 E(CDIH)=2.859 E(NCS )=0.000 E(NOE )=70.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-25478.196 grad(E)=0.605 E(BOND)=770.899 E(ANGL)=394.282 | | E(DIHE)=4113.554 E(IMPR)=95.077 E(VDW )=1774.497 E(ELEC)=-32699.436 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=70.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-25479.167 grad(E)=0.539 E(BOND)=771.175 E(ANGL)=393.734 | | E(DIHE)=4113.611 E(IMPR)=94.994 E(VDW )=1776.113 E(ELEC)=-32701.699 | | E(HARM)=0.000 E(CDIH)=2.884 E(NCS )=0.000 E(NOE )=70.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-25479.168 grad(E)=0.558 E(BOND)=771.193 E(ANGL)=393.719 | | E(DIHE)=4113.613 E(IMPR)=95.010 E(VDW )=1776.172 E(ELEC)=-32701.781 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=70.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-25479.997 grad(E)=0.646 E(BOND)=771.907 E(ANGL)=393.467 | | E(DIHE)=4113.615 E(IMPR)=95.081 E(VDW )=1777.582 E(ELEC)=-32704.462 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=69.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-25479.997 grad(E)=0.644 E(BOND)=771.905 E(ANGL)=393.467 | | E(DIHE)=4113.615 E(IMPR)=95.080 E(VDW )=1777.579 E(ELEC)=-32704.457 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=69.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-25480.780 grad(E)=0.547 E(BOND)=772.964 E(ANGL)=393.582 | | E(DIHE)=4113.565 E(IMPR)=94.977 E(VDW )=1778.936 E(ELEC)=-32707.519 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=69.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-25480.782 grad(E)=0.517 E(BOND)=772.900 E(ANGL)=393.570 | | E(DIHE)=4113.567 E(IMPR)=94.955 E(VDW )=1778.865 E(ELEC)=-32707.359 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=69.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-25481.523 grad(E)=0.402 E(BOND)=773.355 E(ANGL)=393.714 | | E(DIHE)=4113.565 E(IMPR)=94.801 E(VDW )=1779.598 E(ELEC)=-32709.229 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=69.861 | | 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= 148 ------ stepsize= 0.0002 ----------------------- | Etotal =-25481.728 grad(E)=0.601 E(BOND)=773.883 E(ANGL)=393.919 | | E(DIHE)=4113.568 E(IMPR)=94.876 E(VDW )=1780.245 E(ELEC)=-32710.855 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=69.816 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-25482.251 grad(E)=0.822 E(BOND)=774.390 E(ANGL)=393.954 | | E(DIHE)=4113.610 E(IMPR)=95.046 E(VDW )=1781.737 E(ELEC)=-32713.527 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=69.709 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-25482.382 grad(E)=0.536 E(BOND)=774.186 E(ANGL)=393.912 | | E(DIHE)=4113.596 E(IMPR)=94.788 E(VDW )=1781.272 E(ELEC)=-32712.703 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=69.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-25483.147 grad(E)=0.364 E(BOND)=773.869 E(ANGL)=393.703 | | E(DIHE)=4113.588 E(IMPR)=94.689 E(VDW )=1782.127 E(ELEC)=-32713.614 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=69.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-25483.367 grad(E)=0.495 E(BOND)=773.737 E(ANGL)=393.615 | | E(DIHE)=4113.587 E(IMPR)=94.787 E(VDW )=1782.903 E(ELEC)=-32714.427 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=69.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-25484.123 grad(E)=0.607 E(BOND)=773.298 E(ANGL)=393.797 | | E(DIHE)=4113.619 E(IMPR)=94.706 E(VDW )=1784.190 E(ELEC)=-32716.105 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=69.555 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-25484.131 grad(E)=0.550 E(BOND)=773.321 E(ANGL)=393.770 | | E(DIHE)=4113.615 E(IMPR)=94.668 E(VDW )=1784.070 E(ELEC)=-32715.952 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=69.561 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-25484.900 grad(E)=0.491 E(BOND)=773.001 E(ANGL)=394.158 | | E(DIHE)=4113.588 E(IMPR)=94.515 E(VDW )=1785.202 E(ELEC)=-32717.736 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=69.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-25484.900 grad(E)=0.495 E(BOND)=773.000 E(ANGL)=394.161 | | E(DIHE)=4113.587 E(IMPR)=94.517 E(VDW )=1785.210 E(ELEC)=-32717.748 | | E(HARM)=0.000 E(CDIH)=2.853 E(NCS )=0.000 E(NOE )=69.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-25485.617 grad(E)=0.447 E(BOND)=772.560 E(ANGL)=394.247 | | E(DIHE)=4113.486 E(IMPR)=94.474 E(VDW )=1786.219 E(ELEC)=-32718.965 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=69.507 | | 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= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-25485.633 grad(E)=0.518 E(BOND)=772.509 E(ANGL)=394.277 | | E(DIHE)=4113.471 E(IMPR)=94.527 E(VDW )=1786.398 E(ELEC)=-32719.178 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=69.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-25486.180 grad(E)=0.716 E(BOND)=771.917 E(ANGL)=394.213 | | E(DIHE)=4113.406 E(IMPR)=94.717 E(VDW )=1787.503 E(ELEC)=-32720.263 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=69.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-25486.217 grad(E)=0.562 E(BOND)=772.010 E(ANGL)=394.208 | | E(DIHE)=4113.419 E(IMPR)=94.580 E(VDW )=1787.278 E(ELEC)=-32720.044 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=69.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-25486.907 grad(E)=0.397 E(BOND)=771.658 E(ANGL)=394.017 | | E(DIHE)=4113.401 E(IMPR)=94.455 E(VDW )=1788.079 E(ELEC)=-32720.812 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=69.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-25486.929 grad(E)=0.468 E(BOND)=771.611 E(ANGL)=393.995 | | E(DIHE)=4113.400 E(IMPR)=94.500 E(VDW )=1788.256 E(ELEC)=-32720.979 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=69.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-25487.616 grad(E)=0.377 E(BOND)=771.706 E(ANGL)=393.648 | | E(DIHE)=4113.310 E(IMPR)=94.466 E(VDW )=1788.868 E(ELEC)=-32721.885 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=69.459 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-25487.739 grad(E)=0.541 E(BOND)=771.862 E(ANGL)=393.484 | | E(DIHE)=4113.255 E(IMPR)=94.589 E(VDW )=1789.266 E(ELEC)=-32722.460 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=69.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-25488.157 grad(E)=0.785 E(BOND)=772.593 E(ANGL)=393.311 | | E(DIHE)=4113.120 E(IMPR)=94.918 E(VDW )=1790.222 E(ELEC)=-32724.591 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=69.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-25488.285 grad(E)=0.499 E(BOND)=772.314 E(ANGL)=393.340 | | E(DIHE)=4113.163 E(IMPR)=94.623 E(VDW )=1789.906 E(ELEC)=-32723.898 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=69.428 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-25488.960 grad(E)=0.346 E(BOND)=772.674 E(ANGL)=393.463 | | E(DIHE)=4113.144 E(IMPR)=94.421 E(VDW )=1790.426 E(ELEC)=-32725.355 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=69.432 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-25489.134 grad(E)=0.478 E(BOND)=773.096 E(ANGL)=393.645 | | E(DIHE)=4113.131 E(IMPR)=94.413 E(VDW )=1790.865 E(ELEC)=-32726.558 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=69.437 | | 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= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-25489.638 grad(E)=0.714 E(BOND)=773.604 E(ANGL)=393.874 | | E(DIHE)=4112.961 E(IMPR)=94.463 E(VDW )=1791.644 E(ELEC)=-32728.408 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=69.431 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-25489.710 grad(E)=0.512 E(BOND)=773.434 E(ANGL)=393.789 | | E(DIHE)=4113.003 E(IMPR)=94.316 E(VDW )=1791.437 E(ELEC)=-32727.925 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=69.432 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-25490.356 grad(E)=0.417 E(BOND)=773.663 E(ANGL)=393.800 | | E(DIHE)=4113.018 E(IMPR)=94.131 E(VDW )=1791.918 E(ELEC)=-32729.060 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=69.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-25490.366 grad(E)=0.469 E(BOND)=773.715 E(ANGL)=393.814 | | E(DIHE)=4113.020 E(IMPR)=94.147 E(VDW )=1791.986 E(ELEC)=-32729.215 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=69.399 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-25490.872 grad(E)=0.565 E(BOND)=773.905 E(ANGL)=393.653 | | E(DIHE)=4113.080 E(IMPR)=94.203 E(VDW )=1792.372 E(ELEC)=-32730.208 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=69.351 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-25490.875 grad(E)=0.523 E(BOND)=773.883 E(ANGL)=393.660 | | E(DIHE)=4113.075 E(IMPR)=94.172 E(VDW )=1792.343 E(ELEC)=-32730.135 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=69.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-25491.469 grad(E)=0.391 E(BOND)=774.038 E(ANGL)=393.498 | | E(DIHE)=4113.086 E(IMPR)=94.142 E(VDW )=1792.693 E(ELEC)=-32731.032 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=69.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-25491.486 grad(E)=0.458 E(BOND)=774.094 E(ANGL)=393.481 | | E(DIHE)=4113.089 E(IMPR)=94.194 E(VDW )=1792.765 E(ELEC)=-32731.212 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=69.297 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-25492.122 grad(E)=0.334 E(BOND)=774.056 E(ANGL)=393.447 | | E(DIHE)=4113.130 E(IMPR)=94.136 E(VDW )=1793.058 E(ELEC)=-32732.046 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=69.260 | | 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= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-25492.214 grad(E)=0.451 E(BOND)=774.105 E(ANGL)=393.473 | | E(DIHE)=4113.157 E(IMPR)=94.233 E(VDW )=1793.226 E(ELEC)=-32732.504 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=69.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-25492.879 grad(E)=0.511 E(BOND)=773.703 E(ANGL)=393.385 | | E(DIHE)=4112.969 E(IMPR)=94.496 E(VDW )=1793.657 E(ELEC)=-32733.152 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=69.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-25492.881 grad(E)=0.481 E(BOND)=773.715 E(ANGL)=393.383 | | E(DIHE)=4112.979 E(IMPR)=94.461 E(VDW )=1793.632 E(ELEC)=-32733.115 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=69.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-25493.259 grad(E)=0.664 E(BOND)=773.238 E(ANGL)=393.356 | | E(DIHE)=4112.855 E(IMPR)=94.685 E(VDW )=1793.916 E(ELEC)=-32733.338 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=69.208 | | 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= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-25493.347 grad(E)=0.440 E(BOND)=773.345 E(ANGL)=393.342 | | E(DIHE)=4112.891 E(IMPR)=94.481 E(VDW )=1793.827 E(ELEC)=-32733.271 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=69.209 | | 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= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-25493.883 grad(E)=0.323 E(BOND)=773.081 E(ANGL)=393.247 | | E(DIHE)=4112.833 E(IMPR)=94.439 E(VDW )=1793.978 E(ELEC)=-32733.490 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=69.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-25493.967 grad(E)=0.443 E(BOND)=772.998 E(ANGL)=393.235 | | E(DIHE)=4112.802 E(IMPR)=94.517 E(VDW )=1794.071 E(ELEC)=-32733.615 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=69.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-25494.329 grad(E)=0.696 E(BOND)=773.093 E(ANGL)=393.226 | | E(DIHE)=4112.660 E(IMPR)=94.830 E(VDW )=1794.441 E(ELEC)=-32734.618 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=69.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-25494.405 grad(E)=0.474 E(BOND)=773.036 E(ANGL)=393.207 | | E(DIHE)=4112.701 E(IMPR)=94.611 E(VDW )=1794.330 E(ELEC)=-32734.324 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=69.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-25494.973 grad(E)=0.341 E(BOND)=773.278 E(ANGL)=393.165 | | E(DIHE)=4112.634 E(IMPR)=94.482 E(VDW )=1794.668 E(ELEC)=-32735.252 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=69.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-25495.028 grad(E)=0.442 E(BOND)=773.433 E(ANGL)=393.181 | | E(DIHE)=4112.608 E(IMPR)=94.517 E(VDW )=1794.815 E(ELEC)=-32735.644 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=69.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1042945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-25495.393 grad(E)=0.640 E(BOND)=773.815 E(ANGL)=393.110 | | E(DIHE)=4112.575 E(IMPR)=94.573 E(VDW )=1795.223 E(ELEC)=-32736.765 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=69.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-25495.437 grad(E)=0.470 E(BOND)=773.700 E(ANGL)=393.115 | | E(DIHE)=4112.583 E(IMPR)=94.464 E(VDW )=1795.121 E(ELEC)=-32736.490 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=69.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-25495.971 grad(E)=0.312 E(BOND)=773.911 E(ANGL)=393.052 | | E(DIHE)=4112.554 E(IMPR)=94.370 E(VDW )=1795.397 E(ELEC)=-32737.319 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=69.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-25496.027 grad(E)=0.399 E(BOND)=774.058 E(ANGL)=393.057 | | E(DIHE)=4112.543 E(IMPR)=94.416 E(VDW )=1795.523 E(ELEC)=-32737.687 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=69.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-25496.572 grad(E)=0.323 E(BOND)=774.235 E(ANGL)=393.084 | | E(DIHE)=4112.513 E(IMPR)=94.410 E(VDW )=1795.782 E(ELEC)=-32738.615 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=69.208 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-25496.620 grad(E)=0.422 E(BOND)=774.350 E(ANGL)=393.125 | | E(DIHE)=4112.505 E(IMPR)=94.490 E(VDW )=1795.888 E(ELEC)=-32738.983 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=69.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-25497.068 grad(E)=0.575 E(BOND)=774.827 E(ANGL)=393.339 | | E(DIHE)=4112.507 E(IMPR)=94.517 E(VDW )=1796.336 E(ELEC)=-32740.494 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=69.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-25497.097 grad(E)=0.454 E(BOND)=774.708 E(ANGL)=393.281 | | E(DIHE)=4112.506 E(IMPR)=94.441 E(VDW )=1796.246 E(ELEC)=-32740.197 | | E(HARM)=0.000 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=69.139 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-25497.549 grad(E)=0.440 E(BOND)=775.129 E(ANGL)=393.493 | | E(DIHE)=4112.536 E(IMPR)=94.246 E(VDW )=1796.645 E(ELEC)=-32741.407 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=69.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-25497.550 grad(E)=0.418 E(BOND)=775.103 E(ANGL)=393.479 | | E(DIHE)=4112.534 E(IMPR)=94.241 E(VDW )=1796.625 E(ELEC)=-32741.348 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=69.065 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-25497.985 grad(E)=0.399 E(BOND)=775.229 E(ANGL)=393.509 | | E(DIHE)=4112.441 E(IMPR)=94.184 E(VDW )=1796.894 E(ELEC)=-32741.988 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=68.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-25497.993 grad(E)=0.454 E(BOND)=775.259 E(ANGL)=393.521 | | E(DIHE)=4112.427 E(IMPR)=94.211 E(VDW )=1796.935 E(ELEC)=-32742.083 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=68.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.064 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.224 E(NOE)= 2.516 ========== spectrum 1 restraint 415 ========== set-i-atoms 33 GLU HG2 set-j-atoms 34 LEU HD11 34 LEU HD12 34 LEU HD13 R= 5.714 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.214 E(NOE)= 2.286 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.055 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.215 E(NOE)= 2.315 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.720 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.220 E(NOE)= 2.412 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 4 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 4 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.259 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.129 E(NOE)= 0.829 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.064 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.224 E(NOE)= 2.516 ========== spectrum 1 restraint 415 ========== set-i-atoms 33 GLU HG2 set-j-atoms 34 LEU HD11 34 LEU HD12 34 LEU HD13 R= 5.714 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.214 E(NOE)= 2.286 ========== spectrum 1 restraint 416 ========== set-i-atoms 32 ARG HG1 32 ARG HG2 set-j-atoms 33 GLU HB1 33 GLU HB2 R= 4.385 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.155 E(NOE)= 1.194 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.677 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.177 E(NOE)= 1.575 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.605 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 871 ========== set-i-atoms 70 VAL HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 4.753 NOE= 0.00 (- 0.00/+ 4.62) Delta= -0.133 E(NOE)= 0.880 ========== spectrum 1 restraint 947 ========== set-i-atoms 27 ALA HA set-j-atoms 30 GLN HB1 R= 4.418 NOE= 0.00 (- 0.00/+ 4.29) Delta= -0.128 E(NOE)= 0.818 ========== spectrum 1 restraint 961 ========== set-i-atoms 39 LEU HG set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.901 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.111 E(NOE)= 0.612 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.189 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.129 E(NOE)= 0.836 ========== spectrum 1 restraint 1020 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HG1 74 ARG HG2 R= 4.618 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.108 E(NOE)= 0.582 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.327 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 1453 ========== set-i-atoms 80 GLU HN set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 5.639 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.169 E(NOE)= 1.432 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.427 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.197 E(NOE)= 1.932 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.469 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.129 E(NOE)= 0.836 ========== spectrum 1 restraint 1617 ========== set-i-atoms 82 ALA HB1 82 ALA HB2 82 ALA HB3 set-j-atoms 325 GLN HB1 325 GLN HB2 R= 3.660 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.150 E(NOE)= 1.127 ========== spectrum 1 restraint 1807 ========== set-i-atoms 347 GLU HN set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 5.603 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.123 E(NOE)= 0.752 ========== spectrum 1 restraint 1895 ========== set-i-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.062 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.162 E(NOE)= 1.316 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.055 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.215 E(NOE)= 2.315 ========== spectrum 1 restraint 2062 ========== set-i-atoms 330 GLN HA set-j-atoms 333 GLU HG1 R= 5.309 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.169 E(NOE)= 1.421 ========== spectrum 1 restraint 2066 ========== set-i-atoms 332 ARG HG1 332 ARG HG2 set-j-atoms 333 GLU HB1 333 GLU HB2 R= 4.338 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.108 E(NOE)= 0.581 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.604 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.104 E(NOE)= 0.546 ========== spectrum 1 restraint 2176 ========== set-i-atoms 345 SER HA set-j-atoms 346 LYS HE2 R= 5.489 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.109 E(NOE)= 0.592 ========== spectrum 1 restraint 2203 ========== set-i-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 set-j-atoms 349 MET HB2 R= 5.688 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.188 E(NOE)= 1.762 ========== spectrum 1 restraint 2477 ========== set-i-atoms 376 GLY HN set-j-atoms 380 GLU HG1 R= 5.554 NOE= 0.00 (- 0.00/+ 5.44) Delta= -0.114 E(NOE)= 0.653 ========== spectrum 1 restraint 2498 ========== set-i-atoms 370 VAL HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 4.747 NOE= 0.00 (- 0.00/+ 4.62) Delta= -0.127 E(NOE)= 0.803 ========== spectrum 1 restraint 2559 ========== set-i-atoms 313 PHE HE1 313 PHE HE2 set-j-atoms 314 ARG HD1 314 ARG HD2 R= 5.616 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.146 E(NOE)= 1.069 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.186 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.126 E(NOE)= 0.797 ========== spectrum 1 restraint 2725 ========== set-i-atoms 341 PRO HD2 set-j-atoms 344 ARG HN R= 5.619 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.119 E(NOE)= 0.705 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.325 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.105 E(NOE)= 0.556 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.689 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.189 E(NOE)= 1.786 ========== spectrum 1 restraint 3077 ========== set-i-atoms 380 GLU HN set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 5.647 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.177 E(NOE)= 1.570 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.393 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.163 E(NOE)= 1.330 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.720 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.220 E(NOE)= 2.412 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.446 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.106 E(NOE)= 0.559 ========== 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= 3.659 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.149 E(NOE)= 1.105 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.082 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.132 E(NOE)= 0.870 ========== spectrum 1 restraint 3299 ========== set-i-atoms 62 LEU HB2 set-j-atoms 318 TYR HD1 318 TYR HD2 R= 4.930 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 3401 ========== set-i-atoms 25 GLN HG1 25 GLN HG2 set-j-atoms 26 GLU HN R= 4.493 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.113 E(NOE)= 0.638 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 39 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 39 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 39.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.184278E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.414 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.413522 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 25 CD | 25 NE2 ) 1.268 1.328 -0.060 0.892 250.000 ( 36 N | 36 CA ) 1.405 1.458 -0.053 0.708 250.000 ( 45 N | 45 CA ) 1.393 1.458 -0.065 1.055 250.000 ( 44 C | 45 N ) 1.267 1.329 -0.062 0.970 250.000 ( 325 CD | 325 NE2 ) 1.277 1.328 -0.051 0.652 250.000 ( 337 CD | 337 NE2 ) 1.272 1.328 -0.056 0.790 250.000 ( 339 CG | 339 CD1 ) 1.454 1.521 -0.067 1.124 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.177253E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 2 N | 2 CA | 2 C ) 105.013 111.140 -6.127 2.859 250.000 ( 10 HH11| 10 NH1 | 10 HH12) 113.097 120.002 -6.905 0.726 50.000 ( 11 HN | 11 N | 11 CA ) 112.530 119.237 -6.707 0.685 50.000 ( 11 CB | 11 CG | 11 HG ) 100.417 109.249 -8.832 1.188 50.000 ( 10 C | 11 N | 11 HN ) 124.597 119.249 5.348 0.436 50.000 ( 12 HH11| 12 NH1 | 12 HH12) 114.496 120.002 -5.506 0.462 50.000 ( 25 CB | 25 CG | 25 CD ) 117.979 112.594 5.385 2.208 250.000 ( 33 CA | 33 CB | 33 HB2 ) 103.700 109.283 -5.584 0.475 50.000 ( 33 CB | 33 CG | 33 HG2 ) 102.390 108.724 -6.334 0.611 50.000 ( 33 HG2 | 33 CG | 33 CD ) 101.785 108.588 -6.803 0.705 50.000 ( 36 HN | 36 N | 36 CA ) 113.955 119.237 -5.281 0.425 50.000 ( 36 CG | 36 CD | 36 HD2 ) 102.265 108.724 -6.458 0.635 50.000 ( 36 HH11| 36 NH1 | 36 HH12) 114.707 120.002 -5.295 0.427 50.000 ( 40 N | 40 CA | 40 HA ) 101.055 108.051 -6.995 0.745 50.000 ( 40 N | 40 CA | 40 C ) 116.989 111.140 5.850 2.606 250.000 ( 40 HH11| 40 NH1 | 40 HH12) 114.942 120.002 -5.060 0.390 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 114.531 120.002 -5.470 0.456 50.000 ( 44 HH21| 44 NH2 | 44 HH22) 114.894 120.002 -5.108 0.397 50.000 ( 46 HE2 | 46 CE | 46 NZ ) 114.102 108.939 5.163 0.406 50.000 ( 49 CG | 49 SD | 49 CE ) 95.662 100.899 -5.237 2.088 250.000 ( 55 CA | 55 CB | 55 HB1 ) 103.348 109.283 -5.935 0.536 50.000 ( 62 CA | 62 CB | 62 HB2 ) 103.217 109.283 -6.066 0.560 50.000 ( 84 CB | 84 CA | 84 C ) 104.777 110.109 -5.333 2.166 250.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.729 120.002 -5.273 0.423 50.000 ( 89 HH21| 89 NH2 | 89 HH22) 113.917 120.002 -6.085 0.564 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.177 120.002 -5.825 0.517 50.000 ( 310 CZ | 310 NH1 | 310 HH12) 125.036 119.999 5.037 0.386 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 111.846 120.002 -8.155 1.013 50.000 ( 310 HH21| 310 NH2 | 310 HH22) 112.115 120.002 -7.886 0.947 50.000 ( 311 HN | 311 N | 311 CA ) 113.257 119.237 -5.980 0.545 50.000 ( 311 CB | 311 CG | 311 HG ) 100.595 109.249 -8.654 1.141 50.000 ( 310 C | 311 N | 311 HN ) 124.757 119.249 5.508 0.462 50.000 ( 314 HH11| 314 NH1 | 314 HH12) 114.996 120.002 -5.005 0.382 50.000 ( 325 CB | 325 CG | 325 CD ) 117.614 112.594 5.020 1.919 250.000 ( 332 HH11| 332 NH1 | 332 HH12) 114.383 120.002 -5.618 0.481 50.000 ( 332 HH21| 332 NH2 | 332 HH22) 114.063 120.002 -5.938 0.537 50.000 ( 336 HH11| 336 NH1 | 336 HH12) 114.836 120.002 -5.165 0.406 50.000 ( 339 CG | 339 CD1 | 339 HD13) 103.949 109.473 -5.524 0.465 50.000 ( 340 N | 340 CA | 340 HA ) 102.636 108.051 -5.414 0.446 50.000 ( 340 CZ | 340 NH1 | 340 HH11) 125.264 119.999 5.265 0.422 50.000 ( 340 HH21| 340 NH2 | 340 HH22) 114.863 120.002 -5.139 0.402 50.000 ( 344 HH11| 344 NH1 | 344 HH12) 113.143 120.002 -6.859 0.717 50.000 ( 344 CZ | 344 NH2 | 344 HH22) 125.141 119.999 5.142 0.403 50.000 ( 344 HH21| 344 NH2 | 344 HH22) 114.051 120.002 -5.951 0.539 50.000 ( 346 HE2 | 346 CE | 346 NZ ) 114.276 108.939 5.337 0.434 50.000 ( 349 CG | 349 SD | 349 CE ) 95.174 100.899 -5.725 2.496 250.000 ( 353 CB | 353 CA | 353 C ) 115.132 110.109 5.023 1.921 250.000 ( 362 CA | 362 CB | 362 HB2 ) 102.439 109.283 -6.844 0.713 50.000 ( 369 HH21| 369 NH2 | 369 HH22) 113.370 120.002 -6.632 0.670 50.000 ( 374 HH21| 374 NH2 | 374 HH22) 114.575 120.002 -5.427 0.449 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 50 RMS deviation= 1.224 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.22424 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 50.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 166.363 180.000 13.637 5.665 100.000 0 ( 3 CA | 3 C | 4 N | 4 CA ) 173.946 180.000 6.054 1.117 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -170.211 180.000 -9.789 2.919 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 173.876 180.000 6.124 1.142 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -174.514 180.000 -5.486 0.917 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) -173.246 180.000 -6.754 1.390 100.000 0 ( 86 CA | 86 C | 87 N | 87 CA ) 174.244 180.000 5.756 1.009 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -172.695 180.000 -7.305 1.625 100.000 0 ( 303 CA | 303 C | 304 N | 304 CA ) 174.021 180.000 5.979 1.089 100.000 0 ( 326 CA | 326 C | 327 N | 327 CA ) 174.062 180.000 5.938 1.074 100.000 0 ( 327 CA | 327 C | 328 N | 328 CA ) 173.826 180.000 6.174 1.161 100.000 0 ( 340 CA | 340 C | 341 N | 341 CA ) 174.535 180.000 5.465 0.910 100.000 0 ( 345 CA | 345 C | 346 N | 346 CA ) -171.924 180.000 -8.076 1.987 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 174.817 180.000 5.183 0.818 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 174.066 180.000 5.934 1.073 100.000 0 ( 363 CA | 363 C | 364 N | 364 CA ) -174.483 180.000 -5.517 0.927 100.000 0 ( 364 CA | 364 C | 365 N | 365 CA ) -174.541 180.000 -5.459 0.908 100.000 0 ( 370 CA | 370 C | 371 N | 371 CA ) -174.158 180.000 -5.842 1.040 100.000 0 ( 373 CA | 373 C | 374 N | 374 CA ) -174.663 180.000 -5.337 0.868 100.000 0 ( 390 CA | 390 C | 391 N | 391 CA ) -174.217 180.000 -5.783 1.019 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.185 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.18457 (real) X-PLOR> evaluate ($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 7249 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7249 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 359316 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6936.431 grad(E)=3.058 E(BOND)=79.147 E(ANGL)=337.112 | | E(DIHE)=822.485 E(IMPR)=94.211 E(VDW )=-821.131 E(ELEC)=-7519.992 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=68.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 7249 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_6.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= 7249 current= 0 HEAP: maximum use= 3117927 current use= 822672 X-PLOR: total CPU time= 1507.1900 s X-PLOR: entry time at 16:23:11 21-Dec-05 X-PLOR: exit time at 16:48:18 21-Dec-05